Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99417.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= 99419. 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 5-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=acetone) ---------------------------------------------------------------------- 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=19,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7522 estimate D2E/DX2 ! ! R2 R(1,22) 1.7151 estimate D2E/DX2 ! ! R3 R(2,16) 1.3564 estimate D2E/DX2 ! ! R4 R(3,23) 1.3393 estimate D2E/DX2 ! ! R5 R(4,10) 1.4054 estimate D2E/DX2 ! ! R6 R(4,38) 0.9764 estimate D2E/DX2 ! ! R7 R(5,7) 1.35 estimate D2E/DX2 ! ! R8 R(5,12) 1.443 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2947 estimate D2E/DX2 ! ! R11 R(6,18) 1.3745 estimate D2E/DX2 ! ! R12 R(7,25) 1.3241 estimate D2E/DX2 ! ! R13 R(8,21) 1.3205 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1628 estimate D2E/DX2 ! ! R16 R(10,11) 1.5572 estimate D2E/DX2 ! ! R17 R(10,12) 1.5493 estimate D2E/DX2 ! ! R18 R(10,13) 1.5317 estimate D2E/DX2 ! ! R19 R(11,14) 1.5295 estimate D2E/DX2 ! ! R20 R(11,15) 1.5017 estimate D2E/DX2 ! ! R21 R(11,32) 1.0959 estimate D2E/DX2 ! ! R22 R(12,33) 1.0928 estimate D2E/DX2 ! ! R23 R(12,34) 1.0892 estimate D2E/DX2 ! ! R24 R(13,16) 1.3943 estimate D2E/DX2 ! ! R25 R(13,17) 1.3956 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0933 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3854 estimate D2E/DX2 ! ! R30 R(17,20) 1.3913 estimate D2E/DX2 ! ! R31 R(17,39) 1.0846 estimate D2E/DX2 ! ! R32 R(18,22) 1.3731 estimate D2E/DX2 ! ! R33 R(18,24) 1.4676 estimate D2E/DX2 ! ! R34 R(19,23) 1.3891 estimate D2E/DX2 ! ! R35 R(19,40) 1.0837 estimate D2E/DX2 ! ! R36 R(20,23) 1.3881 estimate D2E/DX2 ! ! R37 R(20,41) 1.0846 estimate D2E/DX2 ! ! R38 R(21,42) 1.0809 estimate D2E/DX2 ! ! R39 R(22,43) 1.0809 estimate D2E/DX2 ! ! R40 R(24,26) 1.4021 estimate D2E/DX2 ! ! R41 R(24,27) 1.4026 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3858 estimate D2E/DX2 ! ! R44 R(26,45) 1.086 estimate D2E/DX2 ! ! R45 R(27,29) 1.3864 estimate D2E/DX2 ! ! R46 R(27,46) 1.0852 estimate D2E/DX2 ! ! R47 R(28,30) 1.4023 estimate D2E/DX2 ! ! R48 R(28,47) 1.0854 estimate D2E/DX2 ! ! R49 R(29,30) 1.4017 estimate D2E/DX2 ! ! R50 R(29,48) 1.0855 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2976 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.733 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7108 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4647 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.0826 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2135 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4651 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4445 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.627 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.8488 estimate D2E/DX2 ! ! A11 A(4,10,13) 111.0233 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1771 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1671 estimate D2E/DX2 ! ! A14 A(12,10,13) 109.967 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9953 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.2962 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4366 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2398 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6817 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.069 estimate D2E/DX2 ! ! A21 A(5,12,10) 109.9704 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0751 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9924 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4432 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9996 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3211 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.9816 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4713 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5468 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7092 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5286 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2772 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9141 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.6282 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6781 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.6225 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6866 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2923 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.181 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.525 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1391 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.5043 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3551 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.636 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.629 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7266 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.467 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0442 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.4886 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5324 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7237 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7438 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5751 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5988 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8257 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1735 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9801 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8419 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6133 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5977 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7889 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9397 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.0824 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9777 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0341 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.546 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4182 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7786 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1642 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0511 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6516 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5242 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8241 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8276 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5987 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.5725 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9299 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.518 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5521 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8323 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9738 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1936 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.93 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9563 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3126 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.4482 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3072 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9781 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -162.0821 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -42.6828 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 78.4995 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.0506 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9479 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.4642 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.34 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.0508 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.5485 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.6473 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -11.9365 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3838 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.8266 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.2719 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9385 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2226 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.4942 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0239 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.0404 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.2411 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.2964 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1397 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.0817 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.5518 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9204 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.4455 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.7367 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7422 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.9947 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.8125 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7086 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1488 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.6689 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1478 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.4399 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -47.7515 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.4755 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -170.7626 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.046 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -50.678 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.3866 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.5781 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.698 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.8795 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.8822 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.6279 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.6104 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3567 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4051 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9486 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.1712 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.3013 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.8393 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.9592 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.9108 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.719 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.1612 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.9689 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.2859 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.3339 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.1007 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.2795 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2412 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.139 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0514 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.4688 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8218 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3016 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.6215 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.8144 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.155 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.409 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7242 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1144 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1945 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.644 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0858 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9987 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6377 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4494 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2584 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9549 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.1813 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.032 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.2904 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.9139 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.8251 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.9707 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9928 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0683 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1695 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.906 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8734 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.2028 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0413 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8825 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2355 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.6721 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5605 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5319 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3126 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.5391 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4893 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.659 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2435 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8365 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8588 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7342 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.103 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8012 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9512 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.047 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1511 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9582 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4461 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.361 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.221 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9724 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8739 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0673 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860027 0.0634794 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2462 998. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26194320 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01091 -24.77587 -24.76635 -19.19632 -14.47472 Alpha occ. eigenvalues -- -14.41167 -14.38006 -14.37852 -14.37425 -10.31551 Alpha occ. eigenvalues -- -10.31194 -10.29997 -10.29000 -10.28777 -10.27022 Alpha occ. eigenvalues -- -10.26740 -10.26453 -10.26390 -10.26346 -10.25526 Alpha occ. eigenvalues -- -10.24931 -10.24323 -10.24237 -10.24147 -10.23744 Alpha occ. eigenvalues -- -10.23464 -10.23381 -10.23288 -10.23042 -10.22734 Alpha occ. eigenvalues -- -10.20288 -8.02724 -5.97367 -5.97004 -5.96737 Alpha occ. eigenvalues -- -1.25972 -1.25538 -1.12192 -1.06066 -1.00089 Alpha occ. eigenvalues -- -0.94055 -0.93380 -0.89974 -0.89869 -0.87626 Alpha occ. eigenvalues -- -0.84604 -0.82786 -0.81788 -0.79051 -0.78376 Alpha occ. eigenvalues -- -0.78260 -0.76349 -0.74656 -0.69025 -0.67407 Alpha occ. eigenvalues -- -0.65637 -0.65557 -0.65331 -0.64208 -0.62299 Alpha occ. eigenvalues -- -0.61586 -0.60406 -0.58164 -0.57411 -0.56192 Alpha occ. eigenvalues -- -0.55609 -0.55219 -0.53415 -0.53182 -0.51252 Alpha occ. eigenvalues -- -0.50931 -0.49821 -0.49164 -0.48804 -0.48132 Alpha occ. eigenvalues -- -0.47787 -0.46960 -0.46230 -0.45931 -0.45360 Alpha occ. eigenvalues -- -0.44874 -0.44668 -0.44484 -0.44283 -0.43559 Alpha occ. eigenvalues -- -0.42562 -0.41667 -0.41355 -0.40333 -0.40133 Alpha occ. eigenvalues -- -0.38818 -0.38607 -0.38198 -0.37799 -0.37469 Alpha occ. eigenvalues -- -0.37223 -0.37065 -0.36863 -0.36446 -0.35791 Alpha occ. eigenvalues -- -0.34704 -0.33846 -0.31637 -0.30906 -0.30528 Alpha occ. eigenvalues -- -0.30203 -0.29372 -0.28668 -0.28263 -0.28112 Alpha occ. eigenvalues -- -0.27292 -0.25931 -0.23883 Alpha virt. eigenvalues -- -0.06588 -0.03122 -0.01712 -0.01560 -0.00666 Alpha virt. eigenvalues -- -0.00347 0.01373 0.03136 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08248 0.08944 0.10226 0.10666 0.10919 Alpha virt. eigenvalues -- 0.12609 0.12995 0.13315 0.13919 0.14609 Alpha virt. eigenvalues -- 0.14962 0.15377 0.15620 0.15865 0.16880 Alpha virt. eigenvalues -- 0.17376 0.17561 0.17635 0.18133 0.18535 Alpha virt. eigenvalues -- 0.18988 0.19901 0.20402 0.20880 0.21366 Alpha virt. eigenvalues -- 0.21827 0.22241 0.22480 0.23681 0.24553 Alpha virt. eigenvalues -- 0.25267 0.25423 0.26122 0.27150 0.27486 Alpha virt. eigenvalues -- 0.29059 0.30166 0.30434 0.30665 0.32384 Alpha virt. eigenvalues -- 0.33023 0.33679 0.34458 0.35498 0.36853 Alpha virt. eigenvalues -- 0.37973 0.38247 0.39068 0.40035 0.40482 Alpha virt. eigenvalues -- 0.43644 0.43802 0.44283 0.45445 0.48372 Alpha virt. eigenvalues -- 0.48829 0.50095 0.50394 0.51055 0.51924 Alpha virt. eigenvalues -- 0.51994 0.52245 0.52692 0.53465 0.54179 Alpha virt. eigenvalues -- 0.54303 0.54618 0.55046 0.55443 0.56288 Alpha virt. eigenvalues -- 0.56707 0.57569 0.57824 0.58457 0.58487 Alpha virt. eigenvalues -- 0.58702 0.59265 0.59514 0.59905 0.60348 Alpha virt. eigenvalues -- 0.61323 0.61381 0.62192 0.62303 0.63415 Alpha virt. eigenvalues -- 0.63832 0.64650 0.65342 0.65733 0.65816 Alpha virt. eigenvalues -- 0.65993 0.66507 0.66700 0.67301 0.68090 Alpha virt. eigenvalues -- 0.68918 0.70254 0.71228 0.71952 0.72818 Alpha virt. eigenvalues -- 0.72964 0.73969 0.74780 0.75263 0.76286 Alpha virt. eigenvalues -- 0.76908 0.77418 0.78432 0.78768 0.79149 Alpha virt. eigenvalues -- 0.79373 0.79798 0.80172 0.80979 0.81399 Alpha virt. eigenvalues -- 0.81993 0.82731 0.82831 0.83324 0.83879 Alpha virt. eigenvalues -- 0.84192 0.84533 0.84830 0.85972 0.86452 Alpha virt. eigenvalues -- 0.87100 0.87261 0.88295 0.88545 0.88702 Alpha virt. eigenvalues -- 0.89024 0.89695 0.90607 0.90716 0.91461 Alpha virt. eigenvalues -- 0.92336 0.93553 0.93824 0.95209 0.95771 Alpha virt. eigenvalues -- 0.95931 0.96981 0.98363 0.98553 0.99206 Alpha virt. eigenvalues -- 1.00071 1.00190 1.00977 1.02146 1.02617 Alpha virt. eigenvalues -- 1.04272 1.04721 1.05538 1.07544 1.09076 Alpha virt. eigenvalues -- 1.10034 1.11737 1.12583 1.13263 1.14115 Alpha virt. eigenvalues -- 1.15427 1.15910 1.16953 1.17105 1.18101 Alpha virt. eigenvalues -- 1.19273 1.19810 1.21274 1.21920 1.22319 Alpha virt. eigenvalues -- 1.23245 1.23493 1.24232 1.25591 1.27031 Alpha virt. eigenvalues -- 1.28035 1.28841 1.29505 1.30966 1.31501 Alpha virt. eigenvalues -- 1.32053 1.32625 1.34529 1.35361 1.36100 Alpha virt. eigenvalues -- 1.36864 1.36944 1.37327 1.37870 1.38312 Alpha virt. eigenvalues -- 1.38609 1.39156 1.39703 1.40032 1.41645 Alpha virt. eigenvalues -- 1.43065 1.43274 1.43664 1.44745 1.45593 Alpha virt. eigenvalues -- 1.46118 1.47719 1.48640 1.49363 1.50248 Alpha virt. eigenvalues -- 1.51742 1.52023 1.52200 1.53548 1.54320 Alpha virt. eigenvalues -- 1.57462 1.59568 1.61048 1.62723 1.62999 Alpha virt. eigenvalues -- 1.64632 1.66034 1.67612 1.68713 1.70464 Alpha virt. eigenvalues -- 1.72217 1.73196 1.74945 1.75051 1.75372 Alpha virt. eigenvalues -- 1.76541 1.77063 1.77281 1.78701 1.79671 Alpha virt. eigenvalues -- 1.80330 1.80703 1.80997 1.81472 1.81979 Alpha virt. eigenvalues -- 1.82439 1.83150 1.84975 1.85736 1.86283 Alpha virt. eigenvalues -- 1.87504 1.88530 1.89137 1.90199 1.91472 Alpha virt. eigenvalues -- 1.91689 1.92509 1.92927 1.93218 1.93280 Alpha virt. eigenvalues -- 1.93548 1.94145 1.95476 1.95947 1.96601 Alpha virt. eigenvalues -- 1.96867 1.97812 1.98140 1.98891 2.00233 Alpha virt. eigenvalues -- 2.00944 2.01495 2.02599 2.04110 2.05163 Alpha virt. eigenvalues -- 2.05550 2.06223 2.06536 2.06861 2.08324 Alpha virt. eigenvalues -- 2.09158 2.09808 2.10736 2.11129 2.11971 Alpha virt. eigenvalues -- 2.12429 2.12975 2.15022 2.15385 2.16189 Alpha virt. eigenvalues -- 2.18214 2.18975 2.20988 2.22110 2.22859 Alpha virt. eigenvalues -- 2.24108 2.24693 2.24933 2.25773 2.26281 Alpha virt. eigenvalues -- 2.27236 2.27743 2.28257 2.28967 2.29503 Alpha virt. eigenvalues -- 2.30078 2.31101 2.31552 2.33082 2.33167 Alpha virt. eigenvalues -- 2.35369 2.35525 2.35706 2.37318 2.37945 Alpha virt. eigenvalues -- 2.39321 2.39853 2.40145 2.41070 2.41563 Alpha virt. eigenvalues -- 2.42347 2.44236 2.45373 2.46030 2.46871 Alpha virt. eigenvalues -- 2.47914 2.49017 2.49291 2.50304 2.50503 Alpha virt. eigenvalues -- 2.50956 2.52557 2.53938 2.54254 2.55710 Alpha virt. eigenvalues -- 2.56745 2.57158 2.58110 2.58528 2.58624 Alpha virt. eigenvalues -- 2.58908 2.59565 2.60227 2.61256 2.61565 Alpha virt. eigenvalues -- 2.62130 2.64386 2.64747 2.66049 2.66269 Alpha virt. eigenvalues -- 2.67139 2.68954 2.69510 2.69839 2.70111 Alpha virt. eigenvalues -- 2.72154 2.73248 2.74992 2.75854 2.76319 Alpha virt. eigenvalues -- 2.77634 2.78794 2.79670 2.80494 2.82372 Alpha virt. eigenvalues -- 2.83438 2.83623 2.84512 2.87150 2.89054 Alpha virt. eigenvalues -- 2.89975 2.91609 2.91834 2.94201 2.95102 Alpha virt. eigenvalues -- 2.98002 2.98476 3.02458 3.05150 3.05408 Alpha virt. eigenvalues -- 3.05861 3.07109 3.09150 3.11137 3.13218 Alpha virt. eigenvalues -- 3.14362 3.18584 3.19684 3.19998 3.20421 Alpha virt. eigenvalues -- 3.24603 3.25980 3.26935 3.31122 3.32583 Alpha virt. eigenvalues -- 3.36136 3.36596 3.39525 3.40791 3.46682 Alpha virt. eigenvalues -- 3.47465 3.48119 3.48643 3.50990 3.52670 Alpha virt. eigenvalues -- 3.54699 3.56601 3.58023 3.78859 3.82171 Alpha virt. eigenvalues -- 3.84460 3.97616 4.04086 4.06546 4.09472 Alpha virt. eigenvalues -- 4.10248 4.11131 4.14982 4.16418 4.16781 Alpha virt. eigenvalues -- 4.19147 4.19653 4.24871 4.29145 4.33076 Alpha virt. eigenvalues -- 4.37438 4.38536 4.42985 4.43542 4.45038 Alpha virt. eigenvalues -- 4.45604 4.49979 4.53860 4.61967 4.64864 Alpha virt. eigenvalues -- 4.65636 4.77622 4.87966 4.91822 5.33259 Alpha virt. eigenvalues -- 5.73202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340851 -0.000065 -0.000000 0.000003 0.000039 -0.082886 2 F -0.000065 9.108902 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082251 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.226361 -0.005546 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005546 6.764655 0.000012 6 N -0.082886 -0.000000 -0.000000 0.003613 0.000012 6.896279 7 N -0.000002 -0.000006 -0.000000 -0.016933 0.257932 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076033 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002802 -0.000070 0.000000 0.223025 -0.040805 -0.004016 11 C -0.064195 -0.005510 -0.000000 -0.063087 0.003884 -0.065056 12 C 0.002953 -0.001827 -0.000000 -0.044325 0.232990 -0.003892 13 C -0.000245 -0.057774 0.000014 -0.055084 -0.012603 0.000050 14 C 0.003523 0.000088 -0.000000 -0.003620 -0.000092 -0.006733 15 C 0.293679 -0.000042 0.000000 -0.004176 0.000407 0.442496 16 C -0.000060 0.268003 0.003338 0.003192 -0.000749 -0.000002 17 C 0.000004 0.003033 0.003231 -0.007847 0.000798 0.000003 18 C -0.088872 -0.000000 -0.000000 0.000340 -0.000006 0.429049 19 C -0.000001 -0.037520 -0.037213 -0.000052 -0.000054 0.000000 20 C -0.000000 -0.000035 -0.041045 0.000935 0.000007 0.000000 21 C -0.000002 0.000431 0.000000 -0.000221 0.381573 -0.000000 22 C 0.317233 0.000000 0.000000 -0.000013 -0.000001 -0.109403 23 C -0.000000 0.002552 0.287822 -0.000015 0.000026 0.000000 24 C 0.003161 -0.000000 -0.000000 0.000030 -0.000000 -0.069304 25 C 0.000000 -0.000001 0.000000 0.000228 -0.109884 -0.000000 26 C 0.000238 0.000000 0.000000 0.000000 0.000000 0.004686 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008409 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001003 0.012206 0.000000 0.003107 0.000004 0.003743 33 H -0.002092 0.000183 0.000000 -0.000405 -0.035684 0.002061 34 H 0.001696 0.011132 0.000000 0.003482 -0.032598 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007618 -0.000002 0.007882 36 H -0.000167 0.000005 0.000000 -0.000407 -0.000001 0.000269 37 H 0.000889 -0.000000 0.000000 0.000209 0.000001 -0.000253 38 H 0.000012 0.000002 0.000000 0.286998 -0.008400 0.000020 39 H 0.000000 -0.000019 -0.000021 0.020719 0.000046 -0.000000 40 H 0.000000 -0.000527 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000923 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001719 -0.000000 0.000001 -0.041502 0.000000 43 H -0.028705 0.000000 -0.000000 -0.000000 0.000000 0.003914 44 H 0.000000 -0.000000 0.000000 0.000005 0.005049 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000124 -0.000000 -0.000000 0.000681 -0.000000 0.017105 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002802 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-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000681 -0.000000 -0.000000 5 N 0.000000 0.005049 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003914 -0.000000 0.000009 0.017105 0.000001 -0.000003 7 N 0.000000 -0.047258 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040314 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000547 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002399 -0.000000 -0.000001 -0.000450 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006059 0.000000 -0.009964 -0.011197 -0.000161 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006033 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364082 -0.000000 0.004586 0.000678 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005405 0.000000 -0.034413 -0.040844 0.002599 0.002865 25 C 0.000000 0.404393 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002431 -0.000000 0.374310 0.004625 -0.027317 0.000460 27 C -0.000177 0.000000 0.004573 0.375049 0.000518 -0.027863 28 C 0.000064 -0.000000 -0.031958 0.000389 0.379695 0.003908 29 C 0.000002 -0.000000 0.000471 -0.033674 0.003838 0.380439 30 C 0.000000 0.000000 0.003362 0.003562 -0.039631 -0.040589 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005322 -0.005503 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000186 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462756 -0.000000 0.002042 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497609 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002042 -0.000000 0.531325 -0.000129 -0.004124 0.000015 46 H -0.000010 -0.000000 -0.000129 0.520826 0.000014 -0.004147 47 H -0.000001 0.000000 -0.004124 0.000014 0.516629 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004147 -0.000132 0.518638 Mulliken charges: 1 1 S 0.306343 2 F -0.303713 3 F -0.295887 4 O -0.578662 5 N -0.282288 6 N -0.462123 7 N -0.326944 8 N -0.511809 9 N -0.538831 10 C 0.218218 11 C -0.149500 12 C -0.122427 13 C -0.010783 14 C -0.381973 15 C 0.034439 16 C 0.340464 17 C -0.150109 18 C 0.254247 19 C -0.241911 20 C -0.192703 21 C 0.272974 22 C -0.391204 23 C 0.361648 24 C 0.053284 25 C 0.206965 26 C -0.156862 27 C -0.146140 28 C -0.118662 29 C -0.113562 30 C 0.039647 31 C 0.280661 32 H 0.164088 33 H 0.198518 34 H 0.185617 35 H 0.162415 36 H 0.144199 37 H 0.145771 38 H 0.349505 39 H 0.163122 40 H 0.179996 41 H 0.166167 42 H 0.198439 43 H 0.202707 44 H 0.174723 45 H 0.160138 46 H 0.167416 47 H 0.172844 48 H 0.171539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.306343 2 F -0.303713 3 F -0.295887 4 O -0.229157 5 N -0.282288 6 N -0.462123 7 N -0.326944 8 N -0.511809 9 N -0.538831 10 C 0.218218 11 C 0.014588 12 C 0.261708 13 C -0.010783 14 C 0.070411 15 C 0.034439 16 C 0.340464 17 C 0.013014 18 C 0.254247 19 C -0.061915 20 C -0.026536 21 C 0.471413 22 C -0.188497 23 C 0.361648 24 C 0.053284 25 C 0.381688 26 C 0.003276 27 C 0.021276 28 C 0.054182 29 C 0.057977 30 C 0.039647 31 C 0.280661 Electronic spatial extent (au): = 17105.9168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1489 Y= -3.3469 Z= 5.4201 Tot= 8.1908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.3729 YY= -189.5097 ZZ= -165.4504 XY= -5.0777 XZ= 26.4664 YZ= -5.7851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5953 YY= 12.2680 ZZ= 36.3273 XY= -5.0777 XZ= 26.4664 YZ= -5.7851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -591.7788 YYY= 13.3518 ZZZ= -37.7782 XYY= 7.2556 XXY= -153.8107 XXZ= 228.9995 XZZ= -31.8881 YZZ= 13.8627 YYZ= -33.6835 XYZ= 22.8348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25037.4667 YYYY= -2756.0026 ZZZZ= -1953.9995 XXXY= -676.2166 XXXZ= 1686.9884 YYYX= 368.8358 YYYZ= 97.0460 ZZZX= 67.9671 ZZZY= 174.7623 XXYY= -3816.2595 XXZZ= -3362.4837 YYZZ= -783.0996 XXYZ= 116.2503 YYXZ= 60.3551 ZZXY= -33.7108 N-N= 3.115584550368D+03 E-N=-1.043130332748D+04 KE= 1.781317353812D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.001134608 0.000547994 -0.001298263 2 9 -0.000380136 0.000068808 -0.001807563 3 9 -0.002254539 -0.000181489 -0.000623024 4 8 0.001283391 0.001288305 -0.001646947 5 7 -0.002004699 0.000775530 0.000675380 6 7 0.000852566 0.000367161 -0.001880199 7 7 -0.000942157 0.001224079 0.000340296 8 7 -0.000378200 0.001111847 -0.001099433 9 7 0.001301885 0.000458703 -0.000639683 10 6 -0.001249583 -0.000767963 0.001971493 11 6 -0.000492086 -0.000005104 0.000508152 12 6 0.000265840 -0.001153255 0.000819463 13 6 0.000312904 0.000142317 -0.000527427 14 6 -0.000176354 -0.000003445 0.000409623 15 6 -0.001720307 -0.000707309 0.002285595 16 6 0.000418044 -0.000384061 0.002184569 17 6 0.000607414 0.000005254 0.000228364 18 6 0.000244302 -0.000079881 0.000661240 19 6 -0.000802696 -0.000020563 -0.000062186 20 6 -0.000982413 0.000134976 -0.000874888 21 6 0.001831047 -0.004060266 0.002719946 22 6 -0.000103097 -0.000215793 0.000137529 23 6 0.003320342 0.000174662 0.001083008 24 6 -0.000724387 -0.000034310 0.000278504 25 6 0.001252363 0.001415429 -0.002897479 26 6 0.000558902 -0.000511159 0.001180716 27 6 0.000423279 0.000109150 -0.000273410 28 6 0.001250651 -0.000107460 0.000771966 29 6 -0.000284374 0.000687846 -0.002093542 30 6 -0.000181619 -0.000074384 0.000129036 31 6 -0.002290533 -0.000732937 0.000926943 32 1 0.000408950 -0.000009886 -0.000454242 33 1 -0.000350932 0.000331423 0.000395325 34 1 0.000247311 0.000331559 -0.000237530 35 1 -0.000134486 -0.000452948 -0.000395894 36 1 0.000121854 -0.000070260 -0.000048220 37 1 -0.000143779 0.000087653 0.000024992 38 1 -0.000598068 -0.000186005 -0.000410587 39 1 -0.000590787 0.000161031 -0.000381838 40 1 0.000090133 -0.000036730 0.000264326 41 1 0.000297311 0.000040588 -0.000250071 42 1 0.000316567 -0.000059104 0.000129233 43 1 -0.000010690 -0.000146230 0.000336427 44 1 0.000095290 0.000093699 -0.000305137 45 1 0.000227072 0.000302925 -0.000275578 46 1 0.000746795 0.000399971 -0.000422189 47 1 -0.000366622 -0.000220187 0.000480047 48 1 -0.000446274 -0.000040180 -0.000036845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060266 RMS 0.000966020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003565387 RMS 0.000611335 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-5.41297051D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06988896 RMS(Int)= 0.00113308 Iteration 2 RMS(Cart)= 0.00216371 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00090 0.00000 -0.00293 -0.00293 3.30833 R2 3.24101 -0.00097 0.00000 -0.00326 -0.00326 3.23775 R3 2.56331 -0.00184 0.00000 -0.00342 -0.00342 2.55989 R4 2.53085 0.00234 0.00000 0.00408 0.00408 2.53493 R5 2.65583 0.00235 0.00000 0.00524 0.00524 2.66107 R6 1.84507 -0.00004 0.00000 -0.00009 -0.00009 1.84498 R7 2.55118 0.00165 0.00000 0.00264 0.00265 2.55383 R8 2.72685 0.00042 0.00000 0.00107 0.00107 2.72792 R9 2.53853 -0.00214 0.00000 -0.00394 -0.00394 2.53459 R10 2.44670 0.00238 0.00000 0.00366 0.00366 2.45036 R11 2.59736 0.00147 0.00000 0.00312 0.00312 2.60048 R12 2.50224 -0.00083 0.00000 -0.00140 -0.00140 2.50084 R13 2.49533 0.00357 0.00000 0.00598 0.00598 2.50131 R14 2.55548 0.00151 0.00000 0.00306 0.00306 2.55854 R15 2.19739 0.00152 0.00000 0.00121 0.00121 2.19860 R16 2.94261 0.00055 0.00000 0.00204 0.00204 2.94465 R17 2.92779 0.00043 0.00000 0.00155 0.00155 2.92935 R18 2.89442 0.00012 0.00000 0.00042 0.00042 2.89484 R19 2.89041 0.00026 0.00000 0.00088 0.00088 2.89129 R20 2.83781 0.00067 0.00000 0.00209 0.00209 2.83991 R21 2.07090 -0.00056 0.00000 -0.00164 -0.00164 2.06926 R22 2.06515 -0.00023 0.00000 -0.00066 -0.00066 2.06449 R23 2.05822 -0.00041 0.00000 -0.00117 -0.00117 2.05705 R24 2.63488 0.00040 0.00000 0.00086 0.00086 2.63573 R25 2.63731 0.00064 0.00000 0.00141 0.00141 2.63872 R26 2.06135 0.00001 0.00000 0.00004 0.00004 2.06139 R27 2.06607 -0.00008 0.00000 -0.00024 -0.00024 2.06583 R28 2.06586 -0.00012 0.00000 -0.00034 -0.00034 2.06551 R29 2.61794 0.00016 0.00000 0.00031 0.00031 2.61824 R30 2.62914 0.00027 0.00000 0.00058 0.00058 2.62973 R31 2.04954 -0.00010 0.00000 -0.00027 -0.00027 2.04927 R32 2.59475 -0.00003 0.00000 -0.00018 -0.00018 2.59457 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00006 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00039 0.00039 2.04833 R36 2.62319 0.00018 0.00000 0.00036 0.00036 2.62355 R37 2.04950 0.00015 0.00000 0.00041 0.00041 2.04991 R38 2.04260 0.00001 0.00000 0.00002 0.00002 2.04262 R39 2.04270 0.00025 0.00000 0.00070 0.00070 2.04340 R40 2.64961 0.00108 0.00000 0.00239 0.00239 2.65200 R41 2.65058 0.00143 0.00000 0.00315 0.00315 2.65373 R42 2.04269 0.00028 0.00000 0.00078 0.00078 2.04347 R43 2.61879 -0.00025 0.00000 -0.00050 -0.00050 2.61829 R44 2.05218 -0.00037 0.00000 -0.00104 -0.00104 2.05114 R45 2.61991 -0.00045 0.00000 -0.00094 -0.00094 2.61897 R46 2.05076 -0.00041 0.00000 -0.00115 -0.00115 2.04961 R47 2.65004 0.00110 0.00000 0.00244 0.00244 2.65248 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05099 R49 2.64876 0.00073 0.00000 0.00161 0.00161 2.65038 R50 2.05131 0.00001 0.00000 0.00003 0.00003 2.05135 R51 2.70200 -0.00105 0.00000 -0.00256 -0.00256 2.69944 A1 1.55854 0.00105 0.00000 0.00311 0.00311 1.56165 A2 1.86284 -0.00005 0.00000 -0.00033 -0.00033 1.86252 A3 2.08935 0.00003 0.00000 0.00074 0.00073 2.09008 A4 1.91052 0.00062 0.00000 0.00205 0.00204 1.91256 A5 2.27037 -0.00064 0.00000 -0.00197 -0.00197 2.26840 A6 1.95850 -0.00073 0.00000 -0.00163 -0.00163 1.95687 A7 1.78835 0.00149 0.00000 0.00502 0.00502 1.79337 A8 1.78799 0.00123 0.00000 0.00697 0.00696 1.79495 A9 1.87845 0.00059 0.00000 0.00573 0.00573 1.88417 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00049 0.00000 -0.00449 -0.00449 1.93323 A12 1.92295 -0.00038 0.00000 -0.00123 -0.00124 1.92171 A13 1.90533 -0.00008 0.00000 -0.00124 -0.00124 1.90408 A14 1.91929 0.00031 0.00000 0.00014 0.00014 1.91943 A15 1.93723 0.00029 0.00000 0.00404 0.00401 1.94124 A16 1.94249 0.00017 0.00000 0.00483 0.00480 1.94729 A17 1.85767 -0.00010 0.00000 -0.00254 -0.00253 1.85514 A18 1.92405 0.00002 0.00000 0.00296 0.00292 1.92697 A19 1.91431 -0.00037 0.00000 -0.00748 -0.00747 1.90684 A20 1.88616 -0.00003 0.00000 -0.00242 -0.00242 1.88374 A21 1.91935 -0.00038 0.00000 -0.00161 -0.00161 1.91774 A22 1.90372 -0.00030 0.00000 -0.00385 -0.00384 1.89988 A23 1.88482 0.00016 0.00000 0.00050 0.00050 1.88532 A24 1.89269 0.00057 0.00000 0.00459 0.00459 1.89728 A25 1.95476 0.00016 0.00000 0.00190 0.00190 1.95666 A26 1.90801 -0.00023 0.00000 -0.00176 -0.00176 1.90625 A27 2.14643 -0.00051 0.00000 -0.00212 -0.00212 2.14431 A28 2.10262 0.00047 0.00000 0.00183 0.00183 2.10445 A29 2.03412 0.00004 0.00000 0.00029 0.00029 2.03442 A30 1.91479 0.00093 0.00000 0.00660 0.00660 1.92138 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00025 0.00000 -0.00194 -0.00195 1.92276 A33 1.90091 -0.00041 0.00000 -0.00177 -0.00178 1.89913 A34 1.89792 -0.00025 0.00000 -0.00072 -0.00072 1.89720 A35 1.89592 -0.00006 0.00000 -0.00195 -0.00195 1.89396 A36 1.98406 -0.00048 0.00000 -0.00128 -0.00129 1.98277 A37 2.12271 -0.00017 0.00000 -0.00091 -0.00093 2.12179 A38 2.17619 0.00065 0.00000 0.00238 0.00237 2.17856 A39 2.08204 -0.00013 0.00000 -0.00053 -0.00054 2.08151 A40 2.04519 0.00015 0.00000 0.00059 0.00059 2.04578 A41 2.15592 -0.00002 0.00000 -0.00003 -0.00003 2.15589 A42 2.13173 0.00003 0.00000 0.00031 0.00031 2.13204 A43 2.05084 0.00070 0.00000 0.00428 0.00428 2.05511 A44 2.10059 -0.00072 0.00000 -0.00456 -0.00456 2.09603 A45 2.00078 0.00021 0.00000 0.00097 0.00096 2.00174 A46 2.07047 0.00119 0.00000 0.00471 0.00470 2.07517 A47 2.21180 -0.00140 0.00000 -0.00560 -0.00560 2.20620 A48 2.05019 -0.00028 0.00000 -0.00133 -0.00132 2.04886 A49 2.11262 -0.00011 0.00000 -0.00090 -0.00090 2.11172 A50 2.12038 0.00039 0.00000 0.00223 0.00222 2.12260 A51 2.06878 -0.00045 0.00000 -0.00196 -0.00196 2.06682 A52 2.12448 -0.00014 0.00000 -0.00132 -0.00132 2.12316 A53 2.08992 0.00059 0.00000 0.00327 0.00327 2.09320 A54 1.92990 -0.00137 0.00000 -0.00569 -0.00570 1.92420 A55 2.13975 0.00040 0.00000 0.00110 0.00110 2.14085 A56 2.21353 0.00096 0.00000 0.00459 0.00460 2.21812 A57 1.92289 -0.00005 0.00000 -0.00114 -0.00115 1.92174 A58 2.11150 -0.00024 0.00000 -0.00105 -0.00105 2.11045 A59 2.24871 0.00028 0.00000 0.00218 0.00219 2.25090 A60 2.07019 -0.00021 0.00000 -0.00083 -0.00083 2.06936 A61 2.08737 -0.00047 0.00000 -0.00187 -0.00187 2.08550 A62 2.12562 0.00068 0.00000 0.00271 0.00271 2.12833 A63 2.12825 -0.00120 0.00000 -0.00484 -0.00484 2.12341 A64 2.07838 0.00115 0.00000 0.00455 0.00455 2.08293 A65 2.07655 0.00005 0.00000 0.00029 0.00029 2.07684 A66 2.00772 -0.00197 0.00000 -0.00818 -0.00819 1.99954 A67 2.12138 0.00081 0.00000 0.00298 0.00298 2.12436 A68 2.15405 0.00116 0.00000 0.00520 0.00521 2.15926 A69 2.10798 -0.00013 0.00000 -0.00044 -0.00044 2.10755 A70 2.09726 0.00033 0.00000 0.00186 0.00186 2.09912 A71 2.07783 -0.00019 0.00000 -0.00138 -0.00138 2.07645 A72 2.10577 0.00041 0.00000 0.00189 0.00189 2.10766 A73 2.06864 0.00067 0.00000 0.00446 0.00446 2.07310 A74 2.10878 -0.00107 0.00000 -0.00636 -0.00636 2.10242 A75 2.09139 -0.00051 0.00000 -0.00215 -0.00215 2.08924 A76 2.10484 -0.00040 0.00000 -0.00302 -0.00302 2.10182 A77 2.08693 0.00091 0.00000 0.00517 0.00517 2.09211 A78 2.09317 -0.00096 0.00000 -0.00426 -0.00426 2.08891 A79 2.10344 0.00002 0.00000 -0.00074 -0.00074 2.10270 A80 2.08658 0.00094 0.00000 0.00500 0.00500 2.09157 A81 2.09147 0.00114 0.00000 0.00467 0.00467 2.09614 A82 2.09394 -0.00032 0.00000 -0.00134 -0.00134 2.09260 A83 2.09777 -0.00082 0.00000 -0.00333 -0.00333 2.09445 A84 3.14037 0.00004 0.00000 0.00233 0.00233 3.14270 A85 3.14083 -0.00000 0.00000 -0.00011 -0.00011 3.14072 D1 0.00546 -0.00006 0.00000 -0.00234 -0.00234 0.00312 D2 -3.11451 -0.00019 0.00000 -0.01160 -0.01158 -3.12609 D3 -0.00536 0.00008 0.00000 0.00427 0.00427 -0.00109 D4 3.12376 0.00007 0.00000 0.00324 0.00324 3.12700 D5 -2.82887 -0.00041 0.00000 -0.02731 -0.02732 -2.85619 D6 -0.74496 -0.00051 0.00000 -0.02485 -0.02485 -0.76981 D7 1.37007 -0.00040 0.00000 -0.02673 -0.02673 1.34334 D8 3.00285 -0.00009 0.00000 -0.00142 -0.00144 3.00141 D9 0.01654 -0.00009 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-0.00467 -3.13023 D28 -0.00963 0.00002 0.00000 0.00015 0.00015 -0.00948 D29 3.14020 0.00000 0.00000 0.00032 0.00032 3.14053 D30 -0.89789 -0.00023 0.00000 -0.05734 -0.05735 -0.95524 D31 1.25204 0.00013 0.00000 -0.04719 -0.04718 1.20486 D32 -2.98001 0.00012 0.00000 -0.04902 -0.04902 -3.02904 D33 -2.96697 -0.00042 0.00000 -0.06146 -0.06147 -3.02844 D34 -0.81703 -0.00006 0.00000 -0.05131 -0.05131 -0.86834 D35 1.23410 -0.00007 0.00000 -0.05314 -0.05315 1.18095 D36 1.20687 -0.00051 0.00000 -0.06008 -0.06009 1.14679 D37 -2.92637 -0.00016 0.00000 -0.04993 -0.04992 -2.97630 D38 -0.87524 -0.00017 0.00000 -0.05176 -0.05176 -0.92701 D39 1.24686 -0.00047 0.00000 -0.03102 -0.03102 1.21584 D40 -0.83342 -0.00023 0.00000 -0.02818 -0.02817 -0.86159 D41 -2.94045 -0.00043 0.00000 -0.03025 -0.03025 -2.97070 D42 -2.98037 0.00005 0.00000 -0.02408 -0.02409 -3.00446 D43 1.22253 0.00029 0.00000 -0.02124 -0.02124 1.20130 D44 -0.88450 0.00010 0.00000 -0.02331 -0.02331 -0.90781 D45 -0.87941 -0.00009 0.00000 -0.02632 -0.02632 -0.90574 D46 -2.95970 0.00015 0.00000 -0.02348 -0.02347 -2.98317 D47 1.21646 -0.00004 0.00000 -0.02555 -0.02555 1.19091 D48 -3.03477 -0.00009 0.00000 -0.05851 -0.05851 -3.09328 D49 0.10266 -0.00010 0.00000 -0.05900 -0.05900 0.04366 D50 1.18033 -0.00047 0.00000 -0.06206 -0.06206 1.11826 D51 -1.96542 -0.00048 0.00000 -0.06255 -0.06255 -2.02797 D52 -0.93125 -0.00015 0.00000 -0.05984 -0.05984 -0.99109 D53 2.20618 -0.00016 0.00000 -0.06033 -0.06033 2.14585 D54 1.11611 0.00021 0.00000 0.00825 0.00825 1.12437 D55 -0.98037 0.00011 0.00000 0.00641 0.00641 -0.97396 D56 -3.07704 0.00033 0.00000 0.01030 0.01031 -3.06673 D57 -1.04439 -0.00023 0.00000 -0.00285 -0.00285 -1.04725 D58 -3.14088 -0.00033 0.00000 -0.00469 -0.00469 3.13761 D59 1.04564 -0.00011 0.00000 -0.00080 -0.00080 1.04484 D60 -3.11923 0.00003 0.00000 0.00294 0.00294 -3.11630 D61 1.06746 -0.00007 0.00000 0.00110 0.00110 1.06856 D62 -1.02920 0.00015 0.00000 0.00499 0.00499 -1.02421 D63 1.88995 -0.00012 0.00000 0.00166 0.00165 1.89160 D64 -1.22756 -0.00025 0.00000 -0.00861 -0.00862 -1.23618 D65 -2.23578 0.00039 0.00000 0.01233 0.01234 -2.22344 D66 0.92990 0.00026 0.00000 0.00207 0.00207 0.93197 D67 -0.14384 -0.00007 0.00000 0.00349 0.00349 -0.14035 D68 3.02185 -0.00020 0.00000 -0.00678 -0.00678 3.01506 D69 -0.00090 -0.00012 0.00000 -0.00562 -0.00562 -0.00651 D70 3.13232 -0.00003 0.00000 -0.00135 -0.00136 3.13097 D71 -3.13848 -0.00012 0.00000 -0.00515 -0.00515 3.13955 D72 -0.00526 -0.00002 0.00000 -0.00089 -0.00089 -0.00615 D73 -3.13499 0.00003 0.00000 0.00153 0.00153 -3.13345 D74 0.01421 -0.00007 0.00000 -0.00303 -0.00303 0.01118 D75 0.00271 0.00002 0.00000 0.00107 0.00107 0.00378 D76 -3.13128 -0.00007 0.00000 -0.00349 -0.00350 -3.13478 D77 3.13678 0.00011 0.00000 0.00484 0.00484 -3.14156 D78 -0.00200 0.00008 0.00000 0.00351 0.00351 0.00151 D79 0.00340 0.00002 0.00000 0.00067 0.00067 0.00406 D80 -3.13538 -0.00001 0.00000 -0.00067 -0.00067 -3.13605 D81 0.00150 -0.00002 0.00000 -0.00105 -0.00105 0.00045 D82 3.14157 -0.00002 0.00000 -0.00067 -0.00067 3.14090 D83 3.13527 0.00008 0.00000 0.00367 0.00367 3.13893 D84 -0.00784 0.00009 0.00000 0.00405 0.00404 -0.00380 D85 0.00451 -0.00009 0.00000 -0.00550 -0.00550 -0.00099 D86 -3.12335 -0.00008 0.00000 -0.00434 -0.00433 -3.12768 D87 3.12730 -0.00000 0.00000 -0.00018 -0.00019 3.12711 D88 -0.00056 0.00001 0.00000 0.00098 0.00098 0.00042 D89 -2.95467 0.00002 0.00000 0.00105 0.00105 -2.95362 D90 0.19048 0.00002 0.00000 0.00117 0.00117 0.19166 D91 0.20639 -0.00006 0.00000 -0.00442 -0.00442 0.20197 D92 -2.93164 -0.00006 0.00000 -0.00430 -0.00430 -2.93594 D93 3.14147 0.00002 0.00000 0.00101 0.00101 -3.14071 D94 0.00119 -0.00001 0.00000 -0.00060 -0.00060 0.00059 D95 -0.00296 0.00005 0.00000 0.00235 0.00235 -0.00061 D96 3.13995 0.00002 0.00000 0.00073 0.00073 3.14069 D97 3.13938 -0.00002 0.00000 -0.00084 -0.00084 3.13855 D98 -0.00354 0.00002 0.00000 0.00080 0.00080 -0.00274 D99 -0.00072 -0.00003 0.00000 -0.00120 -0.00120 -0.00192 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00096 -0.00096 -3.12921 D102 0.02918 -0.00008 0.00000 -0.00375 -0.00375 0.02544 D103 0.00978 -0.00002 0.00000 -0.00108 -0.00107 0.00871 D104 -3.11597 -0.00008 0.00000 -0.00386 -0.00386 -3.11983 D105 3.12959 0.00003 0.00000 0.00151 0.00151 3.13111 D106 -0.00941 0.00006 0.00000 0.00283 0.00283 -0.00658 D107 -0.00854 0.00003 0.00000 0.00164 0.00164 -0.00690 D108 3.13564 0.00007 0.00000 0.00296 0.00296 3.13860 D109 -0.00425 -0.00001 0.00000 -0.00027 -0.00027 -0.00452 D110 -3.13874 -0.00003 0.00000 -0.00115 -0.00115 -3.13989 D111 3.12168 0.00006 0.00000 0.00252 0.00252 3.12419 D112 -0.01281 0.00004 0.00000 0.00163 0.00163 -0.01118 D113 0.00180 -0.00002 0.00000 -0.00087 -0.00087 0.00093 D114 -3.13812 0.00001 0.00000 0.00039 0.00039 -3.13774 D115 3.14074 -0.00005 0.00000 -0.00220 -0.00220 3.13854 D116 0.00082 -0.00002 0.00000 -0.00094 -0.00094 -0.00012 D117 -0.00264 0.00002 0.00000 0.00105 0.00104 -0.00159 D118 -3.14086 -0.00000 0.00000 -0.00027 -0.00027 -3.14114 D119 3.13192 0.00004 0.00000 0.00189 0.00189 3.13382 D120 -0.00630 0.00001 0.00000 0.00057 0.00057 -0.00573 D121 0.00386 -0.00001 0.00000 -0.00048 -0.00048 0.00338 D122 -3.14111 0.00002 0.00000 0.00085 0.00085 -3.14027 D123 -3.13939 -0.00004 0.00000 -0.00173 -0.00173 -3.14113 D124 -0.00117 -0.00001 0.00000 -0.00041 -0.00041 -0.00158 Item Value Threshold Converged? Maximum Force 0.003565 0.000002 NO RMS Force 0.000611 0.000001 NO Maximum Displacement 0.362483 0.000006 NO RMS Displacement 0.069977 0.000004 NO Predicted change in Energy=-2.866381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772537 -1.638849 2.647284 2 9 0 -3.567087 -1.099171 1.733922 3 9 0 -6.934119 -0.941389 -1.521780 4 8 0 -0.766704 0.279024 -1.177899 5 7 0 -2.127640 2.000233 0.767165 6 7 0 1.547861 -1.070428 0.272413 7 7 0 -1.800464 2.711658 -0.334282 8 7 0 -3.695276 3.513009 0.583184 9 7 0 8.585967 0.952442 -1.774756 10 6 0 -1.500023 -0.212384 -0.080753 11 6 0 -0.881380 -1.580307 0.336593 12 6 0 -1.393552 0.799569 1.088674 13 6 0 -2.969507 -0.421646 -0.459559 14 6 0 -0.827518 -2.548096 -0.847214 15 6 0 0.486138 -1.408483 0.935608 16 6 0 -3.933216 -0.848141 0.454087 17 6 0 -3.408015 -0.181811 -1.763397 18 6 0 2.654765 -0.967980 1.083555 19 6 0 -5.267825 -1.030144 0.129524 20 6 0 -4.736517 -0.351958 -2.141102 21 6 0 -3.263608 2.482307 1.292643 22 6 0 2.422267 -1.242694 2.408537 23 6 0 -5.647315 -0.773794 -1.181964 24 6 0 3.936846 -0.572810 0.487632 25 6 0 -2.771706 3.607997 -0.402257 26 6 0 5.140798 -0.663591 1.202983 27 6 0 3.962764 -0.087111 -0.829737 28 6 0 6.338433 -0.271634 0.626997 29 6 0 5.155003 0.305877 -1.416968 30 6 0 6.350371 0.217009 -0.688780 31 6 0 7.582876 0.621737 -1.286847 32 1 0 -1.538785 -1.991674 1.109661 33 1 0 -0.341922 1.057105 1.234509 34 1 0 -1.795945 0.397144 2.016604 35 1 0 -0.155388 -2.163322 -1.615407 36 1 0 -1.822253 -2.677454 -1.281767 37 1 0 -0.462340 -3.524699 -0.519205 38 1 0 -0.982931 1.227735 -1.257891 39 1 0 -2.673283 0.144366 -2.491244 40 1 0 -5.983608 -1.358515 0.874325 41 1 0 -5.068329 -0.162613 -3.156371 42 1 0 -3.723675 2.059688 2.174739 43 1 0 3.114364 -1.221264 3.239078 44 1 0 -2.803523 4.353506 -1.184903 45 1 0 5.147536 -1.054972 2.215358 46 1 0 3.030653 -0.021057 -1.380357 47 1 0 7.266662 -0.345601 1.184556 48 1 0 5.169208 0.684004 -2.434409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467418 0.000000 3 F 8.789772 4.686298 0.000000 4 O 4.547474 4.268521 6.296402 0.000000 5 N 5.018843 3.551469 6.082323 2.932231 0.000000 6 N 2.562077 5.319730 8.670627 3.046578 4.814877 7 N 5.868303 4.681970 6.411655 2.774537 1.351427 8 N 7.124851 4.755295 5.895985 4.704956 2.186281 9 N 9.344459 12.814705 15.637253 9.395860 11.060768 10 C 3.826424 2.890015 5.668986 1.408179 2.451232 11 C 2.842210 3.065460 6.363758 2.400823 3.815602 12 C 3.614842 2.957332 6.367362 2.408580 1.443554 13 C 5.013676 2.372235 4.137221 2.420598 2.842373 14 C 3.949483 4.033222 6.350364 2.847044 4.998382 15 C 1.750693 4.142658 7.830527 2.980638 4.298784 16 C 5.251614 1.354638 3.594185 3.736399 3.386939 17 C 6.249326 3.619128 3.615073 2.744394 3.578326 18 C 2.537340 6.257127 9.936558 4.286682 5.637533 19 C 6.572337 2.339095 2.347598 4.866556 4.410276 20 C 7.411775 4.116030 2.358060 4.133439 4.560379 21 C 5.925323 3.621300 5.754591 4.146392 1.341249 22 C 1.713344 6.028936 10.152839 5.034648 5.823429 23 C 7.525022 3.596610 1.341428 4.992876 4.886966 24 C 3.976604 7.624913 11.061260 5.061916 6.593684 25 C 7.027855 5.230040 6.267051 3.962791 2.089803 26 C 4.703067 8.734924 12.381645 6.438610 7.753456 27 C 4.967405 8.018433 10.952204 4.756378 6.633258 28 C 6.077008 10.001471 13.462037 7.351451 8.766722 29 C 6.285388 9.379612 12.153746 5.926591 7.789619 30 C 6.759124 10.293580 13.360893 7.134131 8.785005 31 C 8.183419 11.679394 14.602798 8.357320 10.020645 32 H 2.798388 2.302232 6.094031 3.314379 4.049614 33 H 3.241314 3.911602 7.419445 2.570129 2.072846 34 H 3.337682 2.335767 6.380647 3.358295 2.059373 35 H 4.393933 4.897970 6.888620 2.555421 5.186677 36 H 4.821730 3.824893 5.403953 3.140977 5.115871 37 H 3.886901 4.538637 7.040069 3.872315 5.912093 38 H 5.152607 4.587297 6.339667 0.976323 2.451114 39 H 6.438789 4.494141 4.502605 2.319063 3.789353 40 H 6.990527 2.577933 2.611280 5.840312 5.114798 41 H 8.365249 5.200560 2.599914 4.755352 5.359075 42 H 5.841095 3.193310 5.742619 4.811925 2.128880 43 H 2.451275 6.849978 11.122775 6.068215 6.630762 44 H 7.961293 6.231714 6.723929 4.555226 3.131339 45 H 4.434871 8.728023 12.646956 6.947803 8.022451 46 H 4.892671 7.375041 10.008181 3.814571 5.941838 47 H 6.781276 10.873812 14.468635 8.396803 9.691751 48 H 7.109849 9.842639 12.246033 6.080943 8.076293 6 7 8 9 10 6 N 0.000000 7 N 5.087586 0.000000 8 N 6.971009 2.252603 0.000000 9 N 7.603805 10.632392 12.765004 0.000000 10 C 3.185995 2.950349 4.374757 10.293380 0.000000 11 C 2.483003 4.440243 5.824147 10.025132 1.558240 12 C 3.579816 2.417946 3.593913 10.383323 1.550143 13 C 4.622047 3.346632 4.134678 11.710971 1.531883 14 C 3.013220 5.373522 6.856170 10.086021 2.548583 15 C 1.296674 4.880239 6.467574 8.861561 2.531497 16 C 5.488590 4.224018 4.369544 12.842889 2.571122 17 C 5.430917 3.605378 4.386418 12.047500 2.544142 18 C 1.376112 5.949711 7.787982 6.858361 4.380503 19 C 6.817303 5.122381 4.828971 14.123898 3.861253 20 C 6.770130 4.612022 4.841889 13.391200 3.839194 21 C 6.067375 2.200063 1.323637 12.335391 3.501115 22 C 2.314582 6.402454 7.960714 7.765936 4.758410 23 C 7.346683 5.259772 5.030197 14.349830 4.327571 24 C 2.449733 6.661831 8.657502 5.390652 5.478368 25 C 6.403241 1.323388 1.353920 11.744465 4.039288 26 C 3.733721 7.869982 9.793077 4.831944 6.778796 27 C 2.830795 6.425992 8.579207 4.831950 5.515316 28 C 4.869639 8.721567 10.723841 3.509728 7.870566 29 C 4.214226 7.438986 9.623604 3.509640 6.807602 30 C 5.064137 8.531415 10.648781 2.591929 7.885605 31 C 6.458802 9.660343 11.792082 1.163448 9.200515 32 H 3.328222 4.926944 5.935416 10.931527 2.141135 33 H 3.003882 2.706658 4.207217 9.421987 2.163958 34 H 4.046852 3.299040 3.920557 11.066475 2.204087 35 H 2.767550 5.302168 7.041687 9.281415 2.823007 36 H 4.044215 5.471813 6.731129 11.034048 2.760949 37 H 3.269711 6.380981 7.822818 10.173154 3.498637 38 H 3.745436 1.929622 3.996104 9.586801 1.930539 39 H 5.189565 3.464864 4.673792 11.310926 2.704492 40 H 7.560973 5.960346 5.390081 14.987684 4.725285 41 H 7.506974 5.186960 5.420308 13.769241 4.711126 42 H 6.419156 3.227846 2.155457 12.975045 3.897971 43 H 3.358241 7.238254 8.708520 7.733173 5.773360 44 H 7.104743 2.103651 2.151230 11.901078 4.874998 45 H 4.090591 8.304388 10.085919 5.636802 7.083228 46 H 2.455911 5.648158 7.847499 5.653739 4.717266 47 H 5.836271 9.688471 11.636778 3.490417 8.858528 48 H 4.849646 7.556337 9.782035 3.490193 7.128944 11 12 13 14 15 11 C 0.000000 12 C 2.547892 0.000000 13 C 2.517266 2.524287 0.000000 14 C 1.530005 3.908313 3.043055 0.000000 15 C 1.502813 2.903817 3.855103 2.490555 0.000000 16 C 3.140633 3.093145 1.394770 3.772080 4.480685 17 C 3.570663 3.627047 1.396353 3.619069 4.894259 18 C 3.665681 4.417366 5.857655 4.283799 2.217854 19 C 4.425659 4.390651 2.449399 4.793174 5.822457 20 C 4.744460 4.788829 2.440239 4.666630 6.152927 21 C 4.805609 2.523950 3.404357 5.984854 5.415378 22 C 3.914207 4.524749 6.162088 4.781746 2.438360 23 C 5.066618 5.072057 2.795806 5.146906 6.519677 24 C 4.924750 5.536950 6.972642 5.327545 3.578605 25 C 5.571152 3.465466 4.034901 6.471115 6.129315 26 C 6.152855 6.697136 8.282490 6.586005 4.721463 27 C 5.201508 5.758178 6.950203 5.385495 4.116964 28 C 7.343205 7.819476 9.372345 7.662012 5.969675 29 C 6.562818 7.028907 8.213013 6.652845 5.501995 30 C 7.521965 7.966621 9.344546 7.693699 6.298419 31 C 8.895403 9.287141 10.636063 8.998659 7.708748 32 H 1.095006 2.795097 2.640910 2.155195 2.114407 33 H 2.837818 1.092482 3.458435 4.191282 2.618042 34 H 2.751214 1.088541 2.859903 4.220633 3.104310 35 H 2.162701 4.198074 3.505523 1.090840 2.736606 36 H 2.169807 4.229949 2.660995 1.093191 3.443212 37 H 2.165328 4.706562 3.989785 1.093023 2.737602 38 H 3.230757 2.420393 2.702642 3.801278 3.730850 39 H 3.765910 3.857825 2.129757 3.655002 4.912901 40 H 5.135278 5.076602 3.426627 5.564535 6.470229 41 H 5.633933 5.696506 3.427090 5.385834 7.010605 42 H 4.970612 2.863025 3.696662 6.225078 5.593405 43 H 4.951697 5.387885 7.164691 5.830669 3.499799 44 H 6.420259 4.448330 4.832778 7.186845 6.965555 45 H 6.336684 6.891630 8.569870 6.878230 4.846789 46 H 4.547876 5.132555 6.083606 4.642807 3.709879 47 H 8.284571 8.736126 10.367644 8.631038 6.867837 48 H 7.029592 7.449515 8.447554 6.994740 6.137317 16 17 18 19 20 16 C 0.000000 17 C 2.374250 0.000000 18 C 6.619070 6.743923 0.000000 19 C 1.385513 2.785985 7.980067 0.000000 20 C 2.761611 1.391592 8.087580 2.428573 0.000000 21 C 3.499062 4.056816 6.853856 4.207974 4.689682 22 C 6.660910 7.247254 1.372989 8.023503 8.528823 23 C 2.370722 2.388090 8.607835 1.389147 1.388325 24 C 7.874948 7.692008 1.467996 9.222980 9.065662 25 C 4.683973 4.076792 7.252157 5.293936 4.750295 26 C 9.106736 9.061662 2.507444 10.470249 10.432707 27 C 8.035787 7.430280 2.479411 9.328090 8.801551 28 C 10.289268 10.035701 3.776606 11.641651 11.415924 29 C 9.350312 8.583888 3.758526 10.621296 9.939783 30 C 10.401579 9.825474 4.266482 11.713560 11.196072 31 C 11.739326 11.030525 5.694935 13.033623 12.387303 32 H 2.733267 3.876091 4.316769 3.973783 4.845784 33 H 4.139615 4.463550 3.619929 5.462794 5.717750 34 H 2.925768 4.149983 4.747943 4.201448 5.147294 35 H 4.503831 3.811544 4.075561 5.519592 4.954204 36 H 3.288730 2.995804 5.344225 4.071529 3.826137 37 H 4.489793 4.626004 4.338433 5.453104 5.564659 38 H 3.993033 2.850156 4.851429 5.038180 4.167121 39 H 3.353726 1.084429 6.511882 3.870343 2.150784 40 H 2.154341 3.869869 8.649727 1.083928 3.414849 41 H 3.846275 2.167346 8.847133 3.404338 1.084768 42 H 3.385266 4.542342 7.144365 4.014271 5.046620 43 H 7.587080 8.285327 2.218482 8.942424 9.557111 44 H 5.569527 4.611851 7.953429 6.064997 5.176115 45 H 9.252292 9.475777 2.739060 10.622197 10.824392 46 H 7.248774 6.452054 2.666237 8.494865 7.811347 47 H 11.234918 11.075467 4.654798 12.597422 12.455374 48 H 9.671866 8.646886 4.628989 10.883185 9.964066 21 22 23 24 25 21 C 0.000000 22 C 6.888399 0.000000 23 C 4.733701 8.844756 0.000000 24 C 7.863099 2.536251 9.730574 0.000000 25 C 2.093283 7.642455 5.298789 7.954603 0.000000 26 C 8.974339 3.029708 11.049140 1.403378 9.134056 27 C 7.957818 3.767615 9.641017 1.404292 7.693481 28 C 10.011317 4.410578 12.131885 2.424407 9.955176 29 C 9.107791 4.949788 10.858683 2.425593 8.646754 30 C 10.074036 5.210960 12.048626 2.798725 9.736179 31 C 11.303173 6.615425 13.304002 4.227205 10.812845 32 H 4.798438 4.235325 4.859506 5.690573 5.929781 33 H 3.251282 3.782613 6.110542 4.639213 3.884573 34 H 2.650672 4.542686 5.141496 6.011943 4.136735 35 H 6.300767 4.866619 5.681543 4.868149 6.451742 36 H 5.943756 5.804553 4.273755 6.381811 6.417312 37 H 6.871246 4.701082 5.906835 5.392606 7.498147 38 H 3.644264 5.580420 5.076255 5.522048 3.097978 39 H 4.486898 7.203917 3.376700 7.285729 4.046022 40 H 4.724965 8.545522 2.164097 9.959029 6.050803 41 H 5.481454 9.393817 2.146404 9.723178 5.203568 42 H 1.080908 6.980902 4.795463 8.274053 3.153477 43 H 7.627816 1.081321 9.824096 2.944048 8.439603 44 H 3.138678 8.458082 5.863136 8.514607 1.081356 45 H 9.171210 2.738548 11.320321 2.164091 9.555604 46 H 7.282134 4.027189 8.712812 2.148255 6.913326 47 H 10.903914 5.076521 13.136002 3.409546 10.904941 48 H 9.393465 5.891687 10.985943 3.411249 8.702728 26 27 28 29 30 26 C 0.000000 27 C 2.419100 0.000000 28 C 1.385539 2.792835 0.000000 29 C 2.793602 1.385898 2.431423 0.000000 30 C 2.411906 2.411022 1.403632 1.402519 0.000000 31 C 3.716863 3.717073 2.451438 2.451788 1.428481 32 H 6.810972 6.136421 8.077255 7.514612 8.387577 33 H 5.746478 4.909243 6.838257 6.149054 7.013671 34 H 7.064386 6.441964 8.279274 7.753285 8.585687 35 H 6.184019 4.678365 7.125767 5.859742 6.989242 36 H 7.662487 6.354575 8.719411 7.589509 8.690301 37 H 6.522808 5.612039 7.625399 6.858122 7.774456 38 H 6.865353 5.135371 7.707352 6.208813 7.424471 39 H 8.681012 6.844801 9.545025 7.903304 9.202200 40 H 11.150935 10.171067 12.372355 11.492992 12.532063 41 H 11.112210 9.326283 12.018318 10.380825 11.688448 42 H 9.324132 8.527424 10.443973 9.736895 10.633983 43 H 2.926280 4.308287 4.256687 5.308025 5.288519 44 H 9.694612 8.101103 10.404339 8.931702 10.057362 45 H 1.085416 3.407792 2.134185 3.878886 3.390983 46 H 3.396941 1.084609 3.877327 2.149672 3.399336 47 H 2.149593 3.878136 1.085335 3.413423 2.159979 48 H 3.879103 2.150604 3.413581 1.085527 2.158808 31 32 33 34 35 31 C 0.000000 32 H 9.786617 0.000000 33 H 8.327617 3.277669 0.000000 34 H 9.946131 2.568098 1.778034 0.000000 35 H 8.230749 3.060922 4.304412 4.736974 0.000000 36 H 9.967002 2.503913 4.740249 4.509224 1.775975 37 H 9.083375 2.482359 4.907437 4.856921 1.774605 38 H 8.587265 4.034708 2.579160 3.474650 3.508834 39 H 10.337662 4.337773 4.488828 4.599382 3.525949 40 H 13.879537 4.495856 6.147647 4.682270 6.388633 41 H 12.812623 5.831138 6.565551 6.146665 5.523984 42 H 11.911691 4.724581 3.650405 2.550530 6.703111 43 H 6.621801 5.174915 4.599476 5.312704 5.928302 44 H 11.036928 6.864830 4.772766 5.188224 7.047483 45 H 4.583414 6.841554 5.962976 7.096483 6.635073 46 H 4.598333 5.564466 4.401615 5.916949 3.846479 47 H 2.672746 8.958295 7.736965 9.130981 8.138226 48 H 2.673307 8.044678 6.631192 8.270862 6.093386 36 37 38 39 40 36 H 0.000000 37 H 1.774454 0.000000 38 H 3.994438 4.837593 0.000000 39 H 3.185869 4.715851 2.356298 0.000000 40 H 4.868800 6.092510 6.020116 4.954186 0.000000 41 H 4.513932 6.282786 4.714634 2.504571 4.302839 42 H 6.164687 7.005642 4.470656 5.152008 4.299126 43 H 6.850454 5.676558 6.558060 8.258232 9.401276 44 H 7.099766 8.245630 3.618056 4.409121 6.854235 45 H 7.964941 6.711788 7.406540 9.206287 11.215742 46 H 5.533250 5.021762 4.205155 5.813460 9.387719 47 H 9.701992 8.529181 8.746240 10.609150 13.292549 48 H 7.842736 7.286667 6.287181 7.861240 11.811219 41 42 43 44 45 41 H 0.000000 42 H 5.930215 0.000000 43 H 10.439299 7.658736 0.000000 44 H 5.423224 4.170788 9.255866 0.000000 45 H 11.576514 9.402188 2.282420 10.199645 0.000000 46 H 8.292633 7.911330 4.773540 7.294697 4.298761 47 H 13.077810 11.293953 4.714808 11.362419 2.460986 48 H 10.297822 10.110396 6.327786 8.865153 4.964357 46 47 48 46 H 0.000000 47 H 4.962649 0.000000 48 H 2.486273 4.307704 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2827122 0.0631345 0.0602888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.9261671715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.8720675717 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.009366 -0.008498 -0.011008 Rot= 0.999999 0.000931 0.000161 -0.000581 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2805 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2803 2469. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26200016 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000131380 -0.000075849 -0.000387790 2 9 -0.000279566 0.000811199 -0.000450088 3 9 -0.000775489 -0.000127297 -0.000213492 4 8 0.000771113 -0.001163573 -0.000350634 5 7 -0.000278404 0.000828096 -0.000449805 6 7 0.000811631 0.000360709 -0.000533150 7 7 0.000240435 -0.000475333 -0.000485083 8 7 -0.001227243 0.001358187 0.000129942 9 7 0.000160712 0.000021204 -0.000029417 10 6 -0.000307864 -0.000939128 0.000118852 11 6 -0.000061669 0.000199446 0.000252928 12 6 0.000540462 -0.000652545 -0.000430933 13 6 -0.000183052 0.000445891 -0.000212066 14 6 0.000255115 0.000349166 0.000192589 15 6 -0.000448087 0.000210290 0.000645754 16 6 0.000316539 -0.000120724 0.001167738 17 6 0.000281518 0.000480393 0.000628791 18 6 -0.000167159 -0.000393609 -0.000482492 19 6 -0.000491976 -0.000041125 -0.000343885 20 6 -0.000540694 0.000020516 -0.000100359 21 6 0.000665587 -0.000218222 -0.001387303 22 6 -0.000246998 0.000129115 0.000257496 23 6 0.001259008 0.000227360 0.000423783 24 6 -0.000383983 0.000113199 -0.000268340 25 6 -0.000354268 -0.001167112 0.001845468 26 6 -0.000099882 -0.000025420 0.000017848 27 6 -0.000156081 -0.000388075 0.000841184 28 6 0.000228535 0.000145050 -0.000288742 29 6 0.000291761 0.000165076 -0.000273867 30 6 -0.000002872 -0.000109015 0.000340737 31 6 -0.000134296 0.000009152 -0.000106284 32 1 0.000494943 -0.000062023 -0.000403024 33 1 0.000018675 -0.000028696 0.000192229 34 1 -0.000530878 -0.000321459 0.000241987 35 1 0.000094548 -0.000013483 -0.000287165 36 1 0.000101397 -0.000047755 0.000017986 37 1 0.000097687 -0.000021333 -0.000051298 38 1 0.000492294 0.000700718 0.000452527 39 1 -0.000409649 -0.000401307 -0.000348994 40 1 0.000072182 -0.000036953 -0.000005859 41 1 0.000121280 -0.000002582 0.000054383 42 1 -0.000064725 0.000347067 -0.000038444 43 1 -0.000195297 0.000020920 0.000043696 44 1 -0.000032987 -0.000127856 0.000156921 45 1 0.000066639 0.000041751 -0.000068512 46 1 -0.000049462 0.000036953 -0.000106567 47 1 -0.000063704 -0.000008486 -0.000025485 48 1 -0.000027155 -0.000052494 0.000106240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845468 RMS 0.000454933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079458 RMS 0.000409810 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.70D-05 DEPred=-2.87D-04 R= 1.99D-01 Trust test= 1.99D-01 RLast= 2.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00254 0.00375 0.00568 0.00747 Eigenvalues --- 0.01129 0.01193 0.01253 0.01394 0.01680 Eigenvalues --- 0.01693 0.01694 0.01743 0.01778 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02267 0.02351 0.02394 Eigenvalues --- 0.02488 0.02541 0.02563 0.03855 0.04593 Eigenvalues --- 0.04809 0.05052 0.05429 0.05630 0.05682 Eigenvalues --- 0.05773 0.06337 0.06910 0.09119 0.12534 Eigenvalues --- 0.14470 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16818 Eigenvalues --- 0.16846 0.17832 0.18154 0.21831 0.21986 Eigenvalues --- 0.22344 0.22526 0.23320 0.23627 0.23857 Eigenvalues --- 0.23906 0.24023 0.24568 0.24660 0.24735 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26635 0.27258 0.28045 0.29289 Eigenvalues --- 0.29463 0.29655 0.32236 0.33090 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34993 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35904 Eigenvalues --- 0.36046 0.39136 0.40925 0.41510 0.42275 Eigenvalues --- 0.42727 0.42963 0.43894 0.45234 0.45325 Eigenvalues --- 0.46545 0.46667 0.47052 0.47409 0.47500 Eigenvalues --- 0.47611 0.47869 0.48049 0.49047 0.51904 Eigenvalues --- 0.52134 0.53020 0.55248 0.56251 0.58272 Eigenvalues --- 0.60820 0.65227 1.25736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.97527806D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40419 0.59581 Iteration 1 RMS(Cart)= 0.05292977 RMS(Int)= 0.00071210 Iteration 2 RMS(Cart)= 0.00126782 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30833 -0.00043 0.00174 -0.00367 -0.00193 3.30640 R2 3.23775 -0.00037 0.00194 -0.00387 -0.00193 3.23582 R3 2.55989 -0.00065 0.00204 -0.00407 -0.00203 2.55786 R4 2.53493 0.00081 -0.00243 0.00484 0.00241 2.53734 R5 2.66107 0.00042 -0.00312 0.00573 0.00261 2.66368 R6 1.84498 0.00053 0.00005 0.00047 0.00052 1.84551 R7 2.55383 -0.00083 -0.00158 0.00184 0.00026 2.55409 R8 2.72792 0.00105 -0.00064 0.00252 0.00188 2.72981 R9 2.53459 0.00023 0.00235 -0.00368 -0.00133 2.53326 R10 2.45036 0.00062 -0.00218 0.00416 0.00198 2.45234 R11 2.60048 -0.00033 -0.00186 0.00275 0.00090 2.60137 R12 2.50084 0.00041 0.00083 -0.00103 -0.00020 2.50064 R13 2.50131 -0.00019 -0.00356 0.00578 0.00222 2.50353 R14 2.55854 -0.00058 -0.00182 0.00244 0.00062 2.55915 R15 2.19860 0.00016 -0.00072 0.00127 0.00055 2.19915 R16 2.94465 -0.00040 -0.00121 0.00122 0.00001 2.94465 R17 2.92935 -0.00055 -0.00092 0.00046 -0.00047 2.92888 R18 2.89484 0.00029 -0.00025 0.00095 0.00070 2.89554 R19 2.89129 -0.00005 -0.00052 0.00077 0.00025 2.89154 R20 2.83991 -0.00035 -0.00125 0.00149 0.00024 2.84015 R21 2.06926 -0.00056 0.00098 -0.00252 -0.00155 2.06772 R22 2.06449 0.00004 0.00039 -0.00060 -0.00021 2.06428 R23 2.05705 0.00052 0.00070 -0.00036 0.00034 2.05739 R24 2.63573 0.00034 -0.00051 0.00128 0.00078 2.63651 R25 2.63872 -0.00001 -0.00084 0.00142 0.00058 2.63931 R26 2.06139 0.00025 -0.00003 0.00044 0.00042 2.06181 R27 2.06583 -0.00009 0.00014 -0.00039 -0.00025 2.06559 R28 2.06551 0.00004 0.00020 -0.00028 -0.00008 2.06543 R29 2.61824 0.00020 -0.00018 0.00054 0.00036 2.61860 R30 2.62973 0.00018 -0.00035 0.00079 0.00044 2.63017 R31 2.04927 -0.00016 0.00016 -0.00052 -0.00036 2.04891 R32 2.59457 0.00029 0.00011 0.00012 0.00023 2.59480 R33 2.77411 -0.00023 -0.00040 0.00032 -0.00008 2.77403 R34 2.62511 -0.00034 -0.00006 -0.00031 -0.00037 2.62474 R35 2.04833 -0.00004 -0.00023 0.00032 0.00009 2.04842 R36 2.62355 -0.00025 -0.00021 0.00004 -0.00018 2.62338 R37 2.04991 -0.00009 -0.00024 0.00027 0.00003 2.04994 R38 2.04262 -0.00014 -0.00001 -0.00020 -0.00021 2.04241 R39 2.04340 -0.00009 -0.00042 0.00056 0.00014 2.04354 R40 2.65200 0.00012 -0.00142 0.00252 0.00110 2.65310 R41 2.65373 -0.00058 -0.00187 0.00242 0.00055 2.65428 R42 2.04347 -0.00020 -0.00047 0.00048 0.00001 2.04348 R43 2.61829 0.00024 0.00030 -0.00022 0.00008 2.61837 R44 2.05114 -0.00008 0.00062 -0.00115 -0.00053 2.05061 R45 2.61897 0.00031 0.00056 -0.00059 -0.00003 2.61894 R46 2.04961 0.00010 0.00069 -0.00100 -0.00031 2.04930 R47 2.65248 -0.00027 -0.00145 0.00211 0.00066 2.65314 R48 2.05099 -0.00007 0.00009 -0.00025 -0.00016 2.05083 R49 2.65038 -0.00006 -0.00096 0.00154 0.00058 2.65095 R50 2.05135 -0.00012 -0.00002 -0.00015 -0.00017 2.05118 R51 2.69944 0.00009 0.00153 -0.00244 -0.00091 2.69853 A1 1.56165 -0.00003 -0.00185 0.00297 0.00111 1.56276 A2 1.86252 -0.00001 0.00019 -0.00035 -0.00016 1.86236 A3 2.09008 0.00072 -0.00044 0.00223 0.00180 2.09188 A4 1.91256 -0.00026 -0.00121 0.00131 0.00010 1.91266 A5 2.26840 -0.00047 0.00117 -0.00307 -0.00190 2.26650 A6 1.95687 -0.00042 0.00097 -0.00243 -0.00146 1.95541 A7 1.79337 -0.00074 -0.00299 0.00328 0.00029 1.79366 A8 1.79495 -0.00157 -0.00415 0.00322 -0.00092 1.79404 A9 1.88417 -0.00151 -0.00341 0.00119 -0.00223 1.88194 A10 1.90095 0.00078 -0.00071 0.00252 0.00182 1.90278 A11 1.93323 0.00092 0.00268 0.00088 0.00355 1.93679 A12 1.92171 0.00044 0.00074 -0.00152 -0.00077 1.92094 A13 1.90408 0.00146 0.00074 0.00436 0.00509 1.90917 A14 1.91943 -0.00208 -0.00008 -0.00729 -0.00737 1.91206 A15 1.94124 0.00012 -0.00239 0.00397 0.00160 1.94285 A16 1.94729 -0.00023 -0.00286 0.00305 0.00020 1.94749 A17 1.85514 0.00020 0.00151 -0.00011 0.00140 1.85653 A18 1.92697 -0.00010 -0.00174 0.00144 -0.00028 1.92669 A19 1.90684 0.00006 0.00445 -0.00595 -0.00150 1.90534 A20 1.88374 -0.00002 0.00144 -0.00295 -0.00151 1.88223 A21 1.91774 -0.00003 0.00096 -0.00189 -0.00094 1.91680 A22 1.89988 0.00036 0.00229 -0.00025 0.00203 1.90191 A23 1.88532 -0.00031 -0.00030 -0.00299 -0.00329 1.88203 A24 1.89728 0.00010 -0.00273 0.00660 0.00387 1.90114 A25 1.95666 -0.00016 -0.00113 -0.00048 -0.00161 1.95505 A26 1.90625 0.00007 0.00105 -0.00107 -0.00001 1.90624 A27 2.14431 -0.00107 0.00126 -0.00450 -0.00326 2.14105 A28 2.10445 0.00118 -0.00109 0.00432 0.00321 2.10765 A29 2.03442 -0.00012 -0.00017 0.00014 -0.00005 2.03437 A30 1.92138 0.00020 -0.00393 0.00725 0.00332 1.92471 A31 1.92877 0.00004 0.00019 -0.00015 0.00003 1.92881 A32 1.92276 0.00002 0.00116 -0.00191 -0.00075 1.92201 A33 1.89913 -0.00011 0.00106 -0.00211 -0.00105 1.89808 A34 1.89720 -0.00012 0.00043 -0.00117 -0.00074 1.89646 A35 1.89396 -0.00003 0.00116 -0.00207 -0.00091 1.89306 A36 1.98277 0.00026 0.00077 -0.00066 0.00011 1.98287 A37 2.12179 -0.00041 0.00055 -0.00186 -0.00130 2.12048 A38 2.17856 0.00016 -0.00141 0.00266 0.00125 2.17981 A39 2.08151 -0.00004 0.00032 -0.00068 -0.00037 2.08113 A40 2.04578 0.00005 -0.00035 0.00063 0.00027 2.04605 A41 2.15589 -0.00000 0.00002 0.00004 0.00005 2.15595 A42 2.13204 -0.00004 -0.00018 0.00025 0.00007 2.13211 A43 2.05511 0.00055 -0.00255 0.00609 0.00354 2.05865 A44 2.09603 -0.00052 0.00272 -0.00635 -0.00363 2.09240 A45 2.00174 0.00013 -0.00057 0.00121 0.00064 2.00238 A46 2.07517 -0.00025 -0.00280 0.00414 0.00133 2.07650 A47 2.20620 0.00012 0.00334 -0.00532 -0.00198 2.20422 A48 2.04886 -0.00006 0.00079 -0.00149 -0.00070 2.04816 A49 2.11172 -0.00002 0.00053 -0.00098 -0.00044 2.11128 A50 2.12260 0.00008 -0.00133 0.00247 0.00114 2.12374 A51 2.06682 0.00004 0.00117 -0.00192 -0.00075 2.06607 A52 2.12316 -0.00012 0.00078 -0.00167 -0.00089 2.12228 A53 2.09320 0.00008 -0.00195 0.00359 0.00164 2.09484 A54 1.92420 0.00110 0.00340 -0.00307 0.00033 1.92453 A55 2.14085 -0.00026 -0.00066 0.00078 0.00011 2.14097 A56 2.21812 -0.00085 -0.00274 0.00226 -0.00048 2.21764 A57 1.92174 0.00006 0.00068 -0.00109 -0.00041 1.92133 A58 2.11045 -0.00020 0.00063 -0.00163 -0.00101 2.10944 A59 2.25090 0.00014 -0.00130 0.00275 0.00145 2.25235 A60 2.06936 -0.00009 0.00050 -0.00098 -0.00048 2.06888 A61 2.08550 -0.00009 0.00112 -0.00203 -0.00091 2.08459 A62 2.12833 0.00018 -0.00161 0.00300 0.00139 2.12971 A63 2.12341 0.00035 0.00289 -0.00403 -0.00115 2.12226 A64 2.08293 -0.00022 -0.00271 0.00408 0.00137 2.08430 A65 2.07684 -0.00014 -0.00017 -0.00004 -0.00022 2.07663 A66 1.99954 0.00146 0.00488 -0.00472 0.00015 1.99969 A67 2.12436 -0.00069 -0.00177 0.00139 -0.00039 2.12397 A68 2.15926 -0.00077 -0.00310 0.00334 0.00024 2.15950 A69 2.10755 0.00007 0.00026 -0.00026 -0.00000 2.10754 A70 2.09912 0.00003 -0.00111 0.00200 0.00089 2.10001 A71 2.07645 -0.00010 0.00083 -0.00170 -0.00088 2.07557 A72 2.10766 0.00014 -0.00113 0.00219 0.00106 2.10872 A73 2.07310 0.00000 -0.00266 0.00454 0.00188 2.07498 A74 2.10242 -0.00014 0.00379 -0.00673 -0.00294 2.09948 A75 2.08924 0.00000 0.00128 -0.00211 -0.00083 2.08841 A76 2.10182 -0.00002 0.00180 -0.00308 -0.00128 2.10054 A77 2.09211 0.00002 -0.00308 0.00520 0.00211 2.09422 A78 2.08891 0.00001 0.00254 -0.00424 -0.00170 2.08721 A79 2.10270 -0.00003 0.00044 -0.00083 -0.00039 2.10231 A80 2.09157 0.00002 -0.00298 0.00506 0.00209 2.09366 A81 2.09614 -0.00008 -0.00278 0.00448 0.00170 2.09784 A82 2.09260 0.00012 0.00080 -0.00108 -0.00027 2.09232 A83 2.09445 -0.00004 0.00198 -0.00341 -0.00142 2.09302 A84 3.14270 -0.00011 -0.00139 -0.00129 -0.00268 3.14003 A85 3.14072 0.00002 0.00006 0.00063 0.00069 3.14142 D1 0.00312 0.00009 0.00139 0.00094 0.00234 0.00546 D2 -3.12609 0.00001 0.00690 -0.01139 -0.00449 -3.13058 D3 -0.00109 -0.00015 -0.00254 -0.00027 -0.00282 -0.00391 D4 3.12700 -0.00005 -0.00193 0.00138 -0.00056 3.12644 D5 -2.85619 0.00091 0.01628 -0.00826 0.00801 -2.84817 D6 -0.76981 0.00101 0.01481 -0.00797 0.00683 -0.76298 D7 1.34334 -0.00049 0.01593 -0.01483 0.00110 1.34445 D8 3.00141 0.00004 0.00086 0.00072 0.00158 3.00299 D9 0.01041 0.00017 0.00365 -0.00186 0.00181 0.01222 D10 -1.02573 -0.00007 0.00318 -0.00129 0.00188 -1.02384 D11 1.05011 0.00025 0.00180 0.00547 0.00727 1.05738 D12 3.11803 0.00036 0.00417 0.00236 0.00652 3.12456 D13 1.93036 -0.00017 -0.00055 0.00246 0.00191 1.93227 D14 -2.27699 0.00015 -0.00193 0.00922 0.00729 -2.26969 D15 -0.20906 0.00025 0.00044 0.00611 0.00655 -0.20252 D16 -0.01725 -0.00022 -0.00411 0.00158 -0.00252 -0.01977 D17 3.12846 0.00005 -0.00438 0.00779 0.00342 3.13188 D18 -2.98806 -0.00021 -0.00071 -0.00201 -0.00271 -2.99078 D19 0.15766 0.00006 -0.00098 0.00420 0.00322 0.16088 D20 -0.00422 -0.00000 0.00020 -0.00132 -0.00112 -0.00534 D21 3.12453 0.00008 -0.00549 0.01144 0.00595 3.13048 D22 0.00341 -0.00012 -0.00228 0.00113 -0.00115 0.00226 D23 -3.12579 -0.00004 0.00056 -0.00111 -0.00054 -3.12632 D24 -0.00046 -0.00008 -0.00223 0.00167 -0.00055 -0.00101 D25 3.13291 -0.00005 -0.00214 0.00238 0.00024 3.13315 D26 0.01571 0.00015 0.00249 -0.00048 0.00201 0.01772 D27 -3.13023 -0.00014 0.00278 -0.00704 -0.00425 -3.13448 D28 -0.00948 -0.00004 -0.00009 -0.00078 -0.00088 -0.01036 D29 3.14053 -0.00007 -0.00019 -0.00150 -0.00169 3.13884 D30 -0.95524 0.00006 0.03417 -0.02228 0.01190 -0.94334 D31 1.20486 -0.00016 0.02811 -0.01525 0.01286 1.21772 D32 -3.02904 -0.00019 0.02921 -0.01723 0.01198 -3.01705 D33 -3.02844 -0.00023 0.03662 -0.02516 0.01146 -3.01698 D34 -0.86834 -0.00045 0.03057 -0.01814 0.01242 -0.85592 D35 1.18095 -0.00049 0.03166 -0.02011 0.01155 1.19250 D36 1.14679 0.00113 0.03580 -0.01799 0.01782 1.16461 D37 -2.97630 0.00091 0.02975 -0.01096 0.01878 -2.95752 D38 -0.92701 0.00088 0.03084 -0.01294 0.01791 -0.90910 D39 1.21584 0.00101 0.01848 0.01699 0.03547 1.25131 D40 -0.86159 0.00053 0.01679 0.01443 0.03122 -0.83038 D41 -2.97070 0.00049 0.01802 0.01162 0.02965 -2.94105 D42 -3.00446 -0.00009 0.01435 0.01905 0.03340 -2.97105 D43 1.20130 -0.00057 0.01265 0.01650 0.02915 1.23044 D44 -0.90781 -0.00062 0.01389 0.01369 0.02758 -0.88023 D45 -0.90574 0.00068 0.01568 0.01885 0.03454 -0.87119 D46 -2.98317 0.00020 0.01399 0.01630 0.03028 -2.95288 D47 1.19091 0.00015 0.01522 0.01349 0.02871 1.21963 D48 -3.09328 0.00051 0.03486 0.02811 0.06298 -3.03030 D49 0.04366 0.00020 0.03515 0.01571 0.05087 0.09453 D50 1.11826 0.00090 0.03698 0.02341 0.06038 1.17865 D51 -2.02797 0.00058 0.03727 0.01101 0.04827 -1.97970 D52 -0.99109 0.00072 0.03566 0.02707 0.06272 -0.92837 D53 2.14585 0.00040 0.03595 0.01466 0.05061 2.19646 D54 1.12437 -0.00024 -0.00492 0.00105 -0.00387 1.12049 D55 -0.97396 -0.00025 -0.00382 -0.00091 -0.00474 -0.97870 D56 -3.06673 -0.00025 -0.00614 0.00299 -0.00315 -3.06988 D57 -1.04725 0.00005 0.00170 -0.00678 -0.00508 -1.05232 D58 3.13761 0.00004 0.00280 -0.00874 -0.00594 3.13167 D59 1.04484 0.00004 0.00048 -0.00484 -0.00436 1.04048 D60 -3.11630 0.00011 -0.00175 -0.00039 -0.00214 -3.11844 D61 1.06856 0.00009 -0.00066 -0.00235 -0.00300 1.06556 D62 -1.02421 0.00010 -0.00297 0.00155 -0.00142 -1.02563 D63 1.89160 0.00004 -0.00098 -0.00036 -0.00134 1.89026 D64 -1.23618 -0.00005 0.00513 -0.01410 -0.00896 -1.24513 D65 -2.22344 -0.00006 -0.00735 0.00803 0.00067 -2.22277 D66 0.93197 -0.00015 -0.00123 -0.00571 -0.00694 0.92503 D67 -0.14035 -0.00006 -0.00208 -0.00015 -0.00223 -0.14258 D68 3.01506 -0.00015 0.00404 -0.01389 -0.00985 3.00521 D69 -0.00651 0.00026 0.00335 -0.00189 0.00148 -0.00504 D70 3.13097 -0.00014 0.00081 -0.00697 -0.00614 3.12483 D71 3.13955 0.00056 0.00307 0.01004 0.01310 -3.13053 D72 -0.00615 0.00016 0.00053 0.00496 0.00549 -0.00066 D73 -3.13345 0.00013 -0.00091 0.00679 0.00589 -3.12756 D74 0.01118 0.00036 0.00181 0.00812 0.00996 0.02114 D75 0.00378 -0.00017 -0.00064 -0.00487 -0.00551 -0.00174 D76 -3.13478 0.00006 0.00208 -0.00354 -0.00145 -3.13622 D77 -3.14156 -0.00045 -0.00289 -0.00653 -0.00941 3.13221 D78 0.00151 -0.00036 -0.00209 -0.00538 -0.00746 -0.00595 D79 0.00406 -0.00006 -0.00040 -0.00154 -0.00194 0.00213 D80 -3.13605 0.00003 0.00040 -0.00039 0.00001 -3.13604 D81 0.00045 0.00007 0.00062 0.00145 0.00208 0.00253 D82 3.14090 0.00011 0.00040 0.00258 0.00298 -3.13931 D83 3.13893 -0.00016 -0.00218 0.00011 -0.00205 3.13688 D84 -0.00380 -0.00012 -0.00241 0.00124 -0.00115 -0.00495 D85 -0.00099 0.00018 0.00328 -0.00041 0.00287 0.00188 D86 -3.12768 0.00008 0.00258 -0.00218 0.00040 -3.12729 D87 3.12711 0.00009 0.00011 0.00212 0.00224 3.12935 D88 0.00042 -0.00001 -0.00058 0.00034 -0.00024 0.00018 D89 -2.95362 -0.00006 -0.00063 -0.00124 -0.00187 -2.95549 D90 0.19166 -0.00009 -0.00070 -0.00208 -0.00278 0.18887 D91 0.20197 0.00003 0.00263 -0.00384 -0.00120 0.20076 D92 -2.93594 -0.00000 0.00256 -0.00468 -0.00212 -2.93806 D93 -3.14071 -0.00001 -0.00060 0.00097 0.00037 -3.14034 D94 0.00059 -0.00005 0.00036 -0.00222 -0.00186 -0.00127 D95 -0.00061 -0.00010 -0.00140 -0.00019 -0.00159 -0.00220 D96 3.14069 -0.00014 -0.00044 -0.00338 -0.00382 3.13686 D97 3.13855 0.00000 0.00050 -0.00096 -0.00047 3.13808 D98 -0.00274 0.00004 -0.00047 0.00226 0.00178 -0.00096 D99 -0.00192 -0.00004 0.00072 -0.00207 -0.00135 -0.00327 D100 3.13997 0.00000 -0.00025 0.00115 0.00090 3.14087 D101 -3.12921 -0.00004 0.00057 -0.00194 -0.00137 -3.13058 D102 0.02544 -0.00003 0.00223 -0.00446 -0.00223 0.02321 D103 0.00871 -0.00000 0.00064 -0.00109 -0.00046 0.00825 D104 -3.11983 0.00001 0.00230 -0.00361 -0.00131 -3.12114 D105 3.13111 0.00003 -0.00090 0.00243 0.00153 3.13264 D106 -0.00658 0.00002 -0.00169 0.00351 0.00182 -0.00476 D107 -0.00690 0.00000 -0.00098 0.00162 0.00064 -0.00626 D108 3.13860 -0.00001 -0.00176 0.00270 0.00093 3.13954 D109 -0.00452 -0.00000 0.00016 -0.00029 -0.00014 -0.00465 D110 -3.13989 0.00001 0.00069 -0.00082 -0.00014 -3.14003 D111 3.12419 -0.00001 -0.00150 0.00222 0.00072 3.12491 D112 -0.01118 0.00000 -0.00097 0.00169 0.00072 -0.01046 D113 0.00093 0.00000 0.00052 -0.00075 -0.00023 0.00070 D114 -3.13774 -0.00001 -0.00023 0.00005 -0.00018 -3.13792 D115 3.13854 0.00001 0.00131 -0.00182 -0.00051 3.13803 D116 -0.00012 -0.00000 0.00056 -0.00103 -0.00047 -0.00059 D117 -0.00159 0.00001 -0.00062 0.00118 0.00055 -0.00104 D118 -3.14114 0.00003 0.00016 0.00042 0.00058 -3.14056 D119 3.13382 -0.00001 -0.00113 0.00167 0.00054 3.13436 D120 -0.00573 0.00001 -0.00034 0.00091 0.00057 -0.00516 D121 0.00338 -0.00001 0.00029 -0.00066 -0.00037 0.00301 D122 -3.14027 -0.00003 -0.00050 0.00011 -0.00040 -3.14066 D123 -3.14113 0.00001 0.00103 -0.00145 -0.00042 -3.14155 D124 -0.00158 -0.00001 0.00024 -0.00069 -0.00045 -0.00203 Item Value Threshold Converged? Maximum Force 0.002079 0.000002 NO RMS Force 0.000410 0.000001 NO Maximum Displacement 0.292620 0.000006 NO RMS Displacement 0.053117 0.000004 NO Predicted change in Energy=-2.047277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.771525 -1.639195 2.622305 2 9 0 -3.563692 -0.944745 1.762074 3 9 0 -6.953325 -0.894709 -1.473540 4 8 0 -0.764898 0.279789 -1.211446 5 7 0 -2.154719 1.982554 0.763396 6 7 0 1.561406 -1.065493 0.253511 7 7 0 -1.880858 2.705161 -0.345462 8 7 0 -3.766665 3.454702 0.633051 9 7 0 8.627327 0.930531 -1.730532 10 6 0 -1.492709 -0.210460 -0.108356 11 6 0 -0.869545 -1.577609 0.304793 12 6 0 -1.379619 0.800452 1.061020 13 6 0 -2.967728 -0.412551 -0.470679 14 6 0 -0.806053 -2.541318 -0.882034 15 6 0 0.494585 -1.402770 0.910944 16 6 0 -3.933463 -0.765333 0.472417 17 6 0 -3.412978 -0.228334 -1.781587 18 6 0 2.663550 -0.967892 1.072502 19 6 0 -5.274802 -0.933796 0.168104 20 6 0 -4.748414 -0.387990 -2.139771 21 6 0 -3.286306 2.431778 1.324435 22 6 0 2.422095 -1.243787 2.395761 23 6 0 -5.658915 -0.739083 -1.152398 24 6 0 3.951518 -0.575370 0.487733 25 6 0 -2.876417 3.576211 -0.380200 26 6 0 5.148845 -0.670134 1.214730 27 6 0 3.991775 -0.089533 -0.829536 28 6 0 6.353243 -0.282508 0.649927 29 6 0 5.190310 0.299193 -1.406662 30 6 0 6.378152 0.205486 -0.666281 31 6 0 7.616938 0.605130 -1.253541 32 1 0 -1.526595 -1.996487 1.072956 33 1 0 -0.331967 1.084359 1.183905 34 1 0 -1.750568 0.385367 1.996658 35 1 0 -0.136115 -2.151746 -1.650037 36 1 0 -1.798997 -2.677748 -1.318191 37 1 0 -0.434491 -3.515969 -0.555530 38 1 0 -0.975862 1.230340 -1.286897 39 1 0 -2.680352 0.041319 -2.533996 40 1 0 -5.991222 -1.203667 0.935514 41 1 0 -5.083917 -0.244631 -3.161358 42 1 0 -3.705838 1.996805 2.220489 43 1 0 3.107996 -1.225836 3.231606 44 1 0 -2.951636 4.322270 -1.159355 45 1 0 5.145521 -1.060236 2.227314 46 1 0 3.066299 -0.018792 -1.390347 47 1 0 7.275114 -0.359898 1.217319 48 1 0 5.214064 0.676990 -2.423950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473965 0.000000 3 F 8.775164 4.686290 0.000000 4 O 4.554201 4.263162 6.304345 0.000000 5 N 5.013533 3.398771 6.025707 2.954829 0.000000 6 N 2.562076 5.343872 8.689793 3.060649 4.833234 7 N 5.892045 4.538221 6.321515 2.806728 1.351564 8 N 7.106341 4.546540 5.788775 4.742663 2.186911 9 N 9.341537 12.819356 15.689304 9.429041 11.116607 10 C 3.824206 2.885594 5.670119 1.409560 2.451024 11 C 2.840381 3.127717 6.375045 2.399971 3.812709 12 C 3.607895 2.882250 6.353249 2.411032 1.444551 13 C 5.005319 2.371411 4.138018 2.424980 2.814330 14 C 3.947527 4.140643 6.391412 2.840572 4.999175 15 C 1.749671 4.171788 7.836788 2.986945 4.301279 16 C 5.246195 1.353563 3.594865 3.737308 3.286256 17 C 6.236574 3.618493 3.615661 2.756007 3.598358 18 C 2.536197 6.265348 9.948466 4.304345 5.658303 19 C 6.563441 2.338537 2.348183 4.869823 4.312121 20 C 7.396797 4.115572 2.358445 4.144407 4.557972 21 C 5.892647 3.416048 5.686933 4.173638 1.340543 22 C 1.712323 6.026660 10.148490 5.048777 5.832762 23 C 7.510602 3.595331 1.342702 4.999299 4.832905 24 C 3.974981 7.631432 11.084411 5.085576 6.626092 25 C 7.037257 5.049825 6.148634 4.001985 2.090073 26 C 4.699072 8.734031 12.399183 6.462278 7.783476 27 C 4.968569 8.033238 10.993556 4.786251 6.679100 28 C 6.073422 10.001051 13.488835 7.378945 8.805044 29 C 6.286143 9.392594 12.202367 5.958439 7.841704 30 C 6.756620 10.298553 13.401134 7.164209 8.832431 31 C 8.180395 11.683430 14.648908 8.388254 10.072270 32 H 2.794547 2.393911 6.094913 3.313624 4.040190 33 H 3.271764 3.859480 7.404127 2.563683 2.075092 34 H 3.294122 2.260895 6.383537 3.357771 2.057979 35 H 4.397661 4.984740 6.934381 2.549528 5.195369 36 H 4.818057 3.950377 5.456231 3.134928 5.116439 37 H 3.882704 4.666303 7.085827 3.866157 5.910373 38 H 5.154557 4.552371 6.346710 0.976600 2.481780 39 H 6.428610 4.495423 4.501002 2.339865 3.862315 40 H 6.983530 2.577429 2.612400 5.841621 4.990028 41 H 8.347561 5.200138 2.601157 4.767714 5.379986 42 H 5.781759 2.980447 5.705512 4.834817 2.128214 43 H 2.449737 6.837394 11.112076 6.083332 6.639428 44 H 7.981350 6.053991 6.582484 4.596324 3.131504 45 H 4.429792 8.722396 12.653292 6.968056 8.043329 46 H 4.898272 7.399454 10.058181 3.846976 5.991913 47 H 6.775490 10.868234 14.490522 8.423176 9.727018 48 H 7.110947 9.859099 12.305238 6.113586 8.134042 6 7 8 9 10 6 N 0.000000 7 N 5.140600 0.000000 8 N 6.997467 2.252902 0.000000 9 N 7.605773 10.746612 12.867361 0.000000 10 C 3.192123 2.950885 4.376525 10.312538 0.000000 11 C 2.484837 4.448337 5.815945 10.031146 1.558244 12 C 3.575394 2.420196 3.595302 10.389834 1.549895 13 C 4.632908 3.304102 4.100264 11.740375 1.532253 14 C 3.012040 5.382253 6.856600 10.087732 2.550093 15 C 1.297722 4.908806 6.467651 8.863587 2.531781 16 C 5.507412 4.114176 4.226384 12.864772 2.569525 17 C 5.439389 3.607664 4.418182 12.096054 2.547048 18 C 1.376588 6.012784 7.816656 6.857670 4.386641 19 C 6.838009 5.002461 4.663644 14.154494 3.860553 20 C 6.782376 4.583667 4.839283 13.446799 3.841585 21 C 6.072734 2.199677 1.324813 12.390368 3.500186 22 C 2.315559 6.451658 7.967665 7.762658 4.760679 23 C 7.363162 5.175682 4.935208 14.395088 4.327440 24 C 2.451064 6.743344 8.708211 5.389956 5.488906 25 C 6.453005 1.323282 1.354246 11.881042 4.040721 26 C 3.734966 7.952580 9.840677 4.830790 6.787643 27 C 2.834111 6.521691 8.654141 4.831217 5.533019 28 C 4.871542 8.815746 10.787936 3.508490 7.882839 29 C 4.217522 7.544285 9.713139 3.509496 6.827012 30 C 5.065812 8.634960 10.731401 2.591738 7.901566 31 C 6.460005 9.769487 11.885525 1.163740 9.217501 32 H 3.327760 4.923708 5.909898 10.932936 2.141621 33 H 3.012035 2.713857 4.209408 9.422662 2.166522 34 H 4.014066 3.299082 3.917255 11.040373 2.202859 35 H 2.772186 5.323118 7.058728 9.290039 2.825901 36 H 4.044986 5.470704 6.729488 11.040739 2.764963 37 H 3.262359 6.390505 7.817056 10.162112 3.499455 38 H 3.752524 1.969876 4.052477 9.618105 1.931837 39 H 5.194972 3.539057 4.781365 11.371009 2.712493 40 H 7.584616 5.815060 5.171126 15.012147 4.723636 41 H 7.516346 5.185570 5.460564 13.835696 4.713678 42 H 6.402385 3.227448 2.156182 12.994401 3.897881 43 H 3.359569 7.289500 8.713259 7.728890 5.775191 44 H 7.168802 2.103338 2.151666 12.079012 4.876341 45 H 4.091676 8.376598 10.116986 5.634773 7.088271 46 H 2.462225 5.743349 7.927717 5.651723 4.739704 47 H 5.837230 9.781037 11.696727 3.490488 8.868736 48 H 4.852521 7.666258 9.885061 3.492202 7.150550 11 12 13 14 15 11 C 0.000000 12 C 2.547004 0.000000 13 C 2.522121 2.517850 0.000000 14 C 1.530138 3.907923 3.061650 0.000000 15 C 1.502943 2.896437 3.857075 2.490526 0.000000 16 C 3.174190 3.052909 1.395181 3.843091 4.495135 17 C 3.555641 3.643264 1.396661 3.599326 4.888566 18 C 3.666591 4.412979 5.865245 4.281825 2.218024 19 C 4.454152 4.356302 2.449965 4.863808 5.835886 20 C 4.736741 4.796482 2.440760 4.664861 6.150258 21 C 4.791200 2.523108 3.378481 5.979285 5.400914 22 C 3.913882 4.518127 6.160976 4.780007 2.438289 23 C 5.075884 5.057842 2.795327 5.183765 6.524065 24 C 4.927534 5.535572 6.987204 5.326884 3.579676 25 C 5.573026 3.467328 3.990833 6.477840 6.149875 26 C 6.154064 6.693809 8.293715 6.584722 4.721353 27 C 5.208983 5.763519 6.976231 5.388243 4.121190 28 C 7.346092 7.819140 9.388992 7.661896 5.970510 29 C 6.570640 7.035956 8.242344 6.655833 5.506162 30 C 7.526721 7.969979 9.368335 7.694432 6.300039 31 C 8.900177 9.291576 10.662256 8.999163 7.710031 32 H 1.094188 2.800823 2.639797 2.153603 2.112798 33 H 2.854453 1.092372 3.453350 4.199809 2.635054 34 H 2.737131 1.088722 2.864595 4.212417 3.068700 35 H 2.165390 4.196618 3.526147 1.091060 2.741783 36 H 2.169853 4.234902 2.686136 1.093061 3.443127 37 H 2.164871 4.705102 4.006956 1.092981 2.734838 38 H 3.229453 2.420856 2.707920 3.797125 3.731755 39 H 3.736131 3.897734 2.132102 3.593326 4.902370 40 H 5.173897 5.029824 3.427062 5.654976 6.488908 41 H 5.617114 5.713362 3.427274 5.363787 7.003186 42 H 4.948827 2.861281 3.686759 6.215220 5.560177 43 H 4.950839 5.381075 7.161199 5.828577 3.499528 44 H 6.425528 4.450226 4.784669 7.196476 6.995617 45 H 6.335991 6.884755 8.574583 6.876255 4.845758 46 H 4.560074 5.142620 6.116397 4.649369 3.718205 47 H 8.285589 8.733569 10.381133 8.629666 6.867097 48 H 7.038435 7.459016 8.481987 6.998345 6.141695 16 17 18 19 20 16 C 0.000000 17 C 2.374828 0.000000 18 C 6.627345 6.754033 0.000000 19 C 1.385704 2.786639 7.989776 0.000000 20 C 2.762256 1.391824 8.098900 2.429253 0.000000 21 C 3.371390 4.091408 6.857260 4.076556 4.699954 22 C 6.657423 7.247721 1.373111 8.018776 8.527580 23 C 2.370211 2.387672 8.617770 1.388950 1.388230 24 C 7.887283 7.714016 1.467954 9.238809 9.089977 25 C 4.548990 4.089786 7.310982 5.137417 4.723913 26 C 9.113089 9.081735 2.507106 10.479377 10.454090 27 C 8.059850 7.466997 2.480614 9.358286 8.842890 28 C 10.299560 10.064506 3.776527 11.656232 11.447285 29 C 9.375894 8.627597 3.759824 10.654516 9.989390 30 C 10.419622 9.863992 4.265964 11.738207 11.239388 31 C 11.758778 11.073958 5.693938 13.060870 12.436785 32 H 2.769368 3.851393 4.314547 3.999641 4.825867 33 H 4.110760 4.473247 3.632804 5.434741 5.720108 34 H 2.900423 4.173173 4.708483 4.183781 5.166740 35 H 4.565829 3.801927 4.080668 5.585261 4.962255 36 H 3.379282 2.969730 5.343533 4.163131 3.823224 37 H 4.567874 4.602515 4.329093 5.533522 5.559137 38 H 3.978103 2.883051 4.862542 5.028061 4.192676 39 H 3.355517 1.084239 6.525536 3.870835 2.148628 40 H 2.154290 3.870562 8.659066 1.083977 3.415739 41 H 3.846947 2.167042 8.858438 3.405393 1.084784 42 H 3.276733 4.588423 7.118736 3.906706 5.077999 43 H 7.576762 8.285543 2.219414 8.929817 9.553892 44 H 5.432345 4.616060 8.031022 5.897921 5.135774 45 H 9.251734 9.487427 2.739033 10.622592 10.835742 46 H 7.281749 6.494459 2.669948 8.534633 7.859241 47 H 11.240616 11.101624 4.653724 12.606768 12.483431 48 H 9.702911 8.698167 4.629896 10.923813 10.023269 21 22 23 24 25 21 C 0.000000 22 C 6.873381 0.000000 23 C 4.671011 8.840073 0.000000 24 C 7.882202 2.535052 9.750756 0.000000 25 C 2.093685 7.681964 5.192336 8.038011 0.000000 26 C 8.988085 3.026397 11.064164 1.403958 9.218464 27 C 7.997942 3.768122 9.677912 1.404584 7.798183 28 C 10.037092 4.407485 12.155196 2.424945 10.056714 29 C 9.157502 4.949973 10.901760 2.426561 8.767244 30 C 10.115388 5.208348 12.083853 2.798221 9.853461 31 C 11.351799 6.612285 13.344116 4.226219 10.940775 32 H 4.771725 4.231845 4.858944 5.689620 5.915121 33 H 3.250140 3.804434 6.095870 4.646245 3.889727 34 H 2.645406 4.497170 5.143552 5.976090 4.135030 35 H 6.307129 4.872095 5.722288 4.874809 6.475433 36 H 5.941617 5.802352 4.322601 6.383555 6.415034 37 H 6.858777 4.693934 5.946592 5.382619 7.502851 38 H 3.687907 5.588327 5.082097 5.539763 3.152352 39 H 4.579188 7.210338 3.374860 7.313880 4.144001 40 H 4.547998 8.539193 2.164634 9.972629 5.854942 41 H 5.524211 9.392556 2.147330 9.750094 5.216007 42 H 1.080797 6.934243 4.761928 8.261575 3.153735 43 H 7.609372 1.081397 9.814029 2.943378 8.480448 44 H 3.139295 8.514507 5.739922 8.622836 1.081362 45 H 9.170882 2.734798 11.325257 2.164921 9.625346 46 H 7.330138 4.031158 8.758127 2.149553 7.018570 47 H 10.924675 5.071665 13.154788 3.409548 11.004481 48 H 9.454416 5.891868 11.038288 3.411793 8.833929 26 27 28 29 30 26 C 0.000000 27 C 2.419697 0.000000 28 C 1.385580 2.793310 0.000000 29 C 2.795176 1.385882 2.433176 0.000000 30 C 2.411661 2.410079 1.403981 1.402823 0.000000 31 C 3.716201 3.715393 2.451126 2.450626 1.427999 32 H 6.807408 6.140713 8.075179 7.519007 8.388006 33 H 5.754867 4.911895 6.844377 6.150046 7.015790 34 H 7.023346 6.417742 8.242056 7.730835 8.555682 35 H 6.191354 4.686728 7.134119 5.868317 6.997142 36 H 7.662813 6.361657 8.721793 7.597396 8.695044 37 H 6.512007 5.604228 7.614574 6.849692 7.763607 38 H 6.883457 5.160297 7.730187 6.237232 7.450974 39 H 8.709503 6.887640 9.583740 7.955169 9.250503 40 H 11.156330 10.198869 12.382080 11.522631 12.552006 41 H 11.137352 9.371747 12.055537 10.437167 11.739125 42 H 9.302125 8.538660 10.432979 9.756002 10.640918 43 H 2.922611 4.308727 4.252830 5.308039 5.285464 44 H 9.807047 8.233089 10.538418 9.085021 10.209603 45 H 1.085134 3.408479 2.133448 3.880185 3.390328 46 H 3.398187 1.084445 3.877663 2.147745 3.397491 47 H 2.148784 3.878534 1.085250 3.415565 2.161515 48 H 3.880592 2.150280 3.415712 1.085436 2.160282 31 32 33 34 35 31 C 0.000000 32 H 9.786991 0.000000 33 H 8.328019 3.306215 0.000000 34 H 9.917775 2.564492 1.778085 0.000000 35 H 8.238168 3.061410 4.306038 4.726710 0.000000 36 H 9.972026 2.501180 4.750379 4.513672 1.775380 37 H 9.071725 2.480622 4.919264 4.844187 1.774282 38 H 8.615580 4.035422 2.557494 3.477914 3.503649 39 H 10.391903 4.300456 4.519472 4.637854 3.473336 40 H 13.901285 4.536557 6.109331 4.651258 6.470409 41 H 12.871425 5.801118 6.574842 6.173593 5.513794 42 H 11.925222 4.691728 3.645555 2.543603 6.703310 43 H 6.618123 5.170406 4.622059 5.265616 5.933971 44 H 11.203606 6.851325 4.778870 5.186732 7.076780 45 H 4.582324 6.835659 5.974184 7.049753 6.642358 46 H 4.595249 5.574389 4.403627 5.902318 3.856473 47 H 2.674560 8.953733 7.743041 9.089869 8.146089 48 H 2.673729 8.050610 6.628803 8.254267 6.101239 36 37 38 39 40 36 H 0.000000 37 H 1.773737 0.000000 38 H 3.993956 4.832746 0.000000 39 H 3.106171 4.648927 2.423698 0.000000 40 H 4.982654 6.200581 6.001444 4.954730 0.000000 41 H 4.484197 6.253732 4.750290 2.500495 4.304336 42 H 6.165204 6.985605 4.510210 5.242201 4.137289 43 H 6.847429 5.668891 6.567159 8.267577 9.384471 44 H 7.096059 8.254612 3.671509 4.504417 6.645565 45 H 7.963245 6.701595 7.420766 9.226472 11.212331 46 H 5.544939 5.018236 4.232032 5.859653 9.426146 47 H 9.702614 8.517147 8.768042 10.646344 13.296128 48 H 7.852388 7.278604 6.317775 7.920732 11.848262 41 42 43 44 45 41 H 0.000000 42 H 5.990611 0.000000 43 H 10.437442 7.605006 0.000000 44 H 5.423211 4.171325 9.315641 0.000000 45 H 11.590704 9.364407 2.277616 10.295866 0.000000 46 H 8.343470 7.934898 4.777149 7.423861 4.300610 47 H 13.112275 11.275713 4.708723 11.495986 2.458806 48 H 10.365403 10.142849 6.327843 9.031386 4.965573 46 47 48 46 H 0.000000 47 H 4.962903 0.000000 48 H 2.483012 4.310673 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883370 0.0626293 0.0600607 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2126496826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1582485129 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.004030 0.008998 0.004867 Rot= 1.000000 -0.000235 -0.000104 0.000617 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1333 232. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3291 2872. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26207140 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000320859 -0.000006368 0.000046103 2 9 -0.000291569 -0.000607471 0.000231731 3 9 0.000064962 -0.000054408 0.000059685 4 8 -0.000152540 0.000166951 0.000069784 5 7 0.000618956 0.001085530 -0.000704722 6 7 0.000332536 0.000240449 0.000188915 7 7 0.001123998 -0.001243701 -0.000513286 8 7 -0.000845823 0.000248565 0.000518749 9 7 -0.000459669 -0.000108404 0.000146615 10 6 -0.000196610 -0.000158954 0.000379498 11 6 -0.000038134 0.000556909 -0.000685007 12 6 0.000432821 0.000317217 0.000005469 13 6 0.000050774 0.000191317 -0.000709100 14 6 0.000107632 0.000258290 0.000097224 15 6 0.000478313 0.000040546 0.000075524 16 6 -0.000000744 -0.000131278 -0.000361960 17 6 0.000404948 -0.000366937 0.000514512 18 6 -0.000277354 -0.000032309 -0.000636752 19 6 -0.000158411 -0.000001453 -0.000245584 20 6 -0.000203757 -0.000118107 0.000237075 21 6 -0.000003209 0.001362454 -0.001265235 22 6 -0.000102600 -0.000048424 0.000134317 23 6 0.000031438 0.000136502 -0.000032204 24 6 -0.000028276 0.000119014 -0.000369335 25 6 -0.000192462 -0.001495061 0.002035400 26 6 -0.000304428 0.000181391 -0.000475235 27 6 -0.000305788 -0.000391594 0.000859231 28 6 -0.000280980 0.000170932 -0.000561434 29 6 0.000385227 -0.000121486 0.000580734 30 6 -0.000029255 -0.000030306 0.000143805 31 6 0.000953434 0.000196341 -0.000279056 32 1 -0.000562511 -0.000075417 0.000352905 33 1 0.000134966 -0.000077639 -0.000097770 34 1 0.000283664 0.000155133 -0.000116836 35 1 0.000047624 0.000122899 0.000069028 36 1 -0.000093319 0.000039056 0.000011087 37 1 0.000106730 -0.000060037 -0.000021281 38 1 -0.000462176 -0.000504021 0.000237336 39 1 0.000243438 0.000099200 0.000065159 40 1 0.000032482 0.000039794 -0.000091918 41 1 0.000005563 0.000001646 0.000147140 42 1 -0.000206858 0.000066500 -0.000168065 43 1 -0.000160061 0.000051402 -0.000091371 44 1 -0.000049877 -0.000076475 0.000199971 45 1 -0.000029476 -0.000084069 0.000060453 46 1 -0.000308937 -0.000101087 0.000054175 47 1 0.000083302 0.000075202 -0.000200306 48 1 0.000142876 -0.000028232 0.000104831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035400 RMS 0.000423827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001688208 RMS 0.000407765 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.12D-05 DEPred=-2.05D-04 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00664 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01435 0.01681 Eigenvalues --- 0.01694 0.01699 0.01738 0.01779 0.01796 Eigenvalues --- 0.01983 0.02051 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02174 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02360 0.02426 Eigenvalues --- 0.02499 0.02558 0.02564 0.03904 0.04685 Eigenvalues --- 0.04808 0.05408 0.05423 0.05640 0.05681 Eigenvalues --- 0.05857 0.06362 0.07014 0.09056 0.12507 Eigenvalues --- 0.13685 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16170 0.16777 Eigenvalues --- 0.16872 0.18129 0.20002 0.21502 0.22002 Eigenvalues --- 0.22265 0.22551 0.23336 0.23630 0.23858 Eigenvalues --- 0.23929 0.24448 0.24638 0.24701 0.24817 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26537 0.26930 0.28065 0.29231 0.29335 Eigenvalues --- 0.29449 0.30967 0.32354 0.32870 0.34359 Eigenvalues --- 0.34437 0.34457 0.34494 0.34720 0.35114 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35498 0.35561 0.35878 0.35882 0.35931 Eigenvalues --- 0.36105 0.39074 0.40979 0.41513 0.42189 Eigenvalues --- 0.42479 0.42926 0.43856 0.45246 0.45638 Eigenvalues --- 0.46547 0.46878 0.47249 0.47353 0.47435 Eigenvalues --- 0.47646 0.47869 0.48191 0.49590 0.51796 Eigenvalues --- 0.52254 0.52674 0.55418 0.56014 0.59599 Eigenvalues --- 0.61269 0.64948 1.25723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.77235669D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33519 0.35867 0.30614 Iteration 1 RMS(Cart)= 0.02818527 RMS(Int)= 0.00012920 Iteration 2 RMS(Cart)= 0.00027746 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30640 -0.00018 0.00218 -0.00279 -0.00062 3.30578 R2 3.23582 0.00007 0.00228 -0.00247 -0.00018 3.23564 R3 2.55786 0.00022 0.00240 -0.00255 -0.00015 2.55771 R4 2.53734 -0.00007 -0.00285 0.00319 0.00034 2.53768 R5 2.66368 -0.00067 -0.00334 0.00302 -0.00032 2.66336 R6 1.84551 -0.00041 -0.00032 0.00013 -0.00019 1.84531 R7 2.55409 -0.00143 -0.00098 -0.00031 -0.00130 2.55279 R8 2.72981 -0.00029 -0.00158 0.00173 0.00015 2.72995 R9 2.53326 0.00057 0.00209 -0.00170 0.00040 2.53365 R10 2.45234 -0.00028 -0.00244 0.00254 0.00010 2.45244 R11 2.60137 -0.00081 -0.00155 0.00080 -0.00075 2.60063 R12 2.50064 0.00034 0.00056 -0.00025 0.00031 2.50095 R13 2.50353 -0.00140 -0.00331 0.00244 -0.00087 2.50266 R14 2.55915 -0.00043 -0.00135 0.00089 -0.00046 2.55870 R15 2.19915 -0.00049 -0.00074 0.00063 -0.00011 2.19904 R16 2.94465 -0.00120 -0.00063 -0.00157 -0.00220 2.94246 R17 2.92888 0.00022 -0.00016 0.00026 0.00009 2.92897 R18 2.89554 -0.00002 -0.00059 0.00074 0.00015 2.89569 R19 2.89154 -0.00034 -0.00044 -0.00009 -0.00053 2.89101 R20 2.84015 -0.00027 -0.00080 0.00032 -0.00049 2.83967 R21 2.06772 0.00061 0.00153 -0.00104 0.00048 2.06820 R22 2.06428 0.00010 0.00034 -0.00022 0.00012 2.06441 R23 2.05739 -0.00026 0.00013 -0.00027 -0.00013 2.05725 R24 2.63651 0.00044 -0.00078 0.00140 0.00062 2.63713 R25 2.63931 -0.00077 -0.00082 0.00012 -0.00070 2.63861 R26 2.06181 0.00002 -0.00029 0.00045 0.00016 2.06196 R27 2.06559 0.00007 0.00024 -0.00019 0.00004 2.06563 R28 2.06543 0.00008 0.00016 -0.00004 0.00012 2.06555 R29 2.61860 0.00013 -0.00033 0.00057 0.00023 2.61883 R30 2.63017 0.00007 -0.00047 0.00060 0.00013 2.63030 R31 2.04891 0.00015 0.00032 -0.00022 0.00010 2.04901 R32 2.59480 0.00028 -0.00010 0.00044 0.00035 2.59515 R33 2.77403 -0.00023 -0.00015 -0.00022 -0.00037 2.77366 R34 2.62474 -0.00037 0.00021 -0.00069 -0.00048 2.62426 R35 2.04842 -0.00010 -0.00018 0.00005 -0.00013 2.04829 R36 2.62338 -0.00037 0.00001 -0.00047 -0.00046 2.62292 R37 2.04994 -0.00014 -0.00015 -0.00006 -0.00020 2.04974 R38 2.04241 -0.00009 0.00013 -0.00031 -0.00018 2.04223 R39 2.04354 -0.00017 -0.00031 0.00008 -0.00023 2.04331 R40 2.65310 -0.00033 -0.00146 0.00126 -0.00020 2.65289 R41 2.65428 -0.00104 -0.00133 0.00018 -0.00115 2.65313 R42 2.04348 -0.00019 -0.00025 -0.00006 -0.00030 2.04317 R43 2.61837 0.00028 0.00010 0.00023 0.00033 2.61869 R44 2.05061 0.00009 0.00067 -0.00063 0.00004 2.05064 R45 2.61894 0.00047 0.00031 0.00021 0.00052 2.61946 R46 2.04930 0.00023 0.00056 -0.00026 0.00029 2.04960 R47 2.65314 -0.00068 -0.00118 0.00050 -0.00069 2.65245 R48 2.05083 -0.00004 0.00015 -0.00024 -0.00009 2.05074 R49 2.65095 -0.00035 -0.00088 0.00057 -0.00031 2.65064 R50 2.05118 -0.00011 0.00010 -0.00030 -0.00019 2.05098 R51 2.69853 0.00051 0.00139 -0.00089 0.00050 2.69902 A1 1.56276 -0.00039 -0.00169 0.00119 -0.00051 1.56225 A2 1.86236 -0.00093 0.00021 -0.00287 -0.00266 1.85969 A3 2.09188 -0.00086 -0.00142 0.00020 -0.00122 2.09067 A4 1.91266 0.00039 -0.00069 0.00117 0.00048 1.91313 A5 2.26650 0.00046 0.00187 -0.00155 0.00032 2.26682 A6 1.95541 -0.00006 0.00147 -0.00203 -0.00057 1.95484 A7 1.79366 -0.00140 -0.00173 -0.00114 -0.00288 1.79079 A8 1.79404 -0.00139 -0.00152 -0.00217 -0.00369 1.79034 A9 1.88194 0.00063 -0.00027 -0.00127 -0.00153 1.88041 A10 1.90278 -0.00072 -0.00157 -0.00099 -0.00256 1.90022 A11 1.93679 -0.00061 -0.00099 -0.00063 -0.00161 1.93518 A12 1.92094 -0.00035 0.00089 -0.00074 0.00014 1.92109 A13 1.90917 -0.00060 -0.00300 0.00418 0.00118 1.91035 A14 1.91206 0.00163 0.00486 -0.00060 0.00425 1.91631 A15 1.94285 0.00003 -0.00229 0.00195 -0.00034 1.94250 A16 1.94749 -0.00023 -0.00160 -0.00011 -0.00170 1.94578 A17 1.85653 -0.00005 -0.00015 0.00062 0.00046 1.85700 A18 1.92669 0.00001 -0.00071 -0.00003 -0.00072 1.92597 A19 1.90534 0.00010 0.00328 -0.00173 0.00155 1.90689 A20 1.88223 0.00014 0.00175 -0.00083 0.00092 1.88315 A21 1.91680 -0.00014 0.00111 -0.00144 -0.00033 1.91647 A22 1.90191 -0.00011 -0.00018 -0.00079 -0.00097 1.90094 A23 1.88203 0.00027 0.00204 -0.00058 0.00146 1.88349 A24 1.90114 -0.00024 -0.00398 0.00258 -0.00140 1.89975 A25 1.95505 0.00027 0.00049 0.00092 0.00142 1.95647 A26 1.90624 -0.00006 0.00055 -0.00078 -0.00023 1.90601 A27 2.14105 0.00163 0.00282 -0.00067 0.00217 2.14322 A28 2.10765 -0.00148 -0.00269 0.00083 -0.00184 2.10581 A29 2.03437 -0.00015 -0.00006 -0.00022 -0.00027 2.03410 A30 1.92471 -0.00022 -0.00423 0.00393 -0.00030 1.92441 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00007 1.92874 A32 1.92201 0.00010 0.00109 -0.00081 0.00028 1.92229 A33 1.89808 0.00012 0.00124 -0.00122 0.00003 1.89811 A34 1.89646 0.00003 0.00071 -0.00090 -0.00019 1.89627 A35 1.89306 0.00004 0.00120 -0.00095 0.00025 1.89331 A36 1.98287 0.00040 0.00032 0.00048 0.00082 1.98369 A37 2.12048 -0.00004 0.00115 -0.00154 -0.00037 2.12012 A38 2.17981 -0.00036 -0.00156 0.00108 -0.00046 2.17935 A39 2.08113 0.00067 0.00041 0.00072 0.00114 2.08227 A40 2.04605 -0.00051 -0.00036 -0.00056 -0.00091 2.04514 A41 2.15595 -0.00016 -0.00003 -0.00017 -0.00020 2.15574 A42 2.13211 0.00018 -0.00014 0.00045 0.00030 2.13241 A43 2.05865 -0.00032 -0.00366 0.00361 -0.00005 2.05860 A44 2.09240 0.00013 0.00381 -0.00406 -0.00025 2.09215 A45 2.00238 -0.00002 -0.00072 0.00077 0.00005 2.00243 A46 2.07650 -0.00055 -0.00233 0.00136 -0.00097 2.07553 A47 2.20422 0.00057 0.00303 -0.00213 0.00090 2.20512 A48 2.04816 0.00013 0.00087 -0.00068 0.00019 2.04835 A49 2.11128 -0.00002 0.00057 -0.00066 -0.00009 2.11119 A50 2.12374 -0.00011 -0.00144 0.00134 -0.00010 2.12364 A51 2.06607 0.00010 0.00110 -0.00106 0.00004 2.06611 A52 2.12228 -0.00002 0.00099 -0.00111 -0.00012 2.12216 A53 2.09484 -0.00009 -0.00209 0.00217 0.00008 2.09492 A54 1.92453 0.00071 0.00153 0.00041 0.00194 1.92646 A55 2.14097 -0.00014 -0.00041 0.00027 -0.00013 2.14083 A56 2.21764 -0.00057 -0.00109 -0.00073 -0.00181 2.21583 A57 1.92133 0.00008 0.00062 -0.00041 0.00021 1.92154 A58 2.10944 -0.00009 0.00099 -0.00148 -0.00049 2.10895 A59 2.25235 0.00001 -0.00163 0.00192 0.00029 2.25264 A60 2.06888 -0.00001 0.00057 -0.00065 -0.00007 2.06881 A61 2.08459 0.00012 0.00118 -0.00105 0.00013 2.08472 A62 2.12971 -0.00011 -0.00175 0.00170 -0.00005 2.12966 A63 2.12226 0.00067 0.00225 -0.00096 0.00128 2.12354 A64 2.08430 -0.00049 -0.00230 0.00146 -0.00084 2.08346 A65 2.07663 -0.00017 0.00005 -0.00049 -0.00044 2.07619 A66 1.99969 0.00169 0.00240 0.00169 0.00409 2.00378 A67 2.12397 -0.00075 -0.00066 -0.00111 -0.00177 2.12220 A68 2.15950 -0.00094 -0.00175 -0.00056 -0.00232 2.15718 A69 2.10754 0.00014 0.00014 0.00015 0.00029 2.10783 A70 2.10001 -0.00011 -0.00116 0.00104 -0.00012 2.09989 A71 2.07557 -0.00003 0.00101 -0.00118 -0.00018 2.07539 A72 2.10872 -0.00004 -0.00128 0.00134 0.00006 2.10878 A73 2.07498 -0.00022 -0.00262 0.00219 -0.00042 2.07456 A74 2.09948 0.00026 0.00390 -0.00354 0.00037 2.09984 A75 2.08841 0.00021 0.00121 -0.00088 0.00033 2.08874 A76 2.10054 0.00012 0.00178 -0.00147 0.00030 2.10084 A77 2.09422 -0.00033 -0.00299 0.00235 -0.00064 2.09359 A78 2.08721 0.00038 0.00243 -0.00184 0.00060 2.08781 A79 2.10231 -0.00004 0.00048 -0.00050 -0.00001 2.10230 A80 2.09366 -0.00034 -0.00292 0.00233 -0.00058 2.09308 A81 2.09784 -0.00052 -0.00256 0.00172 -0.00084 2.09700 A82 2.09232 0.00019 0.00059 -0.00022 0.00038 2.09270 A83 2.09302 0.00034 0.00196 -0.00150 0.00046 2.09349 A84 3.14003 0.00015 0.00106 0.00179 0.00286 3.14289 A85 3.14142 -0.00002 -0.00043 0.00010 -0.00033 3.14108 D1 0.00546 -0.00001 -0.00084 0.00120 0.00036 0.00582 D2 -3.13058 0.00007 0.00653 -0.00469 0.00182 -3.12876 D3 -0.00391 -0.00002 0.00057 -0.00221 -0.00164 -0.00555 D4 3.12644 -0.00003 -0.00062 -0.00041 -0.00103 3.12541 D5 -2.84817 -0.00027 0.00304 -0.00406 -0.00103 -2.84920 D6 -0.76298 -0.00073 0.00307 -0.00624 -0.00317 -0.76615 D7 1.34445 0.00043 0.00745 -0.00802 -0.00057 1.34388 D8 3.00299 0.00008 -0.00061 0.00151 0.00089 3.00389 D9 0.01222 0.00010 0.00067 0.00275 0.00343 0.01565 D10 -1.02384 0.00038 0.00038 0.00702 0.00740 -1.01644 D11 1.05738 -0.00005 -0.00391 0.00883 0.00492 1.06230 D12 3.12456 -0.00003 -0.00220 0.00713 0.00494 3.12950 D13 1.93227 0.00031 -0.00155 0.00581 0.00426 1.93653 D14 -2.26969 -0.00013 -0.00584 0.00762 0.00178 -2.26792 D15 -0.20252 -0.00011 -0.00413 0.00592 0.00179 -0.20072 D16 -0.01977 -0.00011 -0.00044 -0.00294 -0.00338 -0.02315 D17 3.13188 -0.00018 -0.00452 0.00202 -0.00250 3.12938 D18 -2.99078 0.00007 0.00144 -0.00178 -0.00034 -2.99112 D19 0.16088 0.00000 -0.00265 0.00319 0.00054 0.16142 D20 -0.00534 0.00005 0.00085 0.00019 0.00104 -0.00430 D21 3.13048 -0.00004 -0.00678 0.00631 -0.00048 3.13000 D22 0.00226 -0.00007 -0.00041 -0.00199 -0.00240 -0.00014 D23 -3.12632 -0.00003 0.00065 -0.00140 -0.00075 -3.12708 D24 -0.00101 -0.00009 -0.00078 -0.00175 -0.00253 -0.00354 D25 3.13315 -0.00005 -0.00126 0.00002 -0.00124 3.13191 D26 0.01772 0.00003 -0.00006 0.00170 0.00164 0.01936 D27 -3.13448 0.00010 0.00425 -0.00353 0.00072 -3.13376 D28 -0.01036 0.00004 0.00054 0.00009 0.00063 -0.00973 D29 3.13884 -0.00000 0.00103 -0.00172 -0.00069 3.13815 D30 -0.94334 0.00015 0.00965 0.00935 0.01900 -0.92434 D31 1.21772 0.00001 0.00590 0.01067 0.01656 1.23428 D32 -3.01705 0.00003 0.00704 0.00999 0.01703 -3.00002 D33 -3.01698 0.00085 0.01120 0.01171 0.02291 -2.99406 D34 -0.85592 0.00071 0.00745 0.01303 0.02048 -0.83544 D35 1.19250 0.00073 0.00859 0.01235 0.02094 1.21344 D36 1.16461 -0.00056 0.00655 0.01027 0.01682 1.18143 D37 -2.95752 -0.00070 0.00280 0.01159 0.01439 -2.94313 D38 -0.90910 -0.00068 0.00394 0.01091 0.01485 -0.89425 D39 1.25131 -0.00052 -0.01409 -0.00353 -0.01762 1.23369 D40 -0.83038 -0.00016 -0.01213 -0.00327 -0.01540 -0.84578 D41 -2.94105 -0.00010 -0.01045 -0.00463 -0.01508 -2.95613 D42 -2.97105 -0.00039 -0.01483 -0.00609 -0.02092 -2.99198 D43 1.23044 -0.00003 -0.01287 -0.00583 -0.01871 1.21173 D44 -0.88023 0.00002 -0.01120 -0.00719 -0.01838 -0.89862 D45 -0.87119 -0.00032 -0.01490 -0.00177 -0.01667 -0.88787 D46 -2.95288 0.00003 -0.01295 -0.00151 -0.01446 -2.96734 D47 1.21963 0.00009 -0.01127 -0.00287 -0.01414 1.20549 D48 -3.03030 -0.00040 -0.02396 -0.00164 -0.02560 -3.05590 D49 0.09453 -0.00015 -0.01576 -0.00559 -0.02135 0.07319 D50 1.17865 -0.00042 -0.02114 -0.00233 -0.02347 1.15518 D51 -1.97970 -0.00018 -0.01294 -0.00628 -0.01922 -1.99892 D52 -0.92837 -0.00063 -0.02338 -0.00366 -0.02704 -0.95541 D53 2.19646 -0.00038 -0.01518 -0.00761 -0.02279 2.17367 D54 1.12049 -0.00012 0.00005 -0.00459 -0.00455 1.11595 D55 -0.97870 -0.00008 0.00119 -0.00553 -0.00434 -0.98304 D56 -3.06988 -0.00015 -0.00106 -0.00373 -0.00480 -3.07468 D57 -1.05232 0.00015 0.00425 -0.00583 -0.00158 -1.05391 D58 3.13167 0.00019 0.00539 -0.00676 -0.00138 3.13029 D59 1.04048 0.00012 0.00314 -0.00497 -0.00183 1.03865 D60 -3.11844 -0.00009 0.00052 -0.00375 -0.00322 -3.12166 D61 1.06556 -0.00005 0.00166 -0.00468 -0.00302 1.06254 D62 -1.02563 -0.00012 -0.00058 -0.00289 -0.00347 -1.02910 D63 1.89026 -0.00008 0.00039 -0.00446 -0.00407 1.88619 D64 -1.24513 0.00001 0.00859 -0.01104 -0.00245 -1.24758 D65 -2.22277 -0.00020 -0.00422 -0.00204 -0.00626 -2.22903 D66 0.92503 -0.00011 0.00398 -0.00862 -0.00464 0.92039 D67 -0.14258 0.00002 0.00042 -0.00465 -0.00424 -0.14682 D68 3.00521 0.00011 0.00862 -0.01124 -0.00261 3.00260 D69 -0.00504 -0.00019 0.00074 -0.00190 -0.00117 -0.00621 D70 3.12483 0.00006 0.00450 -0.00324 0.00124 3.12607 D71 -3.13053 -0.00041 -0.00714 0.00188 -0.00525 -3.13578 D72 -0.00066 -0.00016 -0.00338 0.00054 -0.00283 -0.00350 D73 -3.12756 -0.00006 -0.00439 0.00374 -0.00066 -3.12822 D74 0.02114 -0.00016 -0.00569 0.00428 -0.00143 0.01971 D75 -0.00174 0.00019 0.00334 0.00002 0.00336 0.00162 D76 -3.13622 0.00009 0.00203 0.00055 0.00259 -3.13364 D77 3.13221 0.00028 0.00477 -0.00188 0.00289 3.13510 D78 -0.00595 0.00023 0.00389 -0.00167 0.00221 -0.00374 D79 0.00213 0.00003 0.00108 -0.00057 0.00052 0.00264 D80 -3.13604 -0.00003 0.00020 -0.00036 -0.00017 -3.13620 D81 0.00253 -0.00009 -0.00106 -0.00052 -0.00159 0.00094 D82 -3.13931 -0.00008 -0.00177 0.00072 -0.00106 -3.14036 D83 3.13688 0.00002 0.00024 -0.00103 -0.00080 3.13608 D84 -0.00495 0.00002 -0.00047 0.00021 -0.00027 -0.00522 D85 0.00188 0.00006 -0.00022 0.00284 0.00262 0.00450 D86 -3.12729 0.00007 0.00106 0.00089 0.00195 -3.12533 D87 3.12935 0.00001 -0.00143 0.00224 0.00082 3.13017 D88 0.00018 0.00002 -0.00014 0.00029 0.00015 0.00033 D89 -2.95549 -0.00003 0.00092 -0.00260 -0.00168 -2.95717 D90 0.18887 -0.00006 0.00149 -0.00415 -0.00266 0.18621 D91 0.20076 0.00002 0.00215 -0.00197 0.00019 0.20095 D92 -2.93806 -0.00001 0.00272 -0.00352 -0.00080 -2.93885 D93 -3.14034 -0.00003 -0.00056 -0.00013 -0.00068 -3.14102 D94 -0.00127 0.00008 0.00142 0.00002 0.00145 0.00017 D95 -0.00220 0.00003 0.00034 -0.00034 0.00000 -0.00220 D96 3.13686 0.00014 0.00232 -0.00018 0.00213 3.13900 D97 3.13808 0.00006 0.00057 0.00065 0.00122 3.13930 D98 -0.00096 -0.00006 -0.00143 0.00050 -0.00093 -0.00189 D99 -0.00327 0.00005 0.00126 -0.00056 0.00070 -0.00257 D100 3.14087 -0.00006 -0.00073 -0.00072 -0.00145 3.13942 D101 -3.13058 -0.00002 0.00120 -0.00202 -0.00081 -3.13139 D102 0.02321 0.00001 0.00263 -0.00288 -0.00026 0.02296 D103 0.00825 0.00001 0.00063 -0.00047 0.00016 0.00842 D104 -3.12114 0.00004 0.00206 -0.00133 0.00072 -3.12042 D105 3.13264 0.00002 -0.00148 0.00218 0.00070 3.13333 D106 -0.00476 -0.00000 -0.00208 0.00244 0.00036 -0.00440 D107 -0.00626 -0.00001 -0.00093 0.00067 -0.00026 -0.00652 D108 3.13954 -0.00003 -0.00153 0.00093 -0.00060 3.13894 D109 -0.00465 0.00000 0.00017 -0.00021 -0.00004 -0.00469 D110 -3.14003 0.00002 0.00044 -0.00008 0.00037 -3.13966 D111 3.12491 -0.00003 -0.00125 0.00066 -0.00059 3.12432 D112 -0.01046 -0.00001 -0.00098 0.00079 -0.00019 -0.01065 D113 0.00070 0.00001 0.00042 -0.00019 0.00023 0.00093 D114 -3.13792 -0.00001 0.00000 -0.00032 -0.00031 -3.13823 D115 3.13803 0.00003 0.00101 -0.00044 0.00057 3.13860 D116 -0.00059 0.00000 0.00060 -0.00057 0.00003 -0.00055 D117 -0.00104 -0.00000 -0.00069 0.00069 0.00001 -0.00103 D118 -3.14056 0.00002 -0.00030 0.00095 0.00065 -3.13991 D119 3.13436 -0.00002 -0.00094 0.00054 -0.00040 3.13396 D120 -0.00516 0.00001 -0.00055 0.00080 0.00025 -0.00491 D121 0.00301 -0.00000 0.00039 -0.00049 -0.00010 0.00291 D122 -3.14066 -0.00003 0.00000 -0.00075 -0.00074 -3.14140 D123 -3.14155 0.00002 0.00081 -0.00037 0.00044 -3.14111 D124 -0.00203 -0.00000 0.00042 -0.00063 -0.00020 -0.00223 Item Value Threshold Converged? Maximum Force 0.001688 0.000002 NO RMS Force 0.000408 0.000001 NO Maximum Displacement 0.127264 0.000006 NO RMS Displacement 0.028191 0.000004 NO Predicted change in Energy=-8.863426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756742 -1.648042 2.616670 2 9 0 -3.552224 -1.008695 1.761892 3 9 0 -6.971590 -0.899750 -1.439805 4 8 0 -0.782242 0.263464 -1.226169 5 7 0 -2.121660 1.985997 0.746767 6 7 0 1.554343 -1.068019 0.251556 7 7 0 -1.840185 2.691933 -0.370057 8 7 0 -3.707583 3.487766 0.613846 9 7 0 8.615455 0.952488 -1.716535 10 6 0 -1.499788 -0.222561 -0.114735 11 6 0 -0.874422 -1.588979 0.293087 12 6 0 -1.367659 0.791612 1.049878 13 6 0 -2.978393 -0.421936 -0.464042 14 6 0 -0.800785 -2.544401 -0.899480 15 6 0 0.486549 -1.410738 0.904685 16 6 0 -3.933961 -0.799410 0.480332 17 6 0 -3.436437 -0.214313 -1.766621 18 6 0 2.652510 -0.967914 1.074912 19 6 0 -5.277537 -0.966577 0.184739 20 6 0 -4.774744 -0.370952 -2.115570 21 6 0 -3.242480 2.460834 1.308827 22 6 0 2.406230 -1.244571 2.397313 23 6 0 -5.674745 -0.745096 -1.127378 24 6 0 3.940725 -0.570177 0.494722 25 6 0 -2.819193 3.581838 -0.403622 26 6 0 5.136656 -0.659080 1.224547 27 6 0 3.982617 -0.085963 -0.822447 28 6 0 6.341061 -0.267058 0.662374 29 6 0 5.181317 0.307229 -1.396861 30 6 0 6.367834 0.219513 -0.653936 31 6 0 7.606795 0.622968 -1.238857 32 1 0 -1.533072 -2.014663 1.056488 33 1 0 -0.314810 1.057938 1.168186 34 1 0 -1.742694 0.388087 1.988855 35 1 0 -0.131426 -2.144853 -1.662966 36 1 0 -1.791538 -2.684898 -1.339369 37 1 0 -0.422932 -3.518536 -0.578498 38 1 0 -0.994082 1.213834 -1.300122 39 1 0 -2.711761 0.072377 -2.520506 40 1 0 -5.985594 -1.256314 0.952570 41 1 0 -5.120016 -0.208247 -3.130871 42 1 0 -3.666276 2.040738 2.209844 43 1 0 3.087958 -1.223578 3.236337 44 1 0 -2.884291 4.323012 -1.188110 45 1 0 5.132570 -1.048577 2.237382 46 1 0 3.058110 -0.020261 -1.385767 47 1 0 7.261947 -0.340241 1.231834 48 1 0 5.206295 0.683589 -2.414543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439212 0.000000 3 F 8.760254 4.685595 0.000000 4 O 4.559576 4.268453 6.301329 0.000000 5 N 4.998798 3.470615 6.052310 2.941707 0.000000 6 N 2.562490 5.325566 8.693707 3.068574 4.804711 7 N 5.873666 4.601188 6.354201 2.783816 1.350878 8 N 7.093521 4.643308 5.841364 4.726458 2.188180 9 N 9.343382 12.806175 15.699152 9.435673 11.064432 10 C 3.818966 2.890022 5.670539 1.409389 2.450844 11 C 2.839582 3.108816 6.376003 2.397536 3.813382 12 C 3.594416 2.918971 6.361075 2.408743 1.444628 13 C 4.994533 2.372414 4.138363 2.423570 2.828107 14 C 3.948754 4.124525 6.409030 2.826866 4.997934 15 C 1.749345 4.148268 7.834640 2.992210 4.285499 16 C 5.223678 1.353483 3.595023 3.738339 3.333753 17 C 6.233103 3.618681 3.615791 2.750474 3.589864 18 C 2.536440 6.242782 9.947450 4.313790 5.623698 19 C 6.541499 2.337924 2.348068 4.869429 4.358110 20 C 7.390697 4.115335 2.358478 4.139275 4.559280 21 C 5.881080 3.512669 5.723178 4.160217 1.340752 22 C 1.712226 5.996880 10.138338 5.056693 5.801953 23 C 7.496482 3.594782 1.342883 4.996353 4.857541 24 C 3.975198 7.611984 11.087364 5.095374 6.584077 25 C 7.018627 5.128331 6.196831 3.979618 2.087261 26 C 4.701031 8.712496 12.400254 6.472283 7.740017 27 C 4.967281 8.018982 11.001729 4.794682 6.634580 28 C 6.075443 9.981786 13.492448 7.388471 8.757913 29 C 6.285568 9.379984 12.212772 5.966161 7.794028 30 C 6.757883 10.283592 13.409347 7.173073 8.783733 31 C 8.182041 11.670069 14.659071 8.396746 10.022145 32 H 2.794965 2.363586 6.087034 3.311213 4.055569 33 H 3.250947 3.886426 7.412617 2.565661 2.074511 34 H 3.284381 2.297153 6.384010 3.357733 2.059056 35 H 4.398971 4.972159 6.956143 2.532655 5.179939 36 H 4.818614 3.940493 5.479944 3.118386 5.126227 37 H 3.885804 4.644265 7.105267 3.853843 5.911167 38 H 5.157226 4.567237 6.341716 0.976499 2.461183 39 H 6.432801 4.496001 4.501010 2.331280 3.832132 40 H 6.955702 2.576356 2.612046 5.842218 5.048259 41 H 8.345270 5.199790 2.601194 4.760954 5.370375 42 H 5.773707 3.084268 5.735113 4.825199 2.128245 43 H 2.449229 6.805305 11.098004 6.091281 6.606017 44 H 7.961593 6.129905 6.636762 4.571650 3.128417 45 H 4.432954 8.697892 12.651267 6.978727 8.003401 46 H 4.895453 7.387914 10.068333 3.854125 5.950025 47 H 6.778333 10.847768 14.492904 8.432983 9.679812 48 H 7.109720 9.849776 12.319008 6.119748 8.086352 6 7 8 9 10 6 N 0.000000 7 N 5.103573 0.000000 8 N 6.969526 2.255791 0.000000 9 N 7.603627 10.684525 12.795139 0.000000 10 C 3.190092 2.945392 4.378552 10.308475 0.000000 11 C 2.484356 4.438318 5.822631 10.027732 1.557081 12 C 3.554383 2.418825 3.596473 10.360574 1.549944 13 C 4.634134 3.316705 4.120599 11.742023 1.532331 14 C 3.008523 5.364684 6.864887 10.077767 2.548602 15 C 1.297774 4.885751 6.455283 8.861983 2.529134 16 C 5.499633 4.158910 4.295224 12.860141 2.571392 17 C 5.450663 3.597871 4.409710 12.108346 2.545467 18 C 1.376193 5.972163 7.779232 6.858341 4.383195 19 C 6.832960 5.050533 4.742369 14.153194 3.861947 20 C 6.793124 4.586907 4.845436 13.461358 3.840664 21 C 6.048151 2.199657 1.324352 12.330391 3.502015 22 C 2.315417 6.417666 7.934386 7.765648 4.755194 23 C 7.366509 5.204859 4.981838 14.402734 4.327673 24 C 2.449857 6.693887 8.658967 5.390851 5.485568 25 C 6.417027 1.323448 1.354005 11.806287 4.037045 26 C 3.734556 7.902427 9.787229 4.832097 6.784291 27 C 2.830977 6.467332 8.600794 4.831249 5.529583 28 C 4.870625 8.760955 10.727363 3.509896 7.879391 29 C 4.214680 7.486162 9.652528 3.508826 6.823612 30 C 5.064322 8.577006 10.667839 2.591943 7.898459 31 C 6.458556 9.709833 11.817560 1.163682 9.214577 32 H 3.328090 4.927616 5.933056 10.930977 2.141145 33 H 2.975506 2.713467 4.209783 9.385221 2.165580 34 H 4.001113 3.298738 3.919113 11.015431 2.203856 35 H 2.768895 5.290176 7.049764 9.279241 2.822170 36 H 4.042308 5.463720 6.751893 11.030790 2.765493 37 H 3.256323 6.373537 7.829361 10.147789 3.498307 38 H 3.756198 1.940537 4.024565 9.622105 1.929796 39 H 5.213873 3.499450 4.741383 11.389767 2.709908 40 H 7.574796 5.875578 5.273554 15.006452 4.725489 41 H 7.531738 5.175947 5.447788 13.856797 4.712041 42 H 6.383895 3.227159 2.154718 12.939925 3.901264 43 H 3.359330 7.254233 8.674884 7.734303 5.768807 44 H 7.130029 2.102329 2.149998 11.995159 4.871469 45 H 4.092382 8.331234 10.067899 5.636330 7.085403 46 H 2.457629 5.690427 7.879043 5.651525 4.736126 47 H 5.836724 9.726712 11.634695 3.492279 8.865387 48 H 4.849017 7.606987 9.823023 3.490257 7.147152 11 12 13 14 15 11 C 0.000000 12 C 2.546218 0.000000 13 C 2.522286 2.521729 0.000000 14 C 1.529859 3.905166 3.071879 0.000000 15 C 1.502686 2.882622 3.854474 2.489464 0.000000 16 C 3.165321 3.072725 1.395507 3.842612 4.482712 17 C 3.563148 3.636536 1.396290 3.623245 4.894602 18 C 3.665546 4.388430 5.862895 4.278876 2.217308 19 C 4.448207 4.373425 2.450227 4.868919 5.825830 20 C 4.743177 4.793730 2.440701 4.689895 6.155023 21 C 4.800043 2.523551 3.394580 5.990899 5.390553 22 C 3.912680 4.494870 6.152906 4.779471 2.437360 23 C 5.076708 5.064870 2.795490 5.200474 6.521803 24 C 4.925876 5.508321 6.986802 5.321961 3.578539 25 C 5.568203 3.464820 4.007394 6.469208 6.129063 26 C 6.153486 6.666417 8.292260 6.581726 4.721312 27 C 5.205219 5.735956 6.978323 5.378735 4.118313 28 C 7.344866 7.790719 9.388558 7.657130 5.970095 29 C 6.566849 7.007870 8.245162 6.645654 5.503578 30 C 7.524479 7.941545 9.370138 7.686912 6.298931 31 C 8.897786 9.263237 10.664819 8.990817 7.708997 32 H 1.094444 2.811154 2.633960 2.154687 2.113443 33 H 2.843437 1.092436 3.456714 4.181896 2.608825 34 H 2.745599 1.088651 2.863528 4.222458 3.062796 35 H 2.164990 4.184569 3.537101 1.091142 2.741104 36 H 2.169574 4.239610 2.701077 1.093084 3.442229 37 H 2.164877 4.703349 4.016518 1.093043 2.733094 38 H 3.226204 2.416677 2.704120 3.784470 3.733875 39 H 3.748629 3.882209 2.131779 3.623131 4.915359 40 H 5.164268 5.052603 3.427278 5.654335 6.474163 41 H 5.626275 5.706011 3.426980 5.393745 7.011795 42 H 4.964197 2.861727 3.699678 6.237181 5.555365 43 H 4.949414 5.356689 7.150948 5.828540 3.498422 44 H 6.417566 4.447420 4.800798 7.182316 6.972678 45 H 6.336898 6.859259 8.571936 6.876197 4.846932 46 H 4.554584 5.116535 6.119664 4.636683 3.713829 47 H 8.284992 8.705417 10.380136 8.626034 6.867241 48 H 7.033559 7.431739 8.486210 6.985724 6.138361 16 17 18 19 20 16 C 0.000000 17 C 2.374588 0.000000 18 C 6.615400 6.761472 0.000000 19 C 1.385828 2.786281 7.979854 0.000000 20 C 2.762101 1.391894 8.105532 2.428784 0.000000 21 C 3.434202 4.080737 6.823631 4.141519 4.700355 22 C 6.638600 7.248209 1.373294 8.000815 8.526179 23 C 2.370235 2.387549 8.616433 1.388697 1.387988 24 C 7.878035 7.724172 1.467758 9.231987 9.100150 25 C 4.606454 4.080383 7.268139 5.203624 4.730697 26 C 9.102177 9.090809 2.507737 10.470490 10.463042 27 C 8.054716 7.479993 2.479313 9.356301 8.856905 28 C 10.290414 10.074834 3.777141 11.649433 11.458137 29 C 9.372128 8.641435 3.759058 10.654185 10.004980 30 C 10.414017 9.876741 4.266443 11.735624 11.253537 31 C 11.754480 11.087495 5.694679 13.059835 12.452269 32 H 2.751920 3.851494 4.314525 3.984903 4.824125 33 H 4.125668 4.469482 3.594129 5.449265 5.719772 34 H 2.913321 4.163562 4.689547 4.193455 5.159048 35 H 4.567627 3.828945 4.078169 5.593283 4.991190 36 H 3.384723 2.998671 5.341006 4.174652 3.854394 37 H 4.565314 4.627174 4.324093 5.537348 5.586426 38 H 3.983222 2.867459 4.868105 5.030606 4.179702 39 H 3.355416 1.084291 6.540997 3.870527 2.148584 40 H 2.154291 3.870139 8.643784 1.083908 3.415188 41 H 3.846686 2.166946 8.870055 3.404872 1.084676 42 H 3.336062 4.577157 7.089931 3.967513 5.074856 43 H 7.555318 8.283474 2.219626 8.908413 9.549449 44 H 5.488598 4.607261 7.985696 5.965911 5.144637 45 H 9.238576 9.495047 2.740171 10.610862 10.842612 46 H 7.278630 6.508598 2.667864 8.534930 7.874593 47 H 11.230491 11.111345 4.654622 12.598705 12.493518 48 H 9.701745 8.713371 4.628777 10.926576 10.041045 21 22 23 24 25 21 C 0.000000 22 C 6.842715 0.000000 23 C 4.704147 8.830350 0.000000 24 C 7.838892 2.535613 9.752901 0.000000 25 C 2.090048 7.644901 5.234536 7.983905 0.000000 26 C 8.941526 3.028763 11.064598 1.403851 9.161432 27 C 7.951763 3.767522 9.684632 1.403978 7.739044 28 C 9.985167 4.410039 12.157769 2.425202 9.993028 29 C 9.105993 4.950247 10.910275 2.426313 8.701594 30 C 10.061516 5.210372 12.090424 2.798908 9.786182 31 C 11.294919 6.614780 13.352278 4.227169 10.869855 32 H 4.797481 4.231898 4.851240 5.688987 5.925104 33 H 3.249485 3.770458 6.103233 4.605854 3.887491 34 H 2.647277 4.477274 5.143543 5.954154 4.133139 35 H 6.302584 4.871968 5.742348 4.870076 6.450196 36 H 5.966299 5.801602 4.345926 6.379245 6.419009 37 H 6.874934 4.693669 5.964460 5.374581 7.495863 38 H 3.662910 5.592576 5.076993 5.545853 3.121247 39 H 4.544247 7.218942 3.374662 7.332124 4.099885 40 H 4.633443 8.515289 2.164291 9.960533 5.939114 41 H 5.509996 9.395700 2.147072 9.765907 5.205422 42 H 1.080702 6.906788 4.788724 8.223441 3.150039 43 H 7.573945 1.081275 9.800813 2.944588 8.440128 44 H 3.135394 8.476016 5.785848 8.564815 1.081201 45 H 9.127959 2.738050 11.323064 2.164769 9.573201 46 H 7.287942 4.029339 8.766694 2.148873 6.962932 47 H 10.871749 5.074854 13.156283 3.409797 10.940146 48 H 9.402334 5.891700 11.049660 3.411367 8.766533 26 27 28 29 30 26 C 0.000000 27 C 2.418770 0.000000 28 C 1.385753 2.792803 0.000000 29 C 2.794195 1.386157 2.432131 0.000000 30 C 2.411727 2.410596 1.403617 1.402660 0.000000 31 C 3.716664 3.716267 2.451308 2.451040 1.428262 32 H 6.808166 6.137843 8.075359 7.516191 8.386979 33 H 5.715750 4.872269 6.805298 6.111500 6.977164 34 H 7.000441 6.395884 8.218021 7.707887 8.531907 35 H 6.188532 4.676628 7.129264 5.857367 6.989188 36 H 7.660122 6.353152 8.717344 7.587940 8.687967 37 H 6.506648 5.590253 7.606804 6.834749 7.751981 38 H 6.889681 5.165770 7.736198 6.242343 7.456812 39 H 8.726860 6.908196 9.602059 7.976115 9.270641 40 H 11.141593 10.192431 12.369692 11.518003 12.544566 41 H 11.152230 9.391576 12.072633 10.458965 11.759630 42 H 9.260207 8.498424 10.385922 9.710472 10.592520 43 H 2.926281 4.309096 4.257100 5.309618 5.289076 44 H 9.745652 8.168672 10.469009 9.012442 10.135377 45 H 1.085154 3.407575 2.133512 3.879215 3.390229 46 H 3.397378 1.084601 3.877313 2.148343 3.398138 47 H 2.149087 3.877980 1.085205 3.414421 2.160761 48 H 3.879508 2.150434 3.414505 1.085333 2.159694 31 32 33 34 35 31 C 0.000000 32 H 9.785851 0.000000 33 H 8.290650 3.307192 0.000000 34 H 9.893747 2.585818 1.777934 0.000000 35 H 8.229262 3.062188 4.278659 4.727342 0.000000 36 H 9.963972 2.501229 4.741031 4.530198 1.775482 37 H 9.058953 2.483390 4.899664 4.857445 1.774276 38 H 8.621366 4.033276 2.564812 3.472700 3.486633 39 H 10.412414 4.305802 4.508121 4.623105 3.508505 40 H 13.895578 4.517836 6.128626 4.666920 6.473161 41 H 12.893500 5.802007 6.570778 6.162265 5.548983 42 H 11.873742 4.725152 3.644623 2.545635 6.709172 43 H 6.622461 5.170250 4.589270 5.242984 5.934337 44 H 11.124558 6.857852 4.776512 5.184590 7.045355 45 H 4.582586 6.838027 5.937553 7.028159 6.642604 46 H 4.596287 5.569669 4.365980 5.882392 3.842378 47 H 2.674136 8.954708 7.704946 9.065710 8.142386 48 H 2.673632 8.046595 6.592320 8.231991 6.087382 36 37 38 39 40 36 H 0.000000 37 H 1.773968 0.000000 38 H 3.979647 4.821025 0.000000 39 H 3.137588 4.680256 2.396390 0.000000 40 H 4.988381 6.197180 6.007616 4.954358 0.000000 41 H 4.519076 6.287704 4.732577 2.500197 4.303739 42 H 6.200257 7.014247 4.488235 5.211695 4.222621 43 H 6.847045 5.669757 6.571415 8.273904 9.356603 44 H 7.094208 8.241346 3.640387 4.457908 6.732716 45 H 7.963288 6.700259 7.427537 9.242703 11.194082 46 H 5.533672 5.000727 4.236814 5.881125 9.422539 47 H 9.699179 8.510947 8.774278 10.664200 13.282113 48 H 7.840432 7.260655 6.322007 7.942318 11.847323 41 42 43 44 45 41 H 0.000000 42 H 5.974491 0.000000 43 H 10.437580 7.571600 0.000000 44 H 5.413418 4.167297 9.274058 0.000000 45 H 11.603440 9.325466 2.282318 10.240020 0.000000 46 H 8.364358 7.898956 4.776265 7.363099 4.299770 47 H 13.128732 11.227271 4.713863 11.425769 2.459088 48 H 10.389475 10.096996 6.329067 8.955843 4.964498 46 47 48 46 H 0.000000 47 H 4.962505 0.000000 48 H 2.483643 4.309292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874836 0.0628793 0.0601271 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3576611639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3034015860 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.001091 -0.003912 0.001563 Rot= 1.000000 0.000091 -0.000045 -0.000113 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3340 1627. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2264 83. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26214615 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000206749 0.000031793 0.000004432 2 9 0.000237248 -0.000026077 0.000083805 3 9 0.000169532 0.000016483 0.000076092 4 8 0.000076499 -0.000455899 0.000219799 5 7 -0.000069756 -0.000329884 -0.000035720 6 7 0.000020585 -0.000034450 0.000266686 7 7 -0.000052420 0.000217583 0.000265298 8 7 0.000261377 -0.000248322 -0.000131039 9 7 -0.000308996 -0.000121193 0.000197816 10 6 0.000030369 -0.000131955 -0.000078828 11 6 0.000052331 0.000303432 -0.000341897 12 6 -0.000091927 0.000165780 -0.000201043 13 6 0.000083251 0.000021200 -0.000184777 14 6 -0.000020310 0.000126012 -0.000030435 15 6 0.000373009 -0.000290093 -0.000026647 16 6 0.000047096 0.000079016 -0.000034102 17 6 0.000125973 -0.000064875 0.000194986 18 6 -0.000133080 0.000234603 -0.000200911 19 6 0.000004925 0.000026032 -0.000138222 20 6 -0.000079866 -0.000076869 0.000136613 21 6 0.000173976 0.000522556 -0.000152554 22 6 0.000109396 -0.000123369 0.000016889 23 6 -0.000216748 0.000007359 -0.000156917 24 6 0.000114037 0.000013652 -0.000135671 25 6 -0.000403843 0.000005759 0.000142058 26 6 -0.000143213 0.000133686 -0.000308802 27 6 -0.000121433 -0.000127891 0.000283358 28 6 -0.000304910 0.000041344 -0.000258556 29 6 0.000177553 -0.000115770 0.000415154 30 6 0.000037963 -0.000028211 0.000087601 31 6 0.000547989 0.000217308 -0.000353920 32 1 -0.000117679 -0.000098552 0.000173193 33 1 0.000018096 -0.000045652 -0.000040520 34 1 -0.000175632 -0.000109197 0.000027959 35 1 -0.000050935 0.000052388 0.000160690 36 1 -0.000147716 0.000052920 -0.000027913 37 1 0.000010672 -0.000039308 0.000012959 38 1 0.000045146 0.000216643 -0.000036941 39 1 0.000106473 -0.000018774 0.000046825 40 1 0.000017765 0.000011463 -0.000043869 41 1 -0.000016840 -0.000000335 0.000071446 42 1 -0.000085605 0.000018201 0.000027326 43 1 -0.000024696 0.000020791 -0.000067488 44 1 -0.000025952 0.000027349 0.000027212 45 1 -0.000042381 -0.000065295 0.000077679 46 1 -0.000159195 -0.000062555 0.000049863 47 1 0.000068906 0.000046962 -0.000104202 48 1 0.000089716 0.000004216 0.000025236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547989 RMS 0.000164601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500545 RMS 0.000139228 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.47D-05 DEPred=-8.86D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 5.0454D-01 2.9335D-01 Trust test= 8.43D-01 RLast= 9.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00330 0.00388 0.00674 0.00745 Eigenvalues --- 0.01071 0.01189 0.01280 0.01444 0.01678 Eigenvalues --- 0.01694 0.01707 0.01763 0.01792 0.01801 Eigenvalues --- 0.01983 0.02054 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02165 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02374 0.02442 Eigenvalues --- 0.02500 0.02565 0.02585 0.03934 0.04658 Eigenvalues --- 0.04831 0.05408 0.05524 0.05638 0.05679 Eigenvalues --- 0.05947 0.06383 0.07111 0.09117 0.12555 Eigenvalues --- 0.14648 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16103 0.16851 Eigenvalues --- 0.17022 0.18365 0.20059 0.21874 0.22122 Eigenvalues --- 0.22391 0.22628 0.23310 0.23635 0.23917 Eigenvalues --- 0.24075 0.24143 0.24660 0.24757 0.24885 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25149 Eigenvalues --- 0.25862 0.26816 0.27860 0.29288 0.29295 Eigenvalues --- 0.29537 0.31938 0.32765 0.33164 0.34312 Eigenvalues --- 0.34446 0.34464 0.34499 0.34794 0.35250 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35496 0.35550 0.35880 0.35886 0.35941 Eigenvalues --- 0.36028 0.39156 0.41063 0.41527 0.42261 Eigenvalues --- 0.42855 0.42981 0.43972 0.45293 0.45515 Eigenvalues --- 0.46500 0.46633 0.47088 0.47374 0.47586 Eigenvalues --- 0.47722 0.47918 0.48031 0.49236 0.51787 Eigenvalues --- 0.52536 0.52819 0.55084 0.56272 0.59110 Eigenvalues --- 0.61271 0.64953 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.27007952D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36945 0.36726 0.22892 0.03437 Iteration 1 RMS(Cart)= 0.02029600 RMS(Int)= 0.00003849 Iteration 2 RMS(Cart)= 0.00012889 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30578 -0.00006 0.00100 -0.00118 -0.00018 3.30560 R2 3.23564 0.00019 0.00074 -0.00034 0.00040 3.23604 R3 2.55771 0.00015 0.00075 -0.00054 0.00021 2.55792 R4 2.53768 -0.00018 -0.00099 0.00079 -0.00020 2.53748 R5 2.66336 -0.00016 -0.00066 0.00026 -0.00041 2.66295 R6 1.84531 0.00020 -0.00001 0.00019 0.00017 1.84549 R7 2.55279 -0.00000 0.00066 -0.00099 -0.00033 2.55246 R8 2.72995 0.00026 -0.00062 0.00100 0.00037 2.73032 R9 2.53365 0.00008 0.00024 0.00002 0.00026 2.53391 R10 2.45244 -0.00025 -0.00071 0.00042 -0.00029 2.45215 R11 2.60063 -0.00033 0.00013 -0.00077 -0.00064 2.59999 R12 2.50095 0.00012 -0.00010 0.00032 0.00023 2.50118 R13 2.50266 -0.00027 -0.00024 -0.00036 -0.00060 2.50206 R14 2.55870 -0.00043 0.00002 -0.00065 -0.00063 2.55807 R15 2.19904 -0.00038 -0.00012 -0.00011 -0.00023 2.19881 R16 2.94246 -0.00024 0.00131 -0.00236 -0.00105 2.94141 R17 2.92897 0.00004 0.00001 0.00007 0.00008 2.92905 R18 2.89569 -0.00047 -0.00029 -0.00062 -0.00091 2.89478 R19 2.89101 -0.00022 0.00024 -0.00081 -0.00058 2.89044 R20 2.83967 0.00006 0.00017 -0.00021 -0.00004 2.83962 R21 2.06820 0.00023 0.00016 0.00039 0.00055 2.06875 R22 2.06441 0.00000 0.00000 0.00004 0.00004 2.06445 R23 2.05725 0.00012 0.00004 0.00015 0.00019 2.05744 R24 2.63713 -0.00027 -0.00062 0.00040 -0.00022 2.63690 R25 2.63861 -0.00035 0.00024 -0.00088 -0.00064 2.63797 R26 2.06196 -0.00013 -0.00021 0.00003 -0.00018 2.06178 R27 2.06563 0.00014 0.00005 0.00020 0.00025 2.06588 R28 2.06555 0.00004 -0.00004 0.00015 0.00011 2.06566 R29 2.61883 0.00004 -0.00025 0.00034 0.00009 2.61892 R30 2.63030 0.00009 -0.00022 0.00035 0.00013 2.63043 R31 2.04901 0.00003 0.00004 0.00005 0.00009 2.04910 R32 2.59515 0.00005 -0.00027 0.00042 0.00015 2.59530 R33 2.77366 -0.00006 0.00023 -0.00042 -0.00019 2.77347 R34 2.62426 -0.00004 0.00040 -0.00054 -0.00015 2.62411 R35 2.04829 -0.00005 0.00004 -0.00016 -0.00011 2.04818 R36 2.62292 -0.00010 0.00032 -0.00054 -0.00022 2.62270 R37 2.04974 -0.00006 0.00011 -0.00026 -0.00015 2.04959 R38 2.04223 0.00005 0.00017 -0.00013 0.00004 2.04227 R39 2.04331 -0.00007 0.00008 -0.00026 -0.00017 2.04314 R40 2.65289 -0.00026 -0.00024 -0.00019 -0.00043 2.65246 R41 2.65313 -0.00044 0.00047 -0.00135 -0.00088 2.65225 R42 2.04317 0.00000 0.00016 -0.00024 -0.00008 2.04310 R43 2.61869 0.00007 -0.00021 0.00037 0.00016 2.61886 R44 2.05064 0.00010 0.00015 0.00004 0.00019 2.05084 R45 2.61946 0.00020 -0.00029 0.00067 0.00038 2.61984 R46 2.04960 0.00010 -0.00006 0.00033 0.00026 2.04986 R47 2.65245 -0.00031 0.00018 -0.00079 -0.00061 2.65184 R48 2.05074 0.00000 0.00010 -0.00011 -0.00001 2.05073 R49 2.65064 -0.00022 -0.00001 -0.00037 -0.00038 2.65026 R50 2.05098 -0.00002 0.00017 -0.00025 -0.00008 2.05090 R51 2.69902 0.00030 0.00002 0.00057 0.00059 2.69961 A1 1.56225 -0.00013 -0.00008 -0.00031 -0.00038 1.56187 A2 1.85969 0.00013 0.00173 -0.00186 -0.00013 1.85957 A3 2.09067 0.00037 0.00027 0.00034 0.00061 2.09127 A4 1.91313 -0.00031 -0.00040 -0.00011 -0.00051 1.91263 A5 2.26682 -0.00005 0.00037 -0.00029 0.00008 2.26690 A6 1.95484 0.00014 0.00080 -0.00067 0.00013 1.95497 A7 1.79079 0.00011 0.00156 -0.00198 -0.00041 1.79037 A8 1.79034 0.00007 0.00233 -0.00328 -0.00094 1.78940 A9 1.88041 -0.00023 0.00136 -0.00262 -0.00126 1.87915 A10 1.90022 0.00008 0.00109 -0.00068 0.00042 1.90063 A11 1.93518 0.00021 0.00023 0.00012 0.00035 1.93553 A12 1.92109 0.00035 0.00016 0.00107 0.00123 1.92232 A13 1.91035 -0.00018 -0.00204 0.00099 -0.00105 1.90930 A14 1.91631 -0.00022 -0.00075 0.00106 0.00031 1.91662 A15 1.94250 -0.00037 -0.00034 -0.00135 -0.00169 1.94082 A16 1.94578 0.00023 0.00086 -0.00061 0.00025 1.94603 A17 1.85700 0.00008 -0.00057 0.00108 0.00050 1.85750 A18 1.92597 0.00006 0.00043 -0.00063 -0.00021 1.92576 A19 1.90689 0.00005 -0.00033 0.00062 0.00029 1.90718 A20 1.88315 -0.00004 -0.00010 0.00106 0.00096 1.88411 A21 1.91647 0.00050 0.00051 0.00078 0.00129 1.91777 A22 1.90094 -0.00002 0.00021 0.00050 0.00070 1.90165 A23 1.88349 -0.00024 -0.00007 -0.00080 -0.00087 1.88262 A24 1.89975 -0.00016 -0.00030 -0.00022 -0.00052 1.89923 A25 1.95647 -0.00020 -0.00054 -0.00030 -0.00084 1.95563 A26 1.90601 0.00013 0.00021 0.00007 0.00028 1.90629 A27 2.14322 -0.00034 -0.00043 0.00025 -0.00018 2.14303 A28 2.10581 0.00018 0.00026 -0.00033 -0.00007 2.10574 A29 2.03410 0.00016 0.00017 0.00010 0.00027 2.03437 A30 1.92441 -0.00017 -0.00091 -0.00002 -0.00093 1.92348 A31 1.92874 -0.00008 0.00005 -0.00033 -0.00029 1.92845 A32 1.92229 0.00005 0.00008 0.00030 0.00038 1.92267 A33 1.89811 0.00010 0.00032 -0.00009 0.00023 1.89834 A34 1.89627 0.00006 0.00034 -0.00012 0.00022 1.89649 A35 1.89331 0.00004 0.00015 0.00027 0.00042 1.89373 A36 1.98369 0.00006 -0.00050 0.00080 0.00031 1.98400 A37 2.12012 0.00019 0.00061 -0.00021 0.00040 2.12052 A38 2.17935 -0.00025 -0.00012 -0.00061 -0.00074 2.17862 A39 2.08227 -0.00022 -0.00060 0.00037 -0.00022 2.08205 A40 2.04514 0.00028 0.00048 -0.00005 0.00044 2.04558 A41 2.15574 -0.00006 0.00011 -0.00032 -0.00021 2.15554 A42 2.13241 -0.00008 -0.00022 0.00006 -0.00017 2.13225 A43 2.05860 -0.00007 -0.00105 0.00062 -0.00042 2.05818 A44 2.09215 0.00015 0.00127 -0.00068 0.00059 2.09274 A45 2.00243 -0.00006 -0.00023 0.00008 -0.00015 2.00228 A46 2.07553 -0.00019 0.00010 -0.00086 -0.00076 2.07478 A47 2.20512 0.00025 0.00015 0.00077 0.00091 2.20603 A48 2.04835 0.00002 0.00011 0.00002 0.00013 2.04848 A49 2.11119 0.00001 0.00020 -0.00017 0.00004 2.11123 A50 2.12364 -0.00003 -0.00032 0.00015 -0.00017 2.12347 A51 2.06611 0.00004 0.00024 -0.00006 0.00019 2.06629 A52 2.12216 0.00001 0.00035 -0.00029 0.00006 2.12222 A53 2.09492 -0.00006 -0.00060 0.00034 -0.00025 2.09467 A54 1.92646 0.00019 -0.00111 0.00208 0.00097 1.92743 A55 2.14083 -0.00001 0.00002 0.00001 0.00003 2.14086 A56 2.21583 -0.00017 0.00111 -0.00209 -0.00097 2.21486 A57 1.92154 -0.00002 0.00001 0.00010 0.00011 1.92165 A58 2.10895 0.00004 0.00061 -0.00062 -0.00001 2.10894 A59 2.25264 -0.00002 -0.00064 0.00052 -0.00011 2.25252 A60 2.06881 0.00000 0.00020 -0.00022 -0.00002 2.06879 A61 2.08472 0.00008 0.00022 0.00002 0.00024 2.08496 A62 2.12966 -0.00008 -0.00042 0.00020 -0.00023 2.12943 A63 2.12354 0.00025 -0.00034 0.00132 0.00098 2.12452 A64 2.08346 -0.00018 0.00002 -0.00070 -0.00069 2.08277 A65 2.07619 -0.00007 0.00032 -0.00061 -0.00029 2.07590 A66 2.00378 -0.00005 -0.00234 0.00328 0.00094 2.00473 A67 2.12220 0.00006 0.00111 -0.00135 -0.00024 2.12197 A68 2.15718 -0.00002 0.00122 -0.00193 -0.00071 2.15647 A69 2.10783 0.00006 -0.00017 0.00037 0.00020 2.10804 A70 2.09989 -0.00008 -0.00022 -0.00009 -0.00031 2.09958 A71 2.07539 0.00002 0.00039 -0.00029 0.00010 2.07550 A72 2.10878 -0.00005 -0.00038 0.00021 -0.00017 2.10860 A73 2.07456 -0.00012 -0.00038 -0.00027 -0.00065 2.07391 A74 2.09984 0.00017 0.00076 0.00007 0.00083 2.10067 A75 2.08874 0.00014 0.00008 0.00038 0.00047 2.08921 A76 2.10084 0.00006 0.00025 0.00020 0.00045 2.10129 A77 2.09359 -0.00021 -0.00033 -0.00059 -0.00092 2.09267 A78 2.08781 0.00022 0.00022 0.00059 0.00080 2.08861 A79 2.10230 -0.00002 0.00014 -0.00007 0.00007 2.10237 A80 2.09308 -0.00020 -0.00035 -0.00052 -0.00087 2.09221 A81 2.09700 -0.00030 -0.00008 -0.00094 -0.00101 2.09599 A82 2.09270 0.00014 -0.00012 0.00057 0.00045 2.09315 A83 2.09349 0.00016 0.00020 0.00036 0.00056 2.09405 A84 3.14289 -0.00011 -0.00118 -0.00200 -0.00318 3.13971 A85 3.14108 0.00000 0.00003 -0.00002 0.00001 3.14109 D1 0.00582 -0.00002 -0.00076 -0.00042 -0.00118 0.00464 D2 -3.12876 0.00005 0.00043 0.00223 0.00266 -3.12610 D3 -0.00555 0.00004 0.00163 -0.00048 0.00115 -0.00440 D4 3.12541 -0.00001 0.00069 -0.00083 -0.00015 3.12526 D5 -2.84920 -0.00016 -0.00052 0.00076 0.00024 -2.84896 D6 -0.76615 0.00018 0.00106 0.00017 0.00122 -0.76493 D7 1.34388 0.00008 0.00099 0.00111 0.00210 1.34598 D8 3.00389 -0.00008 -0.00093 -0.00025 -0.00118 3.00271 D9 0.01565 -0.00012 -0.00243 0.00015 -0.00227 0.01338 D10 -1.01644 -0.00006 -0.00498 0.00611 0.00113 -1.01531 D11 1.06230 0.00003 -0.00491 0.00660 0.00169 1.06398 D12 3.12950 0.00004 -0.00459 0.00651 0.00191 3.13141 D13 1.93653 -0.00001 -0.00322 0.00565 0.00243 1.93896 D14 -2.26792 0.00007 -0.00315 0.00614 0.00299 -2.26493 D15 -0.20072 0.00008 -0.00283 0.00605 0.00322 -0.19750 D16 -0.02315 0.00013 0.00256 -0.00025 0.00232 -0.02084 D17 3.12938 0.00004 0.00042 -0.00018 0.00024 3.12962 D18 -2.99112 0.00003 0.00089 0.00013 0.00103 -2.99009 D19 0.16142 -0.00006 -0.00125 0.00020 -0.00105 0.16037 D20 -0.00430 -0.00000 -0.00035 0.00120 0.00085 -0.00345 D21 3.13000 -0.00008 -0.00158 -0.00155 -0.00313 3.12687 D22 -0.00014 0.00004 0.00168 -0.00162 0.00006 -0.00007 D23 -3.12708 0.00001 0.00065 -0.00089 -0.00024 -3.12732 D24 -0.00354 0.00008 0.00161 -0.00007 0.00155 -0.00199 D25 3.13191 0.00002 0.00059 -0.00037 0.00022 3.13213 D26 0.01936 -0.00007 -0.00142 0.00015 -0.00127 0.01810 D27 -3.13376 0.00002 0.00082 0.00011 0.00093 -3.13283 D28 -0.00973 -0.00001 -0.00017 -0.00005 -0.00022 -0.00995 D29 3.13815 0.00005 0.00087 0.00027 0.00113 3.13928 D30 -0.92434 -0.00005 -0.01314 -0.00060 -0.01374 -0.93808 D31 1.23428 -0.00007 -0.01221 -0.00285 -0.01506 1.21922 D32 -3.00002 0.00004 -0.01221 -0.00125 -0.01347 -3.01349 D33 -2.99406 -0.00021 -0.01535 0.00116 -0.01419 -3.00825 D34 -0.83544 -0.00023 -0.01442 -0.00109 -0.01551 -0.85095 D35 1.21344 -0.00012 -0.01442 0.00050 -0.01392 1.19953 D36 1.18143 -0.00004 -0.01323 -0.00144 -0.01468 1.16675 D37 -2.94313 -0.00006 -0.01230 -0.00370 -0.01600 -2.95913 D38 -0.89425 0.00005 -0.01230 -0.00210 -0.01440 -0.90865 D39 1.23369 0.00021 0.00284 0.00744 0.01027 1.24396 D40 -0.84578 0.00004 0.00246 0.00650 0.00896 -0.83682 D41 -2.95613 0.00011 0.00274 0.00676 0.00950 -2.94663 D42 -2.99198 0.00018 0.00523 0.00448 0.00971 -2.98227 D43 1.21173 0.00001 0.00485 0.00355 0.00840 1.22013 D44 -0.89862 0.00008 0.00513 0.00381 0.00894 -0.88968 D45 -0.88787 0.00004 0.00232 0.00706 0.00938 -0.87849 D46 -2.96734 -0.00013 0.00195 0.00612 0.00807 -2.95927 D47 1.20549 -0.00006 0.00223 0.00638 0.00861 1.21410 D48 -3.05590 -0.00011 0.00157 -0.00517 -0.00360 -3.05950 D49 0.07319 -0.00009 0.00209 -0.00378 -0.00169 0.07150 D50 1.15518 0.00016 0.00103 -0.00264 -0.00161 1.15357 D51 -1.99892 0.00018 0.00156 -0.00125 0.00031 -1.99861 D52 -0.95541 -0.00002 0.00259 -0.00525 -0.00266 -0.95807 D53 2.17367 0.00000 0.00312 -0.00386 -0.00074 2.17293 D54 1.11595 0.00005 0.00360 -0.00335 0.00025 1.11620 D55 -0.98304 0.00009 0.00377 -0.00301 0.00075 -0.98228 D56 -3.07468 0.00006 0.00350 -0.00333 0.00017 -3.07451 D57 -1.05391 -0.00002 0.00243 -0.00115 0.00128 -1.05262 D58 3.13029 0.00002 0.00259 -0.00081 0.00179 3.13208 D59 1.03865 -0.00002 0.00233 -0.00112 0.00121 1.03986 D60 -3.12166 -0.00004 0.00250 -0.00245 0.00005 -3.12161 D61 1.06254 -0.00000 0.00266 -0.00210 0.00055 1.06309 D62 -1.02910 -0.00004 0.00239 -0.00242 -0.00003 -1.02913 D63 1.88619 0.00013 0.00286 -0.00379 -0.00092 1.88527 D64 -1.24758 0.00021 0.00420 -0.00083 0.00336 -1.24421 D65 -2.22903 -0.00014 0.00335 -0.00642 -0.00307 -2.23210 D66 0.92039 -0.00006 0.00468 -0.00347 0.00121 0.92160 D67 -0.14682 -0.00007 0.00314 -0.00539 -0.00225 -0.14907 D68 3.00260 0.00001 0.00447 -0.00244 0.00203 3.00464 D69 -0.00621 -0.00002 0.00055 -0.00113 -0.00059 -0.00680 D70 3.12607 0.00000 0.00088 -0.00029 0.00059 3.12666 D71 -3.13578 -0.00004 0.00004 -0.00246 -0.00242 -3.13820 D72 -0.00350 -0.00002 0.00037 -0.00162 -0.00125 -0.00474 D73 -3.12822 -0.00000 -0.00119 0.00077 -0.00042 -3.12864 D74 0.01971 0.00001 -0.00162 0.00117 -0.00045 0.01926 D75 0.00162 0.00002 -0.00070 0.00208 0.00137 0.00300 D76 -3.13364 0.00002 -0.00113 0.00247 0.00134 -3.13229 D77 3.13510 0.00002 0.00049 0.00092 0.00140 3.13651 D78 -0.00374 0.00002 0.00045 0.00067 0.00112 -0.00262 D79 0.00264 0.00000 0.00016 0.00009 0.00025 0.00289 D80 -3.13620 -0.00000 0.00012 -0.00015 -0.00003 -3.13623 D81 0.00094 -0.00000 0.00049 -0.00101 -0.00052 0.00042 D82 -3.14036 -0.00001 -0.00009 -0.00047 -0.00057 -3.14093 D83 3.13608 -0.00001 0.00092 -0.00141 -0.00049 3.13559 D84 -0.00522 -0.00002 0.00033 -0.00087 -0.00054 -0.00576 D85 0.00450 -0.00006 -0.00222 0.00127 -0.00095 0.00355 D86 -3.12533 -0.00000 -0.00119 0.00167 0.00048 -3.12485 D87 3.13017 -0.00003 -0.00110 0.00046 -0.00064 3.12953 D88 0.00033 0.00003 -0.00007 0.00086 0.00080 0.00113 D89 -2.95717 -0.00000 0.00151 -0.00223 -0.00072 -2.95789 D90 0.18621 -0.00000 0.00237 -0.00332 -0.00095 0.18526 D91 0.20095 -0.00003 0.00035 -0.00140 -0.00105 0.19990 D92 -2.93885 -0.00003 0.00121 -0.00249 -0.00128 -2.94014 D93 -3.14102 0.00000 0.00030 -0.00043 -0.00013 -3.14115 D94 0.00017 0.00001 -0.00040 0.00109 0.00069 0.00086 D95 -0.00220 0.00001 0.00034 -0.00018 0.00015 -0.00205 D96 3.13900 0.00001 -0.00036 0.00134 0.00097 3.13997 D97 3.13930 -0.00000 -0.00062 0.00088 0.00027 3.13957 D98 -0.00189 -0.00001 0.00009 -0.00065 -0.00056 -0.00245 D99 -0.00257 0.00000 -0.00004 0.00036 0.00031 -0.00226 D100 3.13942 -0.00000 0.00066 -0.00118 -0.00051 3.13891 D101 -3.13139 0.00000 0.00091 -0.00097 -0.00006 -3.13145 D102 0.02296 0.00001 0.00088 -0.00049 0.00038 0.02334 D103 0.00842 0.00000 0.00005 0.00012 0.00017 0.00859 D104 -3.12042 0.00001 0.00002 0.00059 0.00061 -3.11981 D105 3.13333 -0.00001 -0.00090 0.00085 -0.00004 3.13329 D106 -0.00440 -0.00001 -0.00080 0.00053 -0.00027 -0.00467 D107 -0.00652 -0.00001 -0.00006 -0.00021 -0.00027 -0.00679 D108 3.13894 -0.00001 0.00003 -0.00053 -0.00050 3.13844 D109 -0.00469 0.00000 0.00007 -0.00004 0.00003 -0.00466 D110 -3.13966 0.00000 -0.00016 0.00031 0.00016 -3.13951 D111 3.12432 -0.00001 0.00010 -0.00050 -0.00040 3.12392 D112 -0.01065 -0.00001 -0.00013 -0.00015 -0.00028 -0.01093 D113 0.00093 0.00000 -0.00005 0.00022 0.00016 0.00109 D114 -3.13823 -0.00000 0.00023 -0.00031 -0.00008 -3.13831 D115 3.13860 0.00001 -0.00015 0.00054 0.00039 3.13899 D116 -0.00055 0.00000 0.00014 0.00001 0.00015 -0.00041 D117 -0.00103 -0.00000 -0.00018 0.00004 -0.00014 -0.00118 D118 -3.13991 -0.00000 -0.00055 0.00069 0.00014 -3.13977 D119 3.13396 -0.00000 0.00004 -0.00030 -0.00026 3.13370 D120 -0.00491 -0.00000 -0.00032 0.00035 0.00002 -0.00489 D121 0.00291 0.00000 0.00018 -0.00013 0.00005 0.00295 D122 -3.14140 -0.00000 0.00054 -0.00078 -0.00024 3.14154 D123 -3.14111 0.00001 -0.00011 0.00040 0.00029 -3.14082 D124 -0.00223 0.00000 0.00026 -0.00025 0.00001 -0.00222 Item Value Threshold Converged? Maximum Force 0.000501 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.087914 0.000006 NO RMS Displacement 0.020296 0.000004 NO Predicted change in Energy=-1.627460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764277 -1.636409 2.630322 2 9 0 -3.564520 -1.011847 1.751422 3 9 0 -6.950087 -0.900879 -1.486327 4 8 0 -0.765152 0.269786 -1.204084 5 7 0 -2.137791 1.987220 0.761959 6 7 0 1.555475 -1.068587 0.260056 7 7 0 -1.858416 2.697445 -0.352462 8 7 0 -3.735220 3.477454 0.627349 9 7 0 8.610382 0.934452 -1.746313 10 6 0 -1.494925 -0.216235 -0.100912 11 6 0 -0.873922 -1.582690 0.311307 12 6 0 -1.376195 0.797544 1.065544 13 6 0 -2.968924 -0.416932 -0.466441 14 6 0 -0.806976 -2.541327 -0.878680 15 6 0 0.489575 -1.407318 0.918034 16 6 0 -3.933605 -0.798787 0.466666 17 6 0 -3.412786 -0.208385 -1.773412 18 6 0 2.656256 -0.966151 1.079060 19 6 0 -5.273594 -0.967932 0.156079 20 6 0 -4.747025 -0.366757 -2.137117 21 6 0 -3.263117 2.453979 1.322100 22 6 0 2.413960 -1.237001 2.403478 23 6 0 -5.657116 -0.744202 -1.159641 24 6 0 3.942421 -0.572533 0.491806 25 6 0 -2.845023 3.579046 -0.387370 26 6 0 5.141613 -0.658039 1.216225 27 6 0 3.978623 -0.095844 -0.827776 28 6 0 6.343696 -0.269741 0.646336 29 6 0 5.175200 0.293620 -1.409592 30 6 0 6.365290 0.209671 -0.672349 31 6 0 7.602058 0.609155 -1.265337 32 1 0 -1.532683 -2.003518 1.077716 33 1 0 -0.325714 1.070663 1.189496 34 1 0 -1.753320 0.389372 2.001787 35 1 0 -0.137573 -2.145779 -1.644073 36 1 0 -1.799457 -2.678269 -1.316114 37 1 0 -0.432384 -3.516354 -0.556393 38 1 0 -0.975404 1.220483 -1.279576 39 1 0 -2.679939 0.080470 -2.518588 40 1 0 -5.989316 -1.261118 0.915362 41 1 0 -5.081628 -0.202838 -3.155703 42 1 0 -3.686538 2.029580 2.221300 43 1 0 3.098367 -1.212778 3.240111 44 1 0 -2.913879 4.320997 -1.170743 45 1 0 5.141944 -1.042463 2.231114 46 1 0 3.051196 -0.033328 -1.386910 47 1 0 7.267425 -0.340317 1.211489 48 1 0 5.196064 0.664237 -2.429427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461057 0.000000 3 F 8.774920 4.685872 0.000000 4 O 4.547021 4.267793 6.301075 0.000000 5 N 5.004345 3.465400 6.045999 2.949414 0.000000 6 N 2.562533 5.333080 8.684617 3.052909 4.819759 7 N 5.878589 4.593034 6.337089 2.795356 1.350705 8 N 7.099927 4.631037 5.828619 4.739682 2.188766 9 N 9.344818 12.816024 15.670490 9.414692 11.087064 10 C 3.818446 2.889181 5.669824 1.409174 2.452149 11 C 2.839791 3.104692 6.373079 2.395810 3.813753 12 C 3.599206 2.921145 6.361207 2.408965 1.444825 13 C 5.001385 2.372251 4.138120 2.423285 2.824836 14 C 3.949786 4.106190 6.387341 2.830192 4.997049 15 C 1.749250 4.157718 7.834922 2.981677 4.295381 16 C 5.239572 1.353594 3.594964 3.737960 3.327759 17 C 6.235382 3.618429 3.615863 2.750045 3.588092 18 C 2.536778 6.257172 9.943203 4.294917 5.639666 19 C 6.559316 2.338372 2.347897 4.869090 4.351238 20 C 7.396955 4.115239 2.358452 4.138967 4.555651 21 C 5.887498 3.505298 5.721545 4.170389 1.340888 22 C 1.712437 6.018147 10.145390 5.039014 5.814518 23 C 7.509604 3.595119 1.342775 4.996145 4.851686 24 C 3.975635 7.624552 11.075538 5.074129 6.602597 25 C 7.023851 5.115506 6.174867 3.993005 2.086874 26 C 4.702972 8.729740 12.392415 6.450474 7.758445 27 C 4.966266 8.024358 10.978090 4.772702 6.654091 28 C 6.077326 9.997233 13.478548 7.365518 8.777406 29 C 6.285074 9.385039 12.184224 5.943954 7.814330 30 C 6.759215 10.294071 13.386379 7.150493 8.804505 31 C 8.183762 11.679938 14.631950 8.374314 10.043588 32 H 2.796673 2.359163 6.094128 3.311137 4.048685 33 H 3.254582 3.891333 7.411432 2.561978 2.075207 34 H 3.291981 2.303594 6.390467 3.356841 2.058667 35 H 4.398096 4.955719 6.927121 2.534245 5.183777 36 H 4.820017 3.911801 5.451338 3.126238 5.118559 37 H 3.888617 4.626969 7.084204 3.855527 5.910650 38 H 5.145447 4.568782 6.343482 0.976591 2.471214 39 H 6.428186 4.495401 4.501419 2.330273 3.832964 40 H 6.978034 2.576969 2.611697 5.841884 5.040781 41 H 8.349121 5.199614 2.601003 4.760688 5.367551 42 H 5.780703 3.079928 5.743243 4.833697 2.128400 43 H 2.449343 6.830127 11.108912 6.072532 6.618049 44 H 7.966656 6.115685 6.607462 4.585897 3.127965 45 H 4.435776 8.719723 12.651349 6.958187 8.020720 46 H 4.892650 7.387444 10.039332 3.832729 5.968738 47 H 6.781141 10.866164 14.482061 8.410084 9.699360 48 H 7.108781 9.850716 12.282835 6.098619 8.106829 6 7 8 9 10 6 N 0.000000 7 N 5.119846 0.000000 8 N 6.985188 2.256288 0.000000 9 N 7.603249 10.707320 12.826341 0.000000 10 C 3.187749 2.947020 4.380939 10.302847 0.000000 11 C 2.483726 4.441776 5.821681 10.026057 1.556525 12 C 3.567345 2.419277 3.597072 10.375790 1.549988 13 C 4.628459 3.308408 4.117017 11.727943 1.531850 14 C 3.007799 5.369093 6.860646 10.075736 2.546419 15 C 1.297620 4.896560 6.464858 8.861724 2.528867 16 C 5.499589 4.147410 4.283855 12.855077 2.570734 17 C 5.436778 3.588734 4.410558 12.077392 2.544702 18 C 1.375855 5.987775 7.797476 6.859056 4.380297 19 C 6.830602 5.035577 4.727594 14.142240 3.861274 20 C 6.779418 4.573662 4.841898 13.426325 3.839914 21 C 6.062610 2.199232 1.324032 12.357351 3.504499 22 C 2.315084 6.428706 7.949411 7.767343 4.753243 23 C 7.358141 5.189083 4.970854 14.377885 4.327065 24 C 2.448936 6.712321 8.681413 5.391665 5.481148 25 C 6.433042 1.323568 1.353671 11.834987 4.038437 26 C 3.734058 7.919625 9.810567 4.831669 6.780389 27 C 2.828648 6.488406 8.624918 4.833055 5.522911 28 C 4.869746 8.779318 10.752970 3.508949 7.874339 29 C 4.212570 7.507840 9.678921 3.510630 6.816389 30 C 5.063363 8.597714 10.695228 2.592132 7.892459 31 C 6.457771 9.731129 11.846657 1.163561 9.208271 32 H 3.328571 4.924486 5.924108 10.931084 2.141255 33 H 2.996519 2.715368 4.211102 9.406984 2.165251 34 H 4.013401 3.298595 3.918324 11.034115 2.203377 35 H 2.766308 5.299658 7.051466 9.274966 2.819023 36 H 4.041158 5.461721 6.739225 11.027311 2.762439 37 H 3.257259 6.378593 7.824533 10.148754 3.496747 38 H 3.743749 1.954653 4.043126 9.601404 1.929587 39 H 5.194221 3.495076 4.748688 11.348879 2.708773 40 H 7.575643 5.860198 5.255280 15.001874 4.724844 41 H 7.514523 5.163225 5.446912 13.811262 4.711302 42 H 6.397172 3.226813 2.153924 12.967478 3.903783 43 H 3.358874 7.264030 8.690381 7.736753 5.766617 44 H 7.146323 2.102263 2.149255 12.025330 4.872827 45 H 4.092495 8.346666 10.089884 5.635440 7.083010 46 H 2.453863 5.712398 7.901789 5.654230 4.728050 47 H 5.836264 9.744481 11.660823 3.489580 8.860957 48 H 4.846637 7.629772 9.850173 3.492453 7.139086 11 12 13 14 15 11 C 0.000000 12 C 2.546894 0.000000 13 C 2.520499 2.521649 0.000000 14 C 1.529553 3.905390 3.058923 0.000000 15 C 1.502663 2.892106 3.854717 2.489015 0.000000 16 C 3.162325 3.073641 1.395389 3.823900 4.487601 17 C 3.560983 3.635831 1.395951 3.610182 4.889759 18 C 3.664931 4.401302 5.859424 4.278772 2.216994 19 C 4.445126 4.374214 2.450028 4.847368 5.829901 20 C 4.740696 4.793237 2.440353 4.672944 6.151316 21 C 4.798402 2.523901 3.395226 5.985745 5.399591 22 C 3.912397 4.504966 6.155029 4.779984 2.436968 23 C 5.074022 5.065048 2.795355 5.180006 6.522136 24 C 4.924444 5.522134 6.979192 5.320822 3.577804 25 C 5.569283 3.464847 3.998680 6.469465 6.139010 26 C 6.153090 6.680064 8.286754 6.581877 4.721419 27 C 5.201481 5.749511 6.964342 5.374470 4.115977 28 C 7.343710 7.804585 9.380022 7.656231 5.969810 29 C 6.563072 7.021469 8.229287 6.641176 5.501465 30 C 7.522388 7.955907 9.357487 7.684527 6.298254 31 C 8.895630 9.277798 10.650669 8.988152 7.708482 32 H 1.094736 2.805456 2.639027 2.154849 2.114351 33 H 2.848163 1.092460 3.455665 4.189921 2.622743 34 H 2.742279 1.088750 2.867048 4.216829 3.071350 35 H 2.163975 4.188002 3.520266 1.091048 2.739166 36 H 2.169195 4.234704 2.683886 1.093216 3.441860 37 H 2.164928 4.704378 4.006063 1.093099 2.733491 38 H 3.224746 2.416423 2.704892 3.786858 3.725720 39 H 3.746479 3.880715 2.131251 3.615399 4.906088 40 H 5.160964 5.053862 3.427068 5.631534 6.480541 41 H 5.623961 5.705254 3.426585 5.378291 7.006026 42 H 4.960583 2.862056 3.704638 6.228559 5.563334 43 H 4.949122 5.365804 7.154293 5.829338 3.497955 44 H 6.419612 4.447490 4.790307 7.184415 6.982842 45 H 6.337835 6.872432 8.570547 6.878013 4.847870 46 H 4.548738 5.129003 6.102152 4.629670 3.709787 47 H 8.284645 8.719415 10.373242 8.626077 6.867595 48 H 7.028872 7.444944 8.466952 6.979752 6.135787 16 17 18 19 20 16 C 0.000000 17 C 2.374400 0.000000 18 C 6.620370 6.748635 0.000000 19 C 1.385874 2.786118 7.983383 0.000000 20 C 2.761881 1.391961 8.093925 2.428463 0.000000 21 C 3.429549 4.085680 6.840712 4.136556 4.703692 22 C 6.650929 7.242612 1.373372 8.013844 8.523733 23 C 2.370305 2.387642 8.612386 1.388619 1.387872 24 C 7.879314 7.704731 1.467659 9.230600 9.080751 25 C 4.591275 4.072849 7.285142 5.183464 4.716841 26 C 9.107207 9.072919 2.508136 10.473608 10.445808 27 C 8.048170 7.452504 2.478328 9.345160 8.827496 28 C 10.292476 10.052258 3.777493 11.648573 11.435082 29 C 9.363975 8.610336 3.758390 10.640495 9.970754 30 C 10.410647 9.848750 4.266957 11.727602 11.223251 31 C 11.749624 11.056822 5.695503 13.049523 12.418223 32 H 2.754847 3.858267 4.315477 3.989520 4.831783 33 H 4.127251 4.465960 3.612887 5.450260 5.716687 34 H 2.919240 4.166925 4.704596 4.200148 5.163770 35 H 4.547468 3.807525 4.075837 5.568356 4.965386 36 H 3.356389 2.985345 5.340560 4.142733 3.834748 37 H 4.548666 4.615906 4.326423 5.517190 5.570886 38 H 3.984691 2.868165 4.851132 5.032366 4.180889 39 H 3.355073 1.084338 6.520235 3.870405 2.149041 40 H 2.154304 3.869917 8.652151 1.083848 3.414790 41 H 3.846384 2.166977 8.853852 3.404426 1.084595 42 H 3.337581 4.587064 7.107049 3.971016 5.085554 43 H 7.570470 8.278849 2.219557 8.925298 9.548849 44 H 5.471118 4.596457 8.002621 5.941505 5.125363 45 H 9.248689 9.482370 2.740749 10.620488 10.831885 46 H 7.266988 6.477892 2.665923 8.518006 7.841316 47 H 11.235125 11.090264 4.655329 12.600990 12.472404 48 H 9.689100 8.677795 4.627988 10.906996 10.000671 21 22 23 24 25 21 C 0.000000 22 C 6.857254 0.000000 23 C 4.703045 8.836342 0.000000 24 C 7.859322 2.536177 9.742066 0.000000 25 C 2.088747 7.657678 5.214858 8.004870 0.000000 26 C 8.962999 3.030652 11.057337 1.403622 9.182089 27 C 7.972852 3.767148 9.663227 1.403510 7.762790 28 C 10.008305 4.412024 12.145211 2.425218 10.015700 29 C 9.128773 4.950429 10.884789 2.425960 8.727138 30 C 10.085681 5.212156 12.070028 2.799535 9.811410 31 C 11.320347 6.617012 13.328483 4.228107 10.896448 32 H 4.787840 4.233342 4.858250 5.689268 5.918930 33 H 3.249536 3.782180 6.102133 4.626429 3.889139 34 H 2.646520 4.491399 5.149683 5.970491 4.132058 35 H 6.302776 4.870202 5.715282 4.866562 6.456253 36 H 5.953356 5.802198 4.318175 6.377449 6.411690 37 H 6.869255 4.696590 5.945298 5.376218 7.496272 38 H 3.677481 5.576011 5.078661 5.526092 3.139160 39 H 4.552421 7.204879 3.374967 7.303734 4.099924 40 H 4.625964 8.534057 2.164069 9.964584 5.916998 41 H 5.515105 9.389240 2.146748 9.740351 5.193142 42 H 1.080721 6.922414 4.796645 8.243976 3.148674 43 H 7.588963 1.081182 9.809988 2.945424 8.452460 44 H 3.134005 8.488361 5.760356 8.586009 1.081160 45 H 9.148578 2.740338 11.322804 2.164459 9.591999 46 H 7.307256 4.027647 8.740234 2.148162 6.986682 47 H 10.895533 5.077499 13.146450 3.409915 10.962634 48 H 9.425227 5.891670 11.017604 3.410986 8.793475 26 27 28 29 30 26 C 0.000000 27 C 2.417964 0.000000 28 C 1.385840 2.792278 0.000000 29 C 2.793152 1.386359 2.430967 0.000000 30 C 2.411849 2.411157 1.403293 1.402458 0.000000 31 C 3.717220 3.717226 2.451618 2.451532 1.428572 32 H 6.809972 6.135520 8.076473 7.513937 8.386830 33 H 5.734177 4.894634 6.824422 6.133442 6.998379 34 H 7.018138 6.410696 8.236099 7.723410 8.549568 35 H 6.185829 4.670293 7.125471 5.850744 6.984240 36 H 7.659799 6.347724 8.715684 7.581999 8.684338 37 H 6.510113 5.588427 7.609356 6.832924 7.752746 38 H 6.868461 5.145796 7.713567 6.221407 7.434800 39 H 8.698902 6.872145 9.568980 7.935901 9.232630 40 H 11.151314 10.186078 12.375717 11.509520 12.542740 41 H 11.128145 9.355150 12.041511 10.416232 11.720458 42 H 9.282764 8.518742 10.410234 9.732797 10.617180 43 H 2.928942 4.309303 4.260181 5.310575 5.291832 44 H 9.766236 8.193454 10.491870 9.039359 10.161416 45 H 1.085257 3.406789 2.133735 3.878269 3.390356 46 H 3.396531 1.084740 3.876924 2.149140 3.398951 47 H 2.149430 3.877446 1.085198 3.413114 2.159903 48 H 3.878422 2.150622 3.413165 1.085291 2.158945 31 32 33 34 35 31 C 0.000000 32 H 9.785676 0.000000 33 H 8.311966 3.304521 0.000000 34 H 9.911887 2.574589 1.778210 0.000000 35 H 8.224049 3.061815 4.290689 4.725454 0.000000 36 H 9.959830 2.501375 4.743890 4.518962 1.775658 37 H 9.059508 2.483876 4.909199 4.852200 1.774384 38 H 8.599231 4.032564 2.557510 3.473217 3.488056 39 H 10.371577 4.311915 4.502526 4.624698 3.490643 40 H 13.891682 4.520962 6.130965 4.674195 6.447963 41 H 12.849463 5.810275 6.566679 6.166688 5.523017 42 H 11.899859 4.713041 3.644074 2.544760 6.705959 43 H 6.625839 5.171832 4.598202 5.257299 5.932711 44 H 11.152204 6.852938 4.778493 5.183582 7.053446 45 H 4.583140 6.841389 5.953618 7.046092 6.641362 46 H 4.597598 5.564888 4.388643 5.894515 3.833644 47 H 2.673602 8.956899 7.723154 9.084649 8.139283 48 H 2.673377 8.043197 6.614516 8.246523 6.079528 36 37 38 39 40 36 H 0.000000 37 H 1.774387 0.000000 38 H 3.985056 4.822394 0.000000 39 H 3.135576 4.673206 2.395876 0.000000 40 H 4.954061 6.175083 6.009610 4.954175 0.000000 41 H 4.503831 6.273059 4.733579 2.500857 4.303188 42 H 6.183706 7.004461 4.501224 5.222912 4.223382 43 H 6.848031 5.673280 6.553163 8.259778 9.380447 44 H 7.088921 8.243744 3.658240 4.455725 6.705978 45 H 7.965032 6.705480 7.407281 9.219681 11.210887 46 H 5.525356 4.995654 4.218657 5.842906 9.409505 47 H 9.698616 8.514674 8.751327 10.632055 13.291981 48 H 7.832569 7.257067 6.302268 7.898112 11.832470 41 42 43 44 45 41 H 0.000000 42 H 5.986830 0.000000 43 H 10.432580 7.588531 0.000000 44 H 5.394839 4.165759 9.285764 0.000000 45 H 11.586380 9.347708 2.285452 10.258442 0.000000 46 H 8.324673 7.916554 4.775213 7.388436 4.298801 47 H 13.099251 11.252796 4.717790 11.448224 2.459738 48 H 10.339741 10.118994 6.329865 8.984841 4.963507 46 47 48 46 H 0.000000 47 H 4.962108 0.000000 48 H 2.484733 4.307660 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866346 0.0628484 0.0601990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.5631346009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5088291691 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000675 0.000004 -0.002573 Rot= 1.000000 -0.000072 0.000085 -0.000020 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3493 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1351 251. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26215245 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000033951 0.000000575 -0.000049449 2 9 0.000150297 0.000135185 0.000043174 3 9 0.000088130 0.000029729 0.000040525 4 8 -0.000057629 0.000372490 0.000055225 5 7 0.000019379 -0.000102828 0.000091187 6 7 -0.000030958 -0.000170161 0.000178675 7 7 -0.000136652 -0.000037830 0.000005286 8 7 0.000400317 -0.000299708 -0.000081571 9 7 -0.000147283 -0.000021472 -0.000015074 10 6 0.000025520 -0.000050736 0.000076303 11 6 0.000023887 0.000109414 -0.000160206 12 6 -0.000189745 0.000023895 -0.000019676 13 6 -0.000052352 0.000005212 -0.000010171 14 6 -0.000009250 -0.000100209 -0.000085345 15 6 -0.000013342 0.000132990 0.000022563 16 6 0.000005847 0.000011471 0.000017540 17 6 -0.000022754 0.000053998 0.000003443 18 6 -0.000073236 0.000084373 0.000023465 19 6 0.000072773 0.000019489 0.000010389 20 6 -0.000000762 -0.000030483 0.000046103 21 6 -0.000086101 -0.000136810 0.000289837 22 6 0.000111130 -0.000009872 0.000002495 23 6 -0.000124458 -0.000033312 -0.000111141 24 6 0.000094253 -0.000056528 0.000023308 25 6 0.000040541 0.000361378 -0.000361260 26 6 0.000022783 0.000056797 -0.000075767 27 6 0.000007577 0.000044691 -0.000118046 28 6 -0.000125640 -0.000039468 0.000028764 29 6 -0.000016196 -0.000058173 0.000143553 30 6 -0.000038140 0.000041888 -0.000145554 31 6 0.000223949 0.000020575 0.000067370 32 1 0.000005073 -0.000045526 0.000021322 33 1 0.000026440 -0.000041980 0.000034774 34 1 -0.000126125 -0.000107336 0.000042891 35 1 -0.000001134 0.000018381 0.000039089 36 1 0.000017561 -0.000021965 -0.000001539 37 1 0.000010717 -0.000003881 -0.000023643 38 1 -0.000078822 -0.000152680 -0.000092352 39 1 0.000018969 -0.000005576 0.000026847 40 1 -0.000002849 -0.000003675 -0.000003813 41 1 -0.000012748 0.000002247 0.000003520 42 1 -0.000027969 -0.000028847 0.000036071 43 1 0.000032013 -0.000004414 -0.000013287 44 1 0.000003394 0.000039151 -0.000038741 45 1 -0.000010766 -0.000013265 0.000041926 46 1 -0.000019605 -0.000009594 0.000022036 47 1 0.000027783 0.000007084 -0.000005709 48 1 0.000010132 0.000015317 -0.000025337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400317 RMS 0.000098436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444023 RMS 0.000090410 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.30D-06 DEPred=-1.63D-05 R= 3.87D-01 Trust test= 3.87D-01 RLast= 5.37D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00248 0.00377 0.00544 0.00684 0.00743 Eigenvalues --- 0.01010 0.01187 0.01281 0.01467 0.01679 Eigenvalues --- 0.01695 0.01717 0.01768 0.01800 0.01865 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02179 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02348 0.02394 0.02483 Eigenvalues --- 0.02508 0.02564 0.02624 0.03915 0.04805 Eigenvalues --- 0.04921 0.05459 0.05508 0.05634 0.05677 Eigenvalues --- 0.05938 0.06406 0.07394 0.09128 0.12594 Eigenvalues --- 0.14652 0.15661 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16035 0.16818 Eigenvalues --- 0.17088 0.18444 0.20021 0.21902 0.22308 Eigenvalues --- 0.22503 0.22576 0.22701 0.23408 0.23652 Eigenvalues --- 0.24045 0.24176 0.24614 0.24745 0.24884 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25326 Eigenvalues --- 0.26388 0.27563 0.28182 0.29208 0.29284 Eigenvalues --- 0.29754 0.32096 0.32911 0.33995 0.34303 Eigenvalues --- 0.34440 0.34454 0.34500 0.34804 0.35259 Eigenvalues --- 0.35285 0.35345 0.35350 0.35426 0.35445 Eigenvalues --- 0.35543 0.35699 0.35873 0.35882 0.35984 Eigenvalues --- 0.36851 0.39432 0.40860 0.41511 0.42262 Eigenvalues --- 0.42765 0.43058 0.43771 0.44975 0.45424 Eigenvalues --- 0.46379 0.46624 0.47025 0.47387 0.47526 Eigenvalues --- 0.47711 0.47899 0.48051 0.49014 0.51956 Eigenvalues --- 0.52563 0.52771 0.55004 0.56198 0.59874 Eigenvalues --- 0.61308 0.65078 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.10592738D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71853 -0.03900 -0.11809 0.17975 0.25881 Iteration 1 RMS(Cart)= 0.00732031 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30560 0.00000 0.00185 -0.00182 0.00003 3.30564 R2 3.23604 0.00010 0.00164 -0.00156 0.00008 3.23611 R3 2.55792 0.00006 0.00176 -0.00173 0.00004 2.55796 R4 2.53748 -0.00010 -0.00216 0.00211 -0.00006 2.53742 R5 2.66295 0.00004 -0.00228 0.00229 0.00001 2.66296 R6 1.84549 -0.00013 -0.00020 0.00015 -0.00004 1.84545 R7 2.55246 0.00022 -0.00029 0.00041 0.00012 2.55258 R8 2.73032 -0.00026 -0.00126 0.00111 -0.00014 2.73018 R9 2.53391 -0.00013 0.00140 -0.00145 -0.00005 2.53386 R10 2.45215 -0.00013 -0.00177 0.00171 -0.00005 2.45209 R11 2.59999 -0.00004 -0.00078 0.00079 0.00000 2.59999 R12 2.50118 -0.00009 0.00029 -0.00032 -0.00004 2.50114 R13 2.50206 0.00007 -0.00207 0.00211 0.00004 2.50209 R14 2.55807 0.00006 -0.00074 0.00077 0.00003 2.55810 R15 2.19881 -0.00013 -0.00045 0.00044 -0.00002 2.19879 R16 2.94141 0.00003 0.00047 -0.00037 0.00010 2.94150 R17 2.92905 -0.00024 -0.00025 0.00007 -0.00018 2.92888 R18 2.89478 -0.00015 -0.00021 0.00010 -0.00010 2.89467 R19 2.89044 0.00012 -0.00001 0.00010 0.00010 2.89054 R20 2.83962 0.00008 -0.00048 0.00054 0.00006 2.83968 R21 2.06875 0.00003 0.00079 -0.00079 0.00000 2.06875 R22 2.06445 0.00002 0.00021 -0.00020 0.00001 2.06446 R23 2.05744 0.00012 0.00014 -0.00007 0.00007 2.05751 R24 2.63690 -0.00019 -0.00070 0.00059 -0.00011 2.63680 R25 2.63797 -0.00005 -0.00022 0.00022 0.00000 2.63797 R26 2.06178 -0.00002 -0.00019 0.00018 -0.00002 2.06176 R27 2.06588 -0.00001 0.00009 -0.00010 -0.00001 2.06587 R28 2.06566 0.00000 0.00006 -0.00006 -0.00000 2.06566 R29 2.61892 -0.00004 -0.00034 0.00031 -0.00003 2.61889 R30 2.63043 0.00002 -0.00042 0.00043 0.00000 2.63043 R31 2.04910 -0.00001 0.00017 -0.00018 -0.00001 2.04910 R32 2.59530 -0.00005 -0.00021 0.00018 -0.00003 2.59527 R33 2.77347 0.00004 0.00003 -0.00000 0.00003 2.77350 R34 2.62411 0.00007 0.00033 -0.00028 0.00005 2.62416 R35 2.04818 -0.00000 -0.00007 0.00007 0.00000 2.04818 R36 2.62270 0.00001 0.00019 -0.00017 0.00002 2.62272 R37 2.04959 0.00000 -0.00001 0.00002 0.00001 2.04960 R38 2.04227 0.00005 0.00013 -0.00010 0.00003 2.04230 R39 2.04314 0.00001 -0.00012 0.00013 0.00001 2.04315 R40 2.65246 -0.00005 -0.00091 0.00089 -0.00002 2.65244 R41 2.65225 0.00004 -0.00044 0.00049 0.00005 2.65230 R42 2.04310 0.00006 -0.00009 0.00013 0.00004 2.04314 R43 2.61886 -0.00006 -0.00006 0.00002 -0.00004 2.61882 R44 2.05084 0.00005 0.00044 -0.00041 0.00003 2.05086 R45 2.61984 -0.00003 -0.00002 -0.00001 -0.00003 2.61981 R46 2.04986 0.00000 0.00027 -0.00027 -0.00001 2.04985 R47 2.65184 0.00002 -0.00053 0.00056 0.00003 2.65187 R48 2.05073 0.00002 0.00014 -0.00012 0.00002 2.05074 R49 2.65026 -0.00003 -0.00046 0.00046 -0.00001 2.65025 R50 2.05090 0.00003 0.00015 -0.00013 0.00002 2.05092 R51 2.69961 0.00004 0.00074 -0.00073 0.00001 2.69962 A1 1.56187 0.00005 -0.00102 0.00108 0.00006 1.56192 A2 1.85957 0.00003 0.00104 -0.00092 0.00013 1.85970 A3 2.09127 -0.00026 -0.00076 0.00058 -0.00018 2.09109 A4 1.91263 0.00008 -0.00058 0.00063 0.00005 1.91268 A5 2.26690 0.00018 0.00122 -0.00109 0.00013 2.26703 A6 1.95497 0.00013 0.00121 -0.00109 0.00011 1.95508 A7 1.79037 0.00018 -0.00039 0.00063 0.00024 1.79061 A8 1.78940 0.00043 0.00005 0.00042 0.00047 1.78987 A9 1.87915 0.00004 0.00034 -0.00005 0.00029 1.87944 A10 1.90063 0.00005 -0.00040 0.00053 0.00013 1.90076 A11 1.93553 0.00002 0.00002 0.00013 0.00015 1.93568 A12 1.92232 -0.00004 0.00027 -0.00039 -0.00012 1.92220 A13 1.90930 0.00010 -0.00199 0.00206 0.00007 1.90937 A14 1.91662 -0.00016 0.00175 -0.00225 -0.00050 1.91612 A15 1.94082 0.00008 -0.00116 0.00130 0.00015 1.94096 A16 1.94603 -0.00006 -0.00086 0.00084 -0.00001 1.94603 A17 1.85750 -0.00000 -0.00025 0.00022 -0.00003 1.85748 A18 1.92576 0.00001 -0.00034 0.00039 0.00005 1.92582 A19 1.90718 -0.00001 0.00201 -0.00203 -0.00001 1.90717 A20 1.88411 -0.00001 0.00072 -0.00089 -0.00016 1.88395 A21 1.91777 -0.00027 0.00057 -0.00083 -0.00026 1.91750 A22 1.90165 -0.00000 0.00021 -0.00037 -0.00015 1.90150 A23 1.88262 0.00021 0.00109 -0.00075 0.00034 1.88296 A24 1.89923 0.00007 -0.00229 0.00227 -0.00002 1.89921 A25 1.95563 -0.00000 -0.00000 -0.00002 -0.00002 1.95561 A26 1.90629 -0.00001 0.00046 -0.00035 0.00011 1.90639 A27 2.14303 -0.00044 0.00134 -0.00174 -0.00040 2.14263 A28 2.10574 0.00033 -0.00127 0.00157 0.00031 2.10605 A29 2.03437 0.00012 -0.00004 0.00013 0.00009 2.03446 A30 1.92348 -0.00007 -0.00281 0.00271 -0.00010 1.92338 A31 1.92845 0.00004 0.00017 -0.00010 0.00007 1.92852 A32 1.92267 0.00003 0.00063 -0.00060 0.00003 1.92270 A33 1.89834 0.00002 0.00085 -0.00082 0.00002 1.89836 A34 1.89649 0.00000 0.00051 -0.00052 -0.00001 1.89647 A35 1.89373 -0.00002 0.00070 -0.00072 -0.00001 1.89372 A36 1.98400 -0.00009 -0.00006 -0.00005 -0.00011 1.98389 A37 2.12052 0.00010 0.00082 -0.00073 0.00010 2.12061 A38 2.17862 -0.00001 -0.00081 0.00082 0.00001 2.17863 A39 2.08205 -0.00020 0.00000 -0.00019 -0.00019 2.08186 A40 2.04558 0.00021 -0.00010 0.00029 0.00019 2.04577 A41 2.15554 -0.00001 0.00011 -0.00011 -0.00001 2.15553 A42 2.13225 -0.00008 -0.00016 0.00009 -0.00007 2.13217 A43 2.05818 0.00000 -0.00252 0.00250 -0.00002 2.05816 A44 2.09274 0.00007 0.00269 -0.00259 0.00009 2.09284 A45 2.00228 -0.00001 -0.00050 0.00049 -0.00001 2.00227 A46 2.07478 -0.00001 -0.00128 0.00129 0.00002 2.07479 A47 2.20603 0.00002 0.00177 -0.00177 -0.00000 2.20603 A48 2.04848 -0.00002 0.00055 -0.00057 -0.00001 2.04847 A49 2.11123 0.00001 0.00044 -0.00043 0.00002 2.11125 A50 2.12347 0.00000 -0.00100 0.00099 -0.00001 2.12347 A51 2.06629 0.00000 0.00077 -0.00075 0.00002 2.06631 A52 2.12222 0.00001 0.00075 -0.00073 0.00002 2.12224 A53 2.09467 -0.00001 -0.00152 0.00149 -0.00003 2.09463 A54 1.92743 -0.00030 0.00044 -0.00075 -0.00031 1.92712 A55 2.14086 0.00015 -0.00030 0.00043 0.00013 2.14099 A56 2.21486 0.00015 -0.00012 0.00030 0.00018 2.21504 A57 1.92165 -0.00007 0.00038 -0.00043 -0.00006 1.92160 A58 2.10894 0.00007 0.00088 -0.00079 0.00008 2.10902 A59 2.25252 0.00001 -0.00126 0.00123 -0.00003 2.25249 A60 2.06879 -0.00000 0.00045 -0.00046 -0.00000 2.06879 A61 2.08496 0.00002 0.00078 -0.00076 0.00001 2.08497 A62 2.12943 -0.00002 -0.00123 0.00122 -0.00001 2.12942 A63 2.12452 -0.00000 0.00107 -0.00111 -0.00004 2.12448 A64 2.08277 -0.00001 -0.00131 0.00133 0.00001 2.08278 A65 2.07590 0.00001 0.00024 -0.00022 0.00003 2.07592 A66 2.00473 -0.00038 0.00047 -0.00092 -0.00045 2.00428 A67 2.12197 0.00018 0.00003 0.00017 0.00021 2.12217 A68 2.15647 0.00020 -0.00051 0.00075 0.00024 2.15671 A69 2.10804 -0.00000 -0.00004 0.00002 -0.00001 2.10802 A70 2.09958 -0.00001 -0.00075 0.00073 -0.00001 2.09957 A71 2.07550 0.00001 0.00077 -0.00075 0.00003 2.07552 A72 2.10860 -0.00003 -0.00092 0.00089 -0.00003 2.10857 A73 2.07391 -0.00002 -0.00166 0.00164 -0.00002 2.07389 A74 2.10067 0.00005 0.00259 -0.00253 0.00006 2.10073 A75 2.08921 0.00003 0.00068 -0.00067 0.00002 2.08922 A76 2.10129 0.00000 0.00112 -0.00111 0.00001 2.10130 A77 2.09267 -0.00003 -0.00180 0.00178 -0.00002 2.09264 A78 2.08861 0.00004 0.00143 -0.00141 0.00002 2.08863 A79 2.10237 -0.00001 0.00035 -0.00035 -0.00000 2.10237 A80 2.09221 -0.00003 -0.00178 0.00175 -0.00002 2.09218 A81 2.09599 -0.00004 -0.00140 0.00138 -0.00001 2.09597 A82 2.09315 -0.00001 0.00022 -0.00024 -0.00002 2.09313 A83 2.09405 0.00006 0.00118 -0.00114 0.00004 2.09408 A84 3.13971 0.00017 0.00055 0.00126 0.00181 3.14152 A85 3.14109 0.00001 -0.00017 0.00028 0.00011 3.14120 D1 0.00464 0.00002 -0.00020 0.00041 0.00021 0.00484 D2 -3.12610 0.00000 0.00363 -0.00374 -0.00011 -3.12621 D3 -0.00440 -0.00000 0.00033 -0.00033 -0.00000 -0.00440 D4 3.12526 0.00000 -0.00022 0.00024 0.00002 3.12528 D5 -2.84896 -0.00004 0.00382 -0.00467 -0.00085 -2.84981 D6 -0.76493 -0.00004 0.00411 -0.00487 -0.00076 -0.76569 D7 1.34598 -0.00019 0.00603 -0.00723 -0.00121 1.34477 D8 3.00271 0.00005 -0.00028 0.00042 0.00015 3.00286 D9 0.01338 0.00003 0.00033 -0.00020 0.00014 0.01352 D10 -1.01531 0.00002 -0.00214 0.00223 0.00010 -1.01522 D11 1.06398 -0.00005 -0.00446 0.00429 -0.00017 1.06381 D12 3.13141 0.00005 -0.00317 0.00324 0.00007 3.13148 D13 1.93896 0.00002 -0.00313 0.00321 0.00009 1.93905 D14 -2.26493 -0.00005 -0.00545 0.00527 -0.00018 -2.26511 D15 -0.19750 0.00005 -0.00416 0.00422 0.00006 -0.19744 D16 -0.02084 -0.00001 -0.00025 0.00019 -0.00006 -0.02090 D17 3.12962 -0.00002 -0.00267 0.00257 -0.00009 3.12952 D18 -2.99009 0.00002 0.00070 -0.00073 -0.00003 -2.99012 D19 0.16037 0.00001 -0.00172 0.00165 -0.00006 0.16030 D20 -0.00345 -0.00003 0.00001 -0.00036 -0.00035 -0.00380 D21 3.12687 -0.00001 -0.00396 0.00395 -0.00002 3.12685 D22 -0.00007 0.00003 0.00026 0.00009 0.00036 0.00028 D23 -3.12732 0.00001 0.00079 -0.00066 0.00013 -3.12719 D24 -0.00199 -0.00003 -0.00035 0.00017 -0.00018 -0.00217 D25 3.13213 -0.00001 -0.00070 0.00067 -0.00003 3.13210 D26 0.01810 0.00000 0.00003 -0.00007 -0.00004 0.01805 D27 -3.13283 0.00001 0.00258 -0.00258 -0.00001 -3.13283 D28 -0.00995 0.00001 0.00021 -0.00006 0.00014 -0.00980 D29 3.13928 -0.00000 0.00056 -0.00057 -0.00001 3.13927 D30 -0.93808 0.00001 0.00740 -0.00552 0.00188 -0.93620 D31 1.21922 0.00004 0.00550 -0.00345 0.00205 1.22127 D32 -3.01349 -0.00001 0.00576 -0.00393 0.00183 -3.01165 D33 -3.00825 -0.00004 0.00753 -0.00591 0.00163 -3.00663 D34 -0.85095 -0.00002 0.00563 -0.00384 0.00180 -0.84915 D35 1.19953 -0.00007 0.00590 -0.00432 0.00158 1.20111 D36 1.16675 0.00012 0.00648 -0.00420 0.00228 1.16903 D37 -2.95913 0.00014 0.00458 -0.00213 0.00245 -2.95668 D38 -0.90865 0.00009 0.00484 -0.00261 0.00223 -0.90642 D39 1.24396 -0.00020 -0.00477 -0.00360 -0.00837 1.23559 D40 -0.83682 -0.00008 -0.00399 -0.00404 -0.00802 -0.84484 D41 -2.94663 -0.00012 -0.00302 -0.00512 -0.00814 -2.95477 D42 -2.98227 -0.00015 -0.00444 -0.00357 -0.00802 -2.99029 D43 1.22013 -0.00003 -0.00366 -0.00401 -0.00767 1.21247 D44 -0.88968 -0.00007 -0.00269 -0.00509 -0.00778 -0.89746 D45 -0.87849 -0.00016 -0.00563 -0.00270 -0.00833 -0.88682 D46 -2.95927 -0.00004 -0.00485 -0.00314 -0.00798 -2.96725 D47 1.21410 -0.00007 -0.00388 -0.00422 -0.00809 1.20601 D48 -3.05950 0.00015 -0.00326 0.00897 0.00571 -3.05379 D49 0.07150 0.00011 0.00028 0.00482 0.00510 0.07660 D50 1.15357 0.00003 -0.00244 0.00766 0.00522 1.15879 D51 -1.99861 -0.00001 0.00109 0.00351 0.00460 -1.99401 D52 -0.95807 0.00011 -0.00261 0.00825 0.00564 -0.95243 D53 2.17293 0.00008 0.00093 0.00409 0.00502 2.17796 D54 1.11620 -0.00001 0.00095 -0.00101 -0.00006 1.11614 D55 -0.98228 -0.00001 0.00160 -0.00167 -0.00007 -0.98235 D56 -3.07451 -0.00003 0.00020 -0.00032 -0.00012 -3.07463 D57 -1.05262 -0.00000 0.00311 -0.00330 -0.00019 -1.05282 D58 3.13208 -0.00000 0.00376 -0.00396 -0.00020 3.13188 D59 1.03986 -0.00002 0.00237 -0.00262 -0.00025 1.03960 D60 -3.12161 0.00002 0.00120 -0.00121 -0.00001 -3.12162 D61 1.06309 0.00002 0.00184 -0.00187 -0.00002 1.06307 D62 -1.02913 0.00000 0.00045 -0.00053 -0.00007 -1.02920 D63 1.88527 -0.00006 0.00172 -0.00226 -0.00054 1.88473 D64 -1.24421 -0.00008 0.00599 -0.00689 -0.00089 -1.24511 D65 -2.23210 0.00001 -0.00062 0.00030 -0.00031 -2.23242 D66 0.92160 -0.00001 0.00365 -0.00432 -0.00067 0.92093 D67 -0.14907 -0.00001 0.00207 -0.00247 -0.00040 -0.14947 D68 3.00464 -0.00003 0.00634 -0.00710 -0.00076 3.00388 D69 -0.00680 0.00006 0.00135 -0.00090 0.00045 -0.00635 D70 3.12666 -0.00000 0.00248 -0.00263 -0.00015 3.12651 D71 -3.13820 0.00009 -0.00205 0.00309 0.00104 -3.13716 D72 -0.00474 0.00003 -0.00092 0.00135 0.00044 -0.00431 D73 -3.12864 -0.00000 -0.00265 0.00269 0.00003 -3.12861 D74 0.01926 0.00002 -0.00300 0.00328 0.00028 0.01953 D75 0.00300 -0.00004 0.00068 -0.00123 -0.00055 0.00245 D76 -3.13229 -0.00002 0.00033 -0.00064 -0.00030 -3.13260 D77 3.13651 -0.00006 0.00155 -0.00220 -0.00065 3.13585 D78 -0.00262 -0.00005 0.00134 -0.00185 -0.00051 -0.00313 D79 0.00289 -0.00000 0.00044 -0.00050 -0.00006 0.00283 D80 -3.13623 0.00001 0.00023 -0.00015 0.00008 -3.13615 D81 0.00042 0.00002 0.00001 0.00028 0.00029 0.00071 D82 -3.14093 0.00001 -0.00063 0.00080 0.00017 -3.14076 D83 3.13559 0.00000 0.00035 -0.00031 0.00004 3.13563 D84 -0.00576 -0.00001 -0.00030 0.00022 -0.00008 -0.00584 D85 0.00355 -0.00002 -0.00041 0.00021 -0.00019 0.00336 D86 -3.12485 -0.00002 0.00019 -0.00041 -0.00022 -3.12507 D87 3.12953 0.00000 -0.00101 0.00106 0.00005 3.12958 D88 0.00113 0.00000 -0.00042 0.00044 0.00002 0.00115 D89 -2.95789 -0.00001 0.00129 -0.00147 -0.00018 -2.95807 D90 0.18526 -0.00000 0.00204 -0.00206 -0.00002 0.18524 D91 0.19990 -0.00003 0.00191 -0.00234 -0.00043 0.19947 D92 -2.94014 -0.00002 0.00266 -0.00293 -0.00027 -2.94041 D93 -3.14115 0.00001 -0.00017 0.00029 0.00012 -3.14103 D94 0.00086 -0.00002 0.00031 -0.00054 -0.00023 0.00064 D95 -0.00205 -0.00000 0.00005 -0.00007 -0.00002 -0.00206 D96 3.13997 -0.00003 0.00053 -0.00090 -0.00037 3.13960 D97 3.13957 -0.00002 -0.00004 -0.00019 -0.00024 3.13933 D98 -0.00245 0.00001 -0.00053 0.00065 0.00012 -0.00233 D99 -0.00226 -0.00001 0.00059 -0.00071 -0.00012 -0.00238 D100 3.13891 0.00002 0.00010 0.00013 0.00023 3.13914 D101 -3.13145 0.00001 0.00113 -0.00103 0.00010 -3.13136 D102 0.02334 0.00000 0.00192 -0.00186 0.00006 0.02340 D103 0.00859 -0.00001 0.00038 -0.00044 -0.00006 0.00853 D104 -3.11981 -0.00001 0.00117 -0.00127 -0.00010 -3.11990 D105 3.13329 -0.00001 -0.00127 0.00118 -0.00010 3.13320 D106 -0.00467 -0.00001 -0.00157 0.00149 -0.00008 -0.00476 D107 -0.00679 0.00000 -0.00055 0.00060 0.00006 -0.00673 D108 3.13844 0.00001 -0.00084 0.00091 0.00007 3.13851 D109 -0.00466 0.00000 0.00013 -0.00010 0.00003 -0.00462 D110 -3.13951 -0.00000 0.00020 -0.00022 -0.00002 -3.13953 D111 3.12392 0.00001 -0.00066 0.00073 0.00007 3.12398 D112 -0.01093 0.00000 -0.00060 0.00061 0.00001 -0.01092 D113 0.00109 -0.00000 0.00021 -0.00023 -0.00002 0.00106 D114 -3.13831 0.00000 0.00010 -0.00009 0.00002 -3.13830 D115 3.13899 -0.00000 0.00050 -0.00054 -0.00004 3.13896 D116 -0.00041 0.00000 0.00040 -0.00039 0.00001 -0.00040 D117 -0.00118 -0.00000 -0.00047 0.00047 -0.00000 -0.00118 D118 -3.13977 -0.00000 -0.00043 0.00037 -0.00006 -3.13983 D119 3.13370 0.00000 -0.00053 0.00058 0.00005 3.13375 D120 -0.00489 0.00000 -0.00048 0.00048 -0.00000 -0.00489 D121 0.00295 -0.00000 0.00031 -0.00031 -0.00000 0.00295 D122 3.14154 0.00000 0.00026 -0.00021 0.00005 -3.14159 D123 -3.14082 -0.00000 0.00041 -0.00046 -0.00005 -3.14086 D124 -0.00222 -0.00000 0.00036 -0.00036 0.00001 -0.00222 Item Value Threshold Converged? Maximum Force 0.000444 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.051345 0.000006 NO RMS Displacement 0.007323 0.000004 NO Predicted change in Energy=-8.075656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762488 -1.642134 2.627222 2 9 0 -3.564390 -1.005449 1.755717 3 9 0 -6.954540 -0.903777 -1.477726 4 8 0 -0.769385 0.269657 -1.205233 5 7 0 -2.131717 1.986768 0.760580 6 7 0 1.554290 -1.069496 0.258417 7 7 0 -1.843799 2.696350 -0.352149 8 7 0 -3.720164 3.485693 0.620255 9 7 0 8.607384 0.944103 -1.742708 10 6 0 -1.497148 -0.218867 -0.101833 11 6 0 -0.874734 -1.585624 0.307440 12 6 0 -1.377736 0.792864 1.066208 13 6 0 -2.971615 -0.419701 -0.465166 14 6 0 -0.806253 -2.541623 -0.884646 15 6 0 0.488303 -1.410104 0.915229 16 6 0 -3.935244 -0.797416 0.470626 17 6 0 -3.417140 -0.214907 -1.772166 18 6 0 2.654598 -0.967402 1.078102 19 6 0 -5.275793 -0.966569 0.162535 20 6 0 -4.751997 -0.373606 -2.133460 21 6 0 -3.256830 2.459124 1.316380 22 6 0 2.411980 -1.240906 2.401900 23 6 0 -5.660990 -0.747143 -1.153446 24 6 0 3.940703 -0.571657 0.492107 25 6 0 -2.825236 3.583523 -0.390687 26 6 0 5.139557 -0.657087 1.217072 27 6 0 3.977132 -0.092785 -0.826708 28 6 0 6.341546 -0.266682 0.648473 29 6 0 5.173639 0.298798 -1.407208 30 6 0 6.363404 0.214864 -0.669446 31 6 0 7.600116 0.616584 -1.261051 32 1 0 -1.533260 -2.008909 1.072701 33 1 0 -0.326346 1.060430 1.194524 34 1 0 -1.760688 0.385546 2.000499 35 1 0 -0.137057 -2.143533 -1.648888 36 1 0 -1.798395 -2.678850 -1.322746 37 1 0 -0.430550 -3.516893 -0.564399 38 1 0 -0.981038 1.220129 -1.279340 39 1 0 -2.685085 0.070974 -2.519261 40 1 0 -5.990711 -1.256383 0.923870 41 1 0 -5.087960 -0.212792 -3.152098 42 1 0 -3.686442 2.036335 2.213419 43 1 0 3.096046 -1.217663 3.238849 44 1 0 -2.886708 4.326479 -1.173750 45 1 0 5.139681 -1.043080 2.231380 46 1 0 3.049930 -0.030287 -1.386212 47 1 0 7.265040 -0.337186 1.214035 48 1 0 5.194710 0.671112 -2.426434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.459458 0.000000 3 F 8.772018 4.686001 0.000000 4 O 4.548549 4.266752 6.301375 0.000000 5 N 5.002970 3.463556 6.051850 2.944290 0.000000 6 N 2.562441 5.333564 8.685726 3.055335 4.814516 7 N 5.872975 4.594219 6.351968 2.787644 1.350766 8 N 7.100472 4.635072 5.842102 4.731003 2.188522 9 N 9.344908 12.813736 15.673492 9.416346 11.076185 10 C 3.818297 2.888372 5.669683 1.409180 2.451787 11 C 2.839909 3.109399 6.373050 2.396110 3.814096 12 C 3.598131 2.913899 6.360104 2.409000 1.444750 13 C 5.000074 2.372089 4.138030 2.423372 2.828247 14 C 3.950095 4.115662 6.390283 2.829740 4.996995 15 C 1.749268 4.158665 7.834444 2.983242 4.292687 16 C 5.237666 1.353614 3.594932 3.737620 3.329935 17 C 6.233851 3.618370 3.615859 2.750785 3.593674 18 C 2.536753 6.255911 9.943432 4.297394 5.633538 19 C 6.556822 2.338513 2.347890 4.868958 4.354891 20 C 7.394783 4.115256 2.358445 4.139636 4.562094 21 C 5.890123 3.505834 5.726184 4.164094 1.340863 22 C 1.712477 6.015812 10.143808 5.041259 5.810077 23 C 7.507033 3.595231 1.342745 4.996434 4.857318 24 C 3.975637 7.623078 11.076861 5.076781 6.594839 25 C 7.020472 5.119771 6.194244 3.983932 2.087105 26 C 4.702933 8.727554 12.393142 6.453063 7.750470 27 C 4.966292 8.023493 10.981028 4.775361 6.645454 28 C 6.077269 9.994966 13.480078 7.368122 8.768511 29 C 6.285070 9.383940 12.187858 5.946527 7.804920 30 C 6.759196 10.292312 13.389261 7.153095 8.794982 31 C 8.183742 11.678103 14.635452 8.376874 10.033591 32 H 2.796698 2.366207 6.092312 3.311246 4.052284 33 H 3.246851 3.881717 7.411611 2.565237 2.075035 34 H 3.297072 2.290880 6.382515 3.357504 2.058877 35 H 4.398376 4.963183 6.931404 2.533802 5.181080 36 H 4.820286 3.923767 5.455340 3.125118 5.120484 37 H 3.889024 4.638022 7.086959 3.855313 5.910992 38 H 5.147200 4.564918 6.342953 0.976569 2.464360 39 H 6.427036 4.495253 4.501464 2.331533 3.838469 40 H 6.975379 2.577202 2.611696 5.841585 5.043464 41 H 8.346934 5.199636 2.600981 4.761630 5.374616 42 H 5.787517 3.078448 5.740146 4.828826 2.128466 43 H 2.449440 6.826868 11.106704 6.074829 6.613600 44 H 7.961682 6.121314 6.632890 4.576227 3.128241 45 H 4.435693 8.717141 12.650971 6.960651 8.013517 46 H 4.892658 7.387279 10.042947 3.835347 5.960427 47 H 6.781089 10.863543 14.483199 8.412675 9.690481 48 H 7.108807 9.850029 12.287579 6.101060 8.097193 6 7 8 9 10 6 N 0.000000 7 N 5.108952 0.000000 8 N 6.978577 2.255965 0.000000 9 N 7.602974 10.687902 12.806706 0.000000 10 C 3.188201 2.946407 4.380294 10.302745 0.000000 11 C 2.483737 4.439532 5.823451 10.025627 1.556576 12 C 3.566187 2.419134 3.596827 10.373789 1.549896 13 C 4.629214 3.315798 4.121962 11.728823 1.531796 14 C 3.007643 5.366229 6.861789 10.074876 2.546631 15 C 1.297592 4.889571 6.462741 8.861512 2.528928 16 C 5.500367 4.154215 4.291116 12.854931 2.570357 17 C 5.437712 3.601009 4.417006 12.080288 2.544877 18 C 1.375858 5.975305 7.789562 6.859044 4.380588 19 C 6.831532 5.045836 4.738368 14.142957 3.860972 20 C 6.780457 4.588606 4.851990 13.429896 3.839986 21 C 6.059482 2.199300 1.324052 12.345561 3.504203 22 C 2.315067 6.418600 7.944695 7.767565 4.753370 23 C 7.359180 5.202947 4.982943 14.380335 4.326955 24 C 2.448963 6.697246 8.669913 5.391645 5.481555 25 C 6.422785 1.323548 1.353688 11.810982 4.037997 26 C 3.734065 7.904129 9.798647 4.832176 6.780664 27 C 2.828714 6.472072 8.610898 4.832539 5.523503 28 C 4.869750 8.762458 10.738674 3.509668 7.874666 29 C 4.212627 7.490383 9.662642 3.509926 6.816993 30 C 5.063407 8.580014 10.678951 2.592127 7.892946 31 C 6.457837 9.712829 11.828771 1.163551 9.208799 32 H 3.328441 4.926062 5.931096 10.930666 2.141280 33 H 2.991601 2.714976 4.210663 9.404913 2.165160 34 H 4.017596 3.298738 3.918613 11.037232 2.203308 35 H 2.766229 5.293294 7.048109 9.274026 2.819143 36 H 4.041113 5.462316 6.743148 11.026441 2.762770 37 H 3.256742 6.375477 7.826952 10.147569 3.496938 38 H 3.746327 1.945062 4.030391 9.603580 1.929664 39 H 5.195042 3.506670 4.752710 11.352764 2.709088 40 H 7.576595 5.869344 5.266389 15.001905 4.724469 41 H 7.515653 5.179517 5.457134 13.816194 4.711484 42 H 6.397929 3.226932 2.154053 12.960790 3.903759 43 H 3.358860 7.253746 8.685580 7.737182 5.766731 44 H 7.133731 2.102382 2.149424 11.994930 4.872377 45 H 4.092470 8.332284 10.079800 5.636243 7.083129 46 H 2.453915 5.696702 7.888105 5.653479 4.728754 47 H 5.836278 9.727601 11.646531 3.490833 8.861233 48 H 4.846730 7.612152 9.832556 3.491182 7.139804 11 12 13 14 15 11 C 0.000000 12 C 2.546752 0.000000 13 C 2.520556 2.521085 0.000000 14 C 1.529605 3.905282 3.060607 0.000000 15 C 1.502693 2.891014 3.854533 2.489129 0.000000 16 C 3.164588 3.069944 1.395333 3.830092 4.487853 17 C 3.559137 3.637463 1.395952 3.608051 4.889077 18 C 3.665011 4.399818 5.859687 4.278790 2.217058 19 C 4.446745 4.371164 2.449961 4.853264 5.829929 20 C 4.739214 4.794180 2.440305 4.672123 6.150575 21 C 4.801284 2.523886 3.397482 5.988098 5.399802 22 C 3.912555 4.503581 6.154473 4.780196 2.437078 23 C 5.074000 5.064064 2.795297 5.182749 6.521713 24 C 4.924497 5.520625 6.979943 5.320696 3.577861 25 C 5.568834 3.464906 4.006591 6.468207 6.133617 26 C 6.153155 6.678341 8.287183 6.581896 4.721473 27 C 5.201487 5.748227 6.965821 5.374098 4.116017 28 C 7.343746 7.802849 9.380755 7.656163 5.969843 29 C 6.563070 7.020143 8.230969 6.640796 5.501494 30 C 7.522414 7.954360 9.358792 7.684303 6.298296 31 C 8.895671 9.276262 10.652174 8.987936 7.708537 32 H 1.094738 2.806093 2.638082 2.154886 2.114257 33 H 2.844161 1.092464 3.455837 4.186651 2.616333 34 H 2.745337 1.088788 2.862564 4.219399 3.075732 35 H 2.163943 4.187297 3.522430 1.091038 2.739287 36 H 2.169285 4.235193 2.686195 1.093211 3.441982 37 H 2.164995 4.704259 4.007426 1.093098 2.733524 38 H 3.225123 2.416923 2.704500 3.786438 3.727361 39 H 3.743250 3.884053 2.131236 3.609382 4.905069 40 H 5.163487 5.049674 3.427010 5.639253 6.480843 41 H 5.621773 5.707119 3.426563 5.375668 7.005099 42 H 4.965587 2.862243 3.703770 6.233074 5.567022 43 H 4.949308 5.364449 7.153529 5.829581 3.498080 44 H 6.418328 4.447566 4.799534 7.182110 6.975881 45 H 6.337910 6.870593 8.570478 6.878182 4.847915 46 H 4.548684 5.127979 6.104013 4.629096 3.709779 47 H 8.284711 8.717594 10.373795 8.626110 6.867649 48 H 7.028874 7.443817 8.469080 6.979278 6.135832 16 17 18 19 20 16 C 0.000000 17 C 2.374419 0.000000 18 C 6.619965 6.749539 0.000000 19 C 1.385859 2.786154 7.983067 0.000000 20 C 2.761877 1.391963 8.094713 2.428489 0.000000 21 C 3.432288 4.088429 6.836873 4.140404 4.707577 22 C 6.649342 7.242523 1.373356 8.011983 8.523161 23 C 2.370303 2.387666 8.612626 1.388644 1.387885 24 C 7.879211 7.706624 1.467675 9.230838 9.082723 25 C 4.600718 4.084960 7.273021 5.197559 4.733765 26 C 9.106530 9.074587 2.508113 10.473173 10.447453 27 C 8.048929 7.455472 2.478377 9.346588 8.830863 28 C 10.292022 10.054557 3.777456 11.648542 11.437538 29 C 9.364812 8.613860 3.758404 10.642175 9.974860 30 C 10.410890 9.851891 4.266958 11.728550 11.226833 31 C 11.750005 11.060404 5.695507 13.050747 12.422410 32 H 2.756761 3.854960 4.315428 3.990166 4.828452 33 H 4.123077 4.469982 3.607172 5.447087 5.719993 34 H 2.910087 4.163818 4.709143 4.190739 5.158862 35 H 4.553086 3.807064 4.075917 5.574325 4.966399 36 H 3.364833 2.982169 5.340625 4.150935 3.833429 37 H 4.555185 4.613192 4.326182 5.523492 5.569301 38 H 3.982487 2.869982 4.853934 5.030464 4.182062 39 H 3.355059 1.084335 6.521615 3.870438 2.149097 40 H 2.154304 3.869955 8.651512 1.083850 3.414816 41 H 3.846384 2.166992 8.855012 3.404446 1.084599 42 H 3.336073 4.585358 7.107754 3.968577 5.083167 43 H 7.568270 8.278731 2.219534 8.922693 9.548085 44 H 5.482491 4.611252 7.987622 5.959005 5.146955 45 H 9.247425 9.483325 2.740697 10.619232 10.832605 46 H 7.268355 6.481207 2.665956 8.520147 7.845146 47 H 11.234359 11.092399 4.655301 12.600566 12.474623 48 H 9.690489 8.681996 4.628031 10.909454 10.005711 21 22 23 24 25 21 C 0.000000 22 C 6.855945 0.000000 23 C 4.707460 8.834995 0.000000 24 C 7.852995 2.536177 9.743261 0.000000 25 C 2.089168 7.648666 5.232396 7.988916 0.000000 26 C 8.956559 3.030567 11.057996 1.403611 9.165456 27 C 7.964626 3.767199 9.665833 1.403539 7.744518 28 C 10.000246 4.411927 12.146547 2.425182 9.996690 29 C 9.119087 4.950430 10.887955 2.425948 8.706592 30 C 10.076166 5.212119 12.072521 2.799519 9.790643 31 C 11.309791 6.616965 13.331476 4.228095 10.874200 32 H 4.795142 4.233381 4.856535 5.689205 5.923343 33 H 3.249450 3.775227 6.102353 4.622208 3.888874 34 H 2.646920 4.496401 5.142248 5.974725 4.132564 35 H 6.301606 4.870443 5.719195 4.866496 6.450468 36 H 5.957415 5.802407 4.322013 6.377398 6.414082 37 H 6.872988 4.696703 5.947772 5.375730 7.495372 38 H 3.667710 5.578601 5.078184 5.529200 3.126723 39 H 4.554371 7.205479 3.375022 7.306324 4.109558 40 H 4.629596 8.531707 2.164090 9.964349 5.930681 41 H 5.519010 9.388983 2.146742 9.742985 5.211268 42 H 1.080739 6.925791 4.793994 8.242443 3.149100 43 H 7.587732 1.081189 9.808125 2.945396 8.443133 44 H 3.134447 8.476860 5.782620 8.566234 1.081181 45 H 9.143525 2.740176 11.322505 2.164454 9.577087 46 H 7.299067 4.027700 8.743465 2.148172 6.969093 47 H 10.887587 5.077393 13.147443 3.409893 10.943526 48 H 9.414572 5.891706 11.021713 3.410995 8.771883 26 27 28 29 30 26 C 0.000000 27 C 2.417997 0.000000 28 C 1.385820 2.792285 0.000000 29 C 2.793157 1.386344 2.430966 0.000000 30 C 2.411856 2.411157 1.403309 1.402455 0.000000 31 C 3.717214 3.717240 2.451619 2.451558 1.428576 32 H 6.809901 6.135446 8.076378 7.513851 8.386749 33 H 5.729439 4.892362 6.820570 6.131797 6.995865 34 H 7.022408 6.414396 8.240119 7.726894 8.553281 35 H 6.185945 4.669914 7.125499 5.850375 6.984078 36 H 7.659856 6.347479 8.715669 7.581740 8.684202 37 H 6.509856 5.587573 7.608956 6.832040 7.752088 38 H 6.871514 5.148987 7.716690 6.224569 7.437968 39 H 8.701453 6.875804 9.572283 7.940284 9.236757 40 H 11.150246 10.187069 12.374971 11.510657 12.543022 41 H 11.130550 9.359365 12.044951 10.421458 11.725195 42 H 9.281460 8.515039 10.407376 9.727745 10.612638 43 H 2.928782 4.309341 4.260009 5.310545 5.291742 44 H 9.745404 8.170841 10.467965 9.013652 10.135299 45 H 1.085270 3.406830 2.133745 3.878288 3.390386 46 H 3.396544 1.084736 3.876926 2.149158 3.398965 47 H 2.149424 3.877461 1.085206 3.413114 2.159909 48 H 3.878439 2.150618 3.413171 1.085303 2.158938 31 32 33 34 35 31 C 0.000000 32 H 9.785610 0.000000 33 H 8.309973 3.300352 0.000000 34 H 9.915429 2.577973 1.778314 0.000000 35 H 8.223899 3.061789 4.287913 4.727625 0.000000 36 H 9.959704 2.501457 4.741919 4.520609 1.775662 37 H 9.058838 2.483965 4.904749 4.855615 1.774366 38 H 8.602372 4.032831 2.564006 3.472999 3.487562 39 H 10.376230 4.307528 4.509420 4.624034 3.486263 40 H 13.892172 4.522976 6.125839 4.663492 6.455337 41 H 12.855006 5.806104 6.571696 6.162630 5.522575 42 H 11.894285 4.722439 3.644281 2.545382 6.707223 43 H 6.625723 5.171919 4.591486 5.262286 5.932973 44 H 11.124047 6.856785 4.778206 5.184085 7.046090 45 H 4.583154 6.841309 5.947881 7.050487 6.641645 46 H 4.597640 5.564785 4.387380 5.897862 3.832975 47 H 2.673574 8.956825 7.718993 9.088708 8.139426 48 H 2.673400 8.043135 6.613997 8.249657 6.079025 36 37 38 39 40 36 H 0.000000 37 H 1.774375 0.000000 38 H 3.983967 4.822194 0.000000 39 H 3.127203 4.666605 2.400362 0.000000 40 H 4.964495 6.183870 6.007001 4.954209 0.000000 41 H 4.499912 6.269349 4.735746 2.500962 4.303203 42 H 6.188874 7.011095 4.492746 5.221458 4.220733 43 H 6.848268 5.673450 6.555873 8.260623 9.377088 44 H 7.090929 8.241512 3.645839 4.467704 6.723332 45 H 7.965203 6.705491 7.410160 9.221533 11.208957 46 H 5.524959 4.994551 4.221808 5.846747 9.411322 47 H 9.698686 8.514427 8.754424 10.635275 13.290750 48 H 7.832234 7.256039 6.305324 7.903161 11.834416 41 42 43 44 45 41 H 0.000000 42 H 5.984280 0.000000 43 H 10.432254 7.592243 0.000000 44 H 5.418889 4.166203 9.273721 0.000000 45 H 11.587746 9.347918 2.285151 10.239630 0.000000 46 H 8.329280 7.912457 4.775267 7.366833 4.298812 47 H 13.102488 11.250214 4.717586 11.424066 2.459762 48 H 10.346070 10.112711 6.329872 8.957692 4.963538 46 47 48 46 H 0.000000 47 H 4.962119 0.000000 48 H 2.484774 4.307661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864407 0.0628930 0.0602110 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.5510117267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.4967281571 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000165 0.000299 0.000577 Rot= 1.000000 0.000014 -0.000052 -0.000000 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 1353 251. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26215831 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000036382 -0.000003489 -0.000029370 2 9 0.000028626 -0.000057469 0.000032847 3 9 0.000074120 0.000018759 0.000034419 4 8 -0.000029202 -0.000090217 0.000084672 5 7 -0.000021515 -0.000178546 0.000064048 6 7 -0.000027984 -0.000106149 0.000130106 7 7 -0.000188026 0.000088309 0.000024638 8 7 0.000289135 -0.000167617 -0.000065067 9 7 -0.000093047 -0.000028110 0.000039327 10 6 0.000016290 0.000028343 -0.000001187 11 6 0.000006942 0.000100730 -0.000125952 12 6 0.000056355 0.000052017 0.000017921 13 6 -0.000019331 0.000078977 -0.000024524 14 6 -0.000012299 -0.000066684 -0.000061393 15 6 0.000019021 0.000048401 0.000029746 16 6 -0.000029025 0.000024454 0.000005475 17 6 -0.000000341 0.000003229 0.000002418 18 6 -0.000060091 0.000055822 0.000002321 19 6 0.000056148 0.000012501 0.000021943 20 6 -0.000009046 -0.000028079 0.000039280 21 6 -0.000033377 -0.000053119 0.000146947 22 6 0.000081897 -0.000009100 -0.000000967 23 6 -0.000096893 -0.000018804 -0.000092368 24 6 0.000073465 -0.000040335 0.000013346 25 6 -0.000061570 0.000245704 -0.000184869 26 6 0.000014296 0.000046029 -0.000060865 27 6 0.000005504 0.000027024 -0.000080175 28 6 -0.000114344 -0.000030511 0.000013916 29 6 -0.000002602 -0.000042375 0.000109788 30 6 0.000005233 0.000018819 -0.000051687 31 6 0.000126100 0.000041524 -0.000057613 32 1 -0.000033799 -0.000045944 0.000051306 33 1 0.000003477 0.000013772 0.000002292 34 1 -0.000029077 -0.000018604 -0.000033856 35 1 -0.000005704 0.000016119 0.000037763 36 1 0.000008498 -0.000011514 0.000000016 37 1 0.000005425 -0.000002454 -0.000014376 38 1 0.000002169 0.000058607 -0.000062924 39 1 0.000041116 0.000018033 0.000029004 40 1 -0.000005894 -0.000000635 -0.000004976 41 1 -0.000011724 0.000003089 0.000005181 42 1 -0.000020670 -0.000017067 0.000024639 43 1 0.000021134 -0.000002839 -0.000011249 44 1 0.000001056 0.000020393 -0.000021375 45 1 -0.000009693 -0.000010883 0.000030870 46 1 -0.000017076 -0.000008354 0.000016711 47 1 0.000022607 0.000006221 -0.000007277 48 1 0.000010096 0.000012021 -0.000018869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289135 RMS 0.000063569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261336 RMS 0.000041627 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.86D-06 DEPred=-8.08D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4715D-02 Trust test= 7.26D-01 RLast= 2.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00346 0.00402 0.00634 0.00687 0.00945 Eigenvalues --- 0.00987 0.01185 0.01303 0.01484 0.01675 Eigenvalues --- 0.01695 0.01710 0.01778 0.01798 0.01952 Eigenvalues --- 0.01982 0.02056 0.02062 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02176 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02260 0.02348 0.02437 0.02498 Eigenvalues --- 0.02553 0.02585 0.02666 0.03976 0.04866 Eigenvalues --- 0.05053 0.05435 0.05510 0.05639 0.05677 Eigenvalues --- 0.05953 0.06417 0.07367 0.09108 0.12656 Eigenvalues --- 0.14066 0.15897 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16152 0.16851 Eigenvalues --- 0.17112 0.18599 0.19932 0.21815 0.22234 Eigenvalues --- 0.22518 0.22625 0.23275 0.23537 0.23777 Eigenvalues --- 0.24015 0.24460 0.24552 0.24847 0.24972 Eigenvalues --- 0.24998 0.24999 0.25000 0.25140 0.26164 Eigenvalues --- 0.27378 0.27573 0.28694 0.29204 0.29331 Eigenvalues --- 0.29881 0.31886 0.32751 0.32929 0.34327 Eigenvalues --- 0.34446 0.34469 0.34498 0.34767 0.35255 Eigenvalues --- 0.35333 0.35346 0.35363 0.35398 0.35448 Eigenvalues --- 0.35548 0.35656 0.35877 0.35882 0.35960 Eigenvalues --- 0.36123 0.39218 0.40994 0.41530 0.42228 Eigenvalues --- 0.42776 0.42884 0.43975 0.45220 0.45648 Eigenvalues --- 0.46432 0.46641 0.47173 0.47406 0.47446 Eigenvalues --- 0.47655 0.47898 0.48093 0.49137 0.51670 Eigenvalues --- 0.52597 0.52767 0.55043 0.56197 0.59937 Eigenvalues --- 0.61661 0.64865 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.85895935D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68359 0.29166 0.19366 -0.10421 -0.06651 RFO-DIIS coefs: 0.00181 Iteration 1 RMS(Cart)= 0.00494301 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30564 -0.00000 -0.00023 0.00021 -0.00002 3.30562 R2 3.23611 0.00008 -0.00018 0.00054 0.00035 3.23647 R3 2.55796 0.00005 -0.00017 0.00032 0.00015 2.55811 R4 2.53742 -0.00008 0.00023 -0.00044 -0.00021 2.53721 R5 2.66296 -0.00004 0.00011 -0.00027 -0.00016 2.66280 R6 1.84545 0.00006 0.00001 0.00007 0.00008 1.84553 R7 2.55258 0.00019 -0.00024 0.00050 0.00027 2.55285 R8 2.73018 -0.00002 0.00018 -0.00029 -0.00011 2.73007 R9 2.53386 -0.00006 -0.00000 -0.00005 -0.00005 2.53381 R10 2.45209 -0.00010 0.00016 -0.00040 -0.00024 2.45185 R11 2.59999 -0.00004 -0.00006 -0.00017 -0.00023 2.59977 R12 2.50114 -0.00002 0.00005 -0.00005 0.00000 2.50114 R13 2.50209 0.00003 -0.00001 -0.00008 -0.00009 2.50200 R14 2.55810 -0.00006 -0.00004 -0.00017 -0.00020 2.55790 R15 2.19879 -0.00011 0.00003 -0.00016 -0.00013 2.19866 R16 2.94150 0.00002 -0.00038 0.00026 -0.00012 2.94138 R17 2.92888 -0.00005 0.00004 -0.00032 -0.00029 2.92859 R18 2.89467 -0.00004 0.00012 -0.00051 -0.00039 2.89428 R19 2.89054 0.00007 -0.00009 0.00023 0.00014 2.89068 R20 2.83968 0.00005 -0.00009 0.00024 0.00015 2.83983 R21 2.06875 0.00007 -0.00003 0.00033 0.00030 2.06905 R22 2.06446 0.00001 0.00000 0.00003 0.00004 2.06450 R23 2.05751 -0.00001 -0.00003 0.00011 0.00008 2.05759 R24 2.63680 0.00000 0.00019 -0.00032 -0.00013 2.63666 R25 2.63797 -0.00005 -0.00007 -0.00016 -0.00023 2.63774 R26 2.06176 -0.00002 0.00006 -0.00016 -0.00010 2.06166 R27 2.06587 -0.00001 -0.00001 0.00004 0.00002 2.06589 R28 2.06566 0.00000 0.00001 0.00001 0.00002 2.06568 R29 2.61889 -0.00002 0.00007 -0.00011 -0.00004 2.61886 R30 2.63043 0.00002 0.00005 0.00001 0.00006 2.63049 R31 2.04910 0.00001 -0.00001 0.00005 0.00004 2.04914 R32 2.59527 -0.00003 0.00008 -0.00010 -0.00002 2.59524 R33 2.77350 0.00003 -0.00007 0.00011 0.00004 2.77354 R34 2.62416 0.00004 -0.00012 0.00018 0.00006 2.62422 R35 2.04818 -0.00000 -0.00001 -0.00001 -0.00003 2.04815 R36 2.62272 -0.00002 -0.00009 0.00002 -0.00007 2.62265 R37 2.04960 0.00000 -0.00003 0.00000 -0.00003 2.04957 R38 2.04230 0.00003 -0.00005 0.00016 0.00010 2.04240 R39 2.04315 0.00001 -0.00003 0.00001 -0.00002 2.04313 R40 2.65244 -0.00005 0.00005 -0.00025 -0.00020 2.65224 R41 2.65230 0.00002 -0.00016 0.00003 -0.00013 2.65218 R42 2.04314 0.00003 -0.00006 0.00014 0.00008 2.04321 R43 2.61882 -0.00005 0.00007 -0.00014 -0.00007 2.61875 R44 2.05086 0.00003 -0.00004 0.00018 0.00014 2.05101 R45 2.61981 -0.00002 0.00009 -0.00005 0.00004 2.61985 R46 2.04985 0.00000 0.00003 0.00004 0.00007 2.04992 R47 2.65187 0.00001 -0.00007 -0.00003 -0.00010 2.65176 R48 2.05074 0.00002 -0.00003 0.00007 0.00005 2.05079 R49 2.65025 -0.00003 -0.00001 -0.00015 -0.00015 2.65010 R50 2.05092 0.00002 -0.00005 0.00009 0.00004 2.05097 R51 2.69962 0.00004 0.00001 0.00020 0.00022 2.69983 A1 1.56192 0.00002 -0.00003 0.00008 0.00005 1.56197 A2 1.85970 0.00010 -0.00050 0.00102 0.00053 1.86022 A3 2.09109 0.00013 -0.00005 0.00034 0.00030 2.09139 A4 1.91268 -0.00007 0.00008 -0.00027 -0.00020 1.91248 A5 2.26703 -0.00006 -0.00011 0.00009 -0.00002 2.26701 A6 1.95508 0.00009 -0.00023 0.00059 0.00036 1.95544 A7 1.79061 0.00016 -0.00054 0.00114 0.00060 1.79121 A8 1.78987 0.00026 -0.00082 0.00175 0.00093 1.79080 A9 1.87944 -0.00000 -0.00047 0.00051 0.00003 1.87948 A10 1.90076 0.00002 -0.00037 0.00070 0.00033 1.90109 A11 1.93568 -0.00000 -0.00009 0.00028 0.00019 1.93587 A12 1.92220 -0.00000 -0.00002 0.00014 0.00012 1.92232 A13 1.90937 0.00001 0.00054 -0.00068 -0.00014 1.90922 A14 1.91612 -0.00002 0.00039 -0.00091 -0.00052 1.91561 A15 1.94096 0.00002 0.00003 -0.00000 0.00003 1.94100 A16 1.94603 0.00001 -0.00029 0.00040 0.00012 1.94614 A17 1.85748 -0.00001 0.00017 -0.00018 -0.00001 1.85746 A18 1.92582 -0.00001 -0.00016 0.00019 0.00003 1.92585 A19 1.90717 0.00000 0.00018 -0.00009 0.00008 1.90725 A20 1.88395 -0.00001 0.00009 -0.00035 -0.00027 1.88368 A21 1.91750 0.00002 -0.00006 0.00007 0.00001 1.91751 A22 1.90150 0.00002 0.00001 0.00035 0.00035 1.90185 A23 1.88296 -0.00003 -0.00005 -0.00019 -0.00024 1.88272 A24 1.89921 -0.00000 0.00002 0.00000 0.00002 1.89924 A25 1.95561 -0.00002 0.00016 -0.00062 -0.00046 1.95514 A26 1.90639 0.00002 -0.00008 0.00042 0.00034 1.90674 A27 2.14263 -0.00001 0.00029 -0.00067 -0.00038 2.14225 A28 2.10605 -0.00003 -0.00020 0.00035 0.00015 2.10620 A29 2.03446 0.00004 -0.00008 0.00032 0.00023 2.03469 A30 1.92338 -0.00006 0.00021 -0.00082 -0.00061 1.92277 A31 1.92852 0.00002 -0.00002 0.00018 0.00015 1.92867 A32 1.92270 0.00002 -0.00002 0.00024 0.00023 1.92293 A33 1.89836 0.00002 -0.00007 0.00022 0.00015 1.89851 A34 1.89647 0.00001 -0.00008 0.00008 -0.00000 1.89647 A35 1.89372 -0.00001 -0.00002 0.00011 0.00009 1.89381 A36 1.98389 -0.00005 0.00017 -0.00037 -0.00020 1.98369 A37 2.12061 0.00009 -0.00019 0.00063 0.00044 2.12105 A38 2.17863 -0.00003 0.00001 -0.00026 -0.00024 2.17839 A39 2.08186 0.00001 0.00023 -0.00040 -0.00017 2.08169 A40 2.04577 0.00002 -0.00021 0.00053 0.00032 2.04609 A41 2.15553 -0.00003 -0.00002 -0.00013 -0.00015 2.15538 A42 2.13217 -0.00001 0.00008 -0.00022 -0.00014 2.13204 A43 2.05816 -0.00005 0.00023 -0.00056 -0.00033 2.05782 A44 2.09284 0.00006 -0.00031 0.00078 0.00047 2.09330 A45 2.00227 -0.00001 0.00005 -0.00012 -0.00007 2.00220 A46 2.07479 -0.00001 -0.00007 -0.00015 -0.00022 2.07457 A47 2.20603 0.00002 0.00001 0.00028 0.00029 2.20632 A48 2.04847 0.00002 -0.00001 0.00009 0.00008 2.04855 A49 2.11125 0.00000 -0.00005 0.00009 0.00004 2.11129 A50 2.12347 -0.00002 0.00006 -0.00018 -0.00012 2.12335 A51 2.06631 0.00000 -0.00005 0.00012 0.00007 2.06638 A52 2.12224 0.00001 -0.00008 0.00015 0.00007 2.12231 A53 2.09463 -0.00001 0.00013 -0.00028 -0.00014 2.09449 A54 1.92712 -0.00011 0.00043 -0.00085 -0.00042 1.92670 A55 2.14099 0.00006 -0.00006 0.00040 0.00034 2.14133 A56 2.21504 0.00005 -0.00038 0.00046 0.00008 2.21511 A57 1.92160 -0.00005 0.00003 -0.00017 -0.00015 1.92145 A58 2.10902 0.00004 -0.00017 0.00040 0.00023 2.10924 A59 2.25249 0.00000 0.00015 -0.00023 -0.00008 2.25241 A60 2.06879 -0.00001 -0.00004 0.00001 -0.00003 2.06876 A61 2.08497 0.00002 -0.00004 0.00017 0.00013 2.08510 A62 2.12942 -0.00001 0.00008 -0.00018 -0.00010 2.12933 A63 2.12448 0.00000 0.00014 0.00007 0.00021 2.12469 A64 2.08278 -0.00001 -0.00005 -0.00013 -0.00018 2.08260 A65 2.07592 0.00000 -0.00009 0.00006 -0.00003 2.07589 A66 2.00428 -0.00024 0.00083 -0.00176 -0.00092 2.00336 A67 2.12217 0.00012 -0.00039 0.00087 0.00048 2.12265 A68 2.15671 0.00013 -0.00044 0.00089 0.00044 2.15715 A69 2.10802 -0.00000 0.00005 -0.00003 0.00002 2.10805 A70 2.09957 -0.00001 0.00005 -0.00017 -0.00012 2.09944 A71 2.07552 0.00001 -0.00009 0.00019 0.00010 2.07562 A72 2.10857 -0.00002 0.00009 -0.00024 -0.00015 2.10842 A73 2.07389 -0.00001 0.00007 -0.00033 -0.00026 2.07362 A74 2.10073 0.00004 -0.00016 0.00057 0.00041 2.10114 A75 2.08922 0.00003 -0.00001 0.00022 0.00021 2.08943 A76 2.10130 0.00000 -0.00004 0.00019 0.00015 2.10145 A77 2.09264 -0.00003 0.00005 -0.00042 -0.00037 2.09228 A78 2.08863 0.00003 -0.00003 0.00036 0.00033 2.08896 A79 2.10237 -0.00001 -0.00003 0.00004 0.00001 2.10238 A80 2.09218 -0.00003 0.00006 -0.00039 -0.00034 2.09184 A81 2.09597 -0.00004 -0.00001 -0.00038 -0.00039 2.09558 A82 2.09313 0.00002 0.00004 0.00010 0.00014 2.09327 A83 2.09408 0.00002 -0.00003 0.00028 0.00024 2.09432 A84 3.14152 0.00000 -0.00019 0.00160 0.00141 3.14293 A85 3.14120 -0.00000 -0.00004 0.00013 0.00008 3.14128 D1 0.00484 0.00001 0.00018 0.00034 0.00052 0.00536 D2 -3.12621 0.00000 0.00001 0.00031 0.00032 -3.12589 D3 -0.00440 -0.00000 -0.00049 0.00054 0.00005 -0.00436 D4 3.12528 0.00000 -0.00022 0.00015 -0.00007 3.12521 D5 -2.84981 -0.00002 0.00066 -0.00207 -0.00141 -2.85123 D6 -0.76569 -0.00001 0.00016 -0.00123 -0.00107 -0.76675 D7 1.34477 -0.00002 0.00035 -0.00173 -0.00137 1.34340 D8 3.00286 0.00001 0.00024 0.00042 0.00066 3.00352 D9 0.01352 0.00001 0.00072 -0.00057 0.00015 0.01367 D10 -1.01522 -0.00000 0.00132 -0.00007 0.00125 -1.01396 D11 1.06381 0.00002 0.00132 0.00018 0.00150 1.06532 D12 3.13148 0.00003 0.00120 0.00077 0.00197 3.13345 D13 1.93905 0.00000 0.00075 0.00112 0.00188 1.94092 D14 -2.26511 0.00002 0.00075 0.00138 0.00213 -2.26298 D15 -0.19744 0.00004 0.00063 0.00197 0.00260 -0.19485 D16 -0.02090 -0.00001 -0.00079 0.00073 -0.00006 -0.02095 D17 3.12952 0.00000 -0.00019 -0.00000 -0.00019 3.12933 D18 -2.99012 -0.00003 -0.00025 -0.00042 -0.00067 -2.99079 D19 0.16030 -0.00002 0.00034 -0.00115 -0.00081 0.15949 D20 -0.00380 -0.00002 0.00019 -0.00112 -0.00093 -0.00473 D21 3.12685 -0.00001 0.00037 -0.00109 -0.00072 3.12613 D22 0.00028 0.00002 -0.00060 0.00159 0.00099 0.00127 D23 -3.12719 0.00001 -0.00020 0.00052 0.00032 -3.12686 D24 -0.00217 -0.00001 -0.00045 0.00027 -0.00019 -0.00236 D25 3.13210 -0.00000 -0.00020 0.00009 -0.00011 3.13199 D26 0.01805 0.00001 0.00046 -0.00050 -0.00004 0.01801 D27 -3.13283 -0.00000 -0.00017 0.00027 0.00011 -3.13273 D28 -0.00980 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13927 -0.00000 -0.00025 0.00032 0.00007 3.13934 D30 -0.93620 0.00002 0.00383 0.00023 0.00405 -0.93215 D31 1.22127 0.00003 0.00344 0.00077 0.00420 1.22548 D32 -3.01165 0.00001 0.00349 0.00045 0.00394 -3.00771 D33 -3.00663 -0.00001 0.00456 -0.00099 0.00357 -3.00306 D34 -0.84915 0.00001 0.00417 -0.00045 0.00372 -0.84543 D35 1.20111 -0.00001 0.00423 -0.00077 0.00346 1.20456 D36 1.16903 0.00002 0.00375 0.00048 0.00422 1.17325 D37 -2.95668 0.00003 0.00336 0.00102 0.00437 -2.95231 D38 -0.90642 0.00001 0.00341 0.00070 0.00411 -0.90231 D39 1.23559 0.00005 0.00177 0.00028 0.00205 1.23764 D40 -0.84484 0.00001 0.00179 -0.00018 0.00161 -0.84324 D41 -2.95477 0.00000 0.00176 -0.00031 0.00145 -2.95331 D42 -2.99029 0.00006 0.00097 0.00140 0.00236 -2.98792 D43 1.21247 0.00002 0.00098 0.00093 0.00191 1.21438 D44 -0.89746 0.00001 0.00096 0.00080 0.00176 -0.89569 D45 -0.88682 0.00005 0.00187 0.00006 0.00193 -0.88489 D46 -2.96725 0.00001 0.00188 -0.00040 0.00149 -2.96576 D47 1.20601 0.00001 0.00186 -0.00053 0.00133 1.20734 D48 -3.05379 -0.00004 -0.00186 -0.00051 -0.00237 -3.05616 D49 0.07660 -0.00003 -0.00178 -0.00016 -0.00194 0.07466 D50 1.15879 -0.00004 -0.00156 -0.00089 -0.00244 1.15635 D51 -1.99401 -0.00003 -0.00147 -0.00053 -0.00201 -1.99602 D52 -0.95243 -0.00003 -0.00212 -0.00006 -0.00218 -0.95461 D53 2.17796 -0.00002 -0.00204 0.00029 -0.00174 2.17621 D54 1.11614 0.00001 -0.00102 0.00057 -0.00045 1.11569 D55 -0.98235 0.00001 -0.00105 0.00071 -0.00034 -0.98269 D56 -3.07463 -0.00000 -0.00100 0.00030 -0.00070 -3.07533 D57 -1.05282 -0.00001 -0.00056 -0.00009 -0.00065 -1.05346 D58 3.13188 -0.00001 -0.00059 0.00005 -0.00054 3.13134 D59 1.03960 -0.00003 -0.00054 -0.00036 -0.00089 1.03871 D60 -3.12162 0.00001 -0.00069 0.00029 -0.00040 -3.12202 D61 1.06307 0.00001 -0.00071 0.00043 -0.00028 1.06279 D62 -1.02920 -0.00000 -0.00066 0.00002 -0.00064 -1.02985 D63 1.88473 -0.00003 -0.00059 -0.00193 -0.00252 1.88221 D64 -1.24511 -0.00004 -0.00078 -0.00196 -0.00274 -1.24785 D65 -2.23242 0.00000 -0.00086 -0.00151 -0.00237 -2.23478 D66 0.92093 -0.00001 -0.00105 -0.00154 -0.00259 0.91834 D67 -0.14947 -0.00001 -0.00068 -0.00172 -0.00241 -0.15188 D68 3.00388 -0.00002 -0.00088 -0.00175 -0.00263 3.00125 D69 -0.00635 -0.00002 -0.00022 -0.00019 -0.00041 -0.00676 D70 3.12651 0.00001 -0.00015 0.00047 0.00032 3.12683 D71 -3.13716 -0.00003 -0.00030 -0.00053 -0.00083 -3.13799 D72 -0.00431 -0.00000 -0.00023 0.00013 -0.00010 -0.00440 D73 -3.12861 -0.00001 0.00027 -0.00071 -0.00045 -3.12905 D74 0.01953 -0.00001 0.00033 -0.00075 -0.00041 0.01912 D75 0.00245 0.00000 0.00035 -0.00039 -0.00004 0.00241 D76 -3.13260 -0.00000 0.00041 -0.00042 -0.00001 -3.13260 D77 3.13585 0.00003 0.00004 0.00078 0.00082 3.13668 D78 -0.00313 0.00003 0.00002 0.00061 0.00063 -0.00250 D79 0.00283 0.00000 -0.00003 0.00014 0.00011 0.00294 D80 -3.13615 -0.00001 -0.00005 -0.00003 -0.00008 -3.13623 D81 0.00071 0.00000 -0.00021 0.00037 0.00016 0.00087 D82 -3.14076 -0.00000 -0.00003 -0.00012 -0.00015 -3.14091 D83 3.13563 0.00001 -0.00027 0.00039 0.00012 3.13575 D84 -0.00584 0.00000 -0.00009 -0.00010 -0.00019 -0.00603 D85 0.00336 -0.00001 0.00072 -0.00130 -0.00058 0.00278 D86 -3.12507 -0.00001 0.00042 -0.00087 -0.00045 -3.12552 D87 3.12958 0.00000 0.00028 -0.00014 0.00014 3.12972 D88 0.00115 0.00000 -0.00002 0.00028 0.00027 0.00142 D89 -2.95807 -0.00001 -0.00033 -0.00102 -0.00135 -2.95941 D90 0.18524 -0.00001 -0.00060 -0.00031 -0.00091 0.18433 D91 0.19947 -0.00003 0.00012 -0.00222 -0.00209 0.19737 D92 -2.94041 -0.00002 -0.00015 -0.00151 -0.00165 -2.94206 D93 -3.14103 0.00000 -0.00013 0.00036 0.00023 -3.14079 D94 0.00064 0.00000 0.00018 -0.00017 0.00001 0.00065 D95 -0.00206 0.00001 -0.00010 0.00054 0.00043 -0.00163 D96 3.13960 0.00001 0.00020 0.00000 0.00021 3.13981 D97 3.13933 -0.00001 0.00025 -0.00061 -0.00037 3.13896 D98 -0.00233 -0.00000 -0.00007 -0.00007 -0.00014 -0.00247 D99 -0.00238 -0.00000 0.00006 -0.00013 -0.00007 -0.00245 D100 3.13914 0.00000 -0.00025 0.00041 0.00016 3.13930 D101 -3.13136 0.00000 -0.00025 0.00051 0.00026 -3.13110 D102 0.02340 0.00000 -0.00021 0.00048 0.00027 0.02366 D103 0.00853 -0.00000 0.00002 -0.00020 -0.00018 0.00835 D104 -3.11990 -0.00001 0.00006 -0.00023 -0.00017 -3.12008 D105 3.13320 -0.00001 0.00025 -0.00055 -0.00030 3.13290 D106 -0.00476 -0.00000 0.00021 -0.00054 -0.00034 -0.00509 D107 -0.00673 0.00000 -0.00002 0.00014 0.00013 -0.00660 D108 3.13851 0.00000 -0.00006 0.00015 0.00009 3.13860 D109 -0.00462 0.00000 -0.00003 0.00016 0.00014 -0.00449 D110 -3.13953 -0.00000 0.00006 -0.00006 -0.00001 -3.13953 D111 3.12398 0.00000 -0.00007 0.00019 0.00012 3.12411 D112 -0.01092 0.00000 0.00002 -0.00003 -0.00002 -0.01093 D113 0.00106 -0.00000 0.00003 -0.00006 -0.00003 0.00104 D114 -3.13830 0.00000 -0.00007 0.00009 0.00002 -3.13827 D115 3.13896 -0.00000 0.00007 -0.00006 0.00001 3.13897 D116 -0.00040 0.00000 -0.00003 0.00009 0.00006 -0.00034 D117 -0.00118 -0.00000 0.00004 -0.00007 -0.00003 -0.00121 D118 -3.13983 -0.00000 0.00016 -0.00027 -0.00011 -3.13994 D119 3.13375 0.00000 -0.00005 0.00016 0.00011 3.13387 D120 -0.00489 0.00000 0.00008 -0.00004 0.00003 -0.00486 D121 0.00295 -0.00000 -0.00004 0.00002 -0.00002 0.00293 D122 -3.14159 0.00000 -0.00016 0.00022 0.00006 -3.14153 D123 -3.14086 -0.00000 0.00006 -0.00013 -0.00007 -3.14093 D124 -0.00222 0.00000 -0.00007 0.00007 0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000261 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.019347 0.000006 NO RMS Displacement 0.004942 0.000004 NO Predicted change in Energy=-1.927314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759375 -1.640031 2.625591 2 9 0 -3.557619 -1.008777 1.755634 3 9 0 -6.957099 -0.902764 -1.468139 4 8 0 -0.770978 0.269239 -1.211043 5 7 0 -2.131606 1.986412 0.757869 6 7 0 1.555099 -1.070712 0.257588 7 7 0 -1.849420 2.695693 -0.356691 8 7 0 -3.721327 3.483971 0.623383 9 7 0 8.609326 0.941566 -1.739186 10 6 0 -1.496652 -0.218369 -0.105972 11 6 0 -0.874152 -1.585204 0.302663 12 6 0 -1.375013 0.793684 1.061357 13 6 0 -2.971816 -0.418735 -0.465844 14 6 0 -0.803355 -2.539894 -0.890432 15 6 0 0.487880 -1.409798 0.912936 16 6 0 -3.932584 -0.798221 0.472065 17 6 0 -3.420764 -0.212267 -1.771279 18 6 0 2.654044 -0.967222 1.078723 19 6 0 -5.273869 -0.967440 0.167325 20 6 0 -4.756542 -0.371132 -2.129198 21 6 0 -3.254555 2.458264 1.318390 22 6 0 2.409476 -1.239293 2.402444 23 6 0 -5.662773 -0.746345 -1.147321 24 6 0 3.940927 -0.572432 0.493746 25 6 0 -2.831396 3.582413 -0.391758 26 6 0 5.138658 -0.654922 1.220698 27 6 0 3.978985 -0.096952 -0.826179 28 6 0 6.341181 -0.265142 0.652892 29 6 0 5.176191 0.294000 -1.405716 30 6 0 6.364960 0.212991 -0.666177 31 6 0 7.602391 0.614200 -1.256899 32 1 0 -1.533636 -2.009701 1.066649 33 1 0 -0.323538 1.062436 1.186632 34 1 0 -1.755130 0.385794 1.996607 35 1 0 -0.133494 -2.139864 -1.653000 36 1 0 -1.794764 -2.677545 -1.330087 37 1 0 -0.426954 -3.515196 -0.571059 38 1 0 -0.983015 1.219574 -1.286358 39 1 0 -2.690489 0.075022 -2.519609 40 1 0 -5.986638 -1.258748 0.930085 41 1 0 -5.095433 -0.208915 -3.146627 42 1 0 -3.680199 2.035857 2.217564 43 1 0 3.092374 -1.215153 3.240307 44 1 0 -2.896946 4.324951 -1.174947 45 1 0 5.137420 -1.038191 2.236119 46 1 0 3.052414 -0.036727 -1.387044 47 1 0 7.263964 -0.333311 1.219944 48 1 0 5.198687 0.663754 -2.425866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448791 0.000000 3 F 8.766194 4.686194 0.000000 4 O 4.550500 4.266130 6.301411 0.000000 5 N 4.999724 3.464132 6.048788 2.945608 0.000000 6 N 2.562174 5.328027 8.686994 3.059900 4.815401 7 N 5.873527 4.593796 6.346070 2.789379 1.350908 8 N 7.095134 4.636117 5.838504 4.733305 2.188146 9 N 9.345461 12.808285 15.677646 9.419186 11.076759 10 C 3.817357 2.887544 5.669249 1.409094 2.451622 11 C 2.840319 3.105542 6.372104 2.396019 3.813770 12 C 3.595192 2.914559 6.358928 2.409088 1.444693 13 C 4.997031 2.371979 4.137796 2.423286 2.826334 14 C 3.951492 4.114846 6.393943 2.827555 4.996858 15 C 1.749257 4.151749 7.832900 2.985830 4.291852 16 C 5.230755 1.353692 3.594859 3.737389 3.328572 17 C 6.232538 3.618325 3.615847 2.750832 3.590642 18 C 2.536777 6.248575 9.943074 4.301470 5.632880 19 C 6.549465 2.338792 2.347805 4.868809 4.352908 20 C 7.392121 4.115328 2.358407 4.139783 4.558888 21 C 5.883573 3.507621 5.724516 4.166295 1.340837 22 C 1.712664 6.006473 10.140384 5.044625 5.807859 23 C 7.501835 3.595510 1.342636 4.996512 4.854571 24 C 3.975777 7.616492 11.078135 5.081020 6.594929 25 C 7.019399 5.120325 6.188444 3.986687 2.087719 26 C 4.703433 8.719897 12.393490 6.456875 7.749038 27 C 4.966054 8.018578 10.984507 4.779579 6.647476 28 C 6.077698 9.987756 13.481453 7.371745 8.767476 29 C 6.284916 9.379275 12.192328 5.950406 7.807000 30 C 6.759586 10.286664 13.392733 7.156931 8.795712 31 C 8.184263 11.672842 14.639828 8.380598 10.034588 32 H 2.797294 2.360733 6.088055 3.311057 4.052387 33 H 3.247557 3.882392 7.410395 2.564803 2.075254 34 H 3.289730 2.291695 6.381640 3.357255 2.058685 35 H 4.399248 4.962134 6.937303 2.530907 5.179854 36 H 4.821561 3.926082 5.460641 3.121834 5.121086 37 H 3.891297 4.636454 7.090299 3.853555 5.910972 38 H 5.149427 4.565945 6.342479 0.976610 2.467016 39 H 6.427756 4.494913 4.501735 2.331220 3.835053 40 H 6.966263 2.577625 2.611512 5.841428 5.042023 41 H 8.345379 5.199693 2.600875 4.761934 5.371110 42 H 5.778274 3.081915 5.740903 4.831133 2.128684 43 H 2.449751 6.816836 11.102205 6.078111 6.610786 44 H 7.962021 6.121556 6.625693 4.579284 3.128943 45 H 4.436347 8.708354 12.649792 6.964299 8.010754 46 H 4.891814 7.383350 10.047236 3.839651 5.963875 47 H 6.781817 10.855869 14.484085 8.416238 9.688723 48 H 7.108595 9.846583 12.293671 6.104780 8.100542 6 7 8 9 10 6 N 0.000000 7 N 5.114088 0.000000 8 N 6.979944 2.255208 0.000000 9 N 7.602531 10.694560 12.809784 0.000000 10 C 3.189334 2.946025 4.380464 10.302602 0.000000 11 C 2.483545 4.439817 5.822869 10.024473 1.556511 12 C 3.564769 2.419413 3.596478 10.370725 1.549744 13 C 4.630485 3.312304 4.120595 11.730075 1.531589 14 C 3.006452 5.365679 6.862445 10.071718 2.546667 15 C 1.297466 4.891828 6.461443 8.861182 2.529040 16 C 5.498629 4.151367 4.290070 12.853637 2.569849 17 C 5.441732 3.595333 4.414399 12.085339 2.544699 18 C 1.375737 5.979845 7.788826 6.859262 4.380931 19 C 6.830346 5.041825 4.736395 14.142920 3.860463 20 C 6.784024 4.582418 4.848730 13.435837 3.839748 21 C 6.059022 2.199243 1.324004 12.345072 3.504768 22 C 2.314905 6.421459 7.941097 7.768358 4.753132 23 C 7.360480 5.197537 4.979978 14.383746 4.326631 24 C 2.448719 6.703133 8.670718 5.391857 5.481996 25 C 6.427641 1.323548 1.353580 11.818619 4.038461 26 C 3.733946 7.908730 9.797273 4.832724 6.780705 27 C 2.828070 6.479938 8.615048 4.832407 5.524133 28 C 4.869475 8.767653 10.738286 3.510365 7.874623 29 C 4.212045 7.498520 9.667419 3.509552 6.817528 30 C 5.063200 8.586945 10.681548 2.592171 7.893341 31 C 6.457735 9.720068 11.832060 1.163480 9.209256 32 H 3.328148 4.926089 5.929833 10.929884 2.141326 33 H 2.990439 2.716190 4.210232 9.400590 2.165060 34 H 4.012881 3.298868 3.917956 11.031182 2.202876 35 H 2.764919 5.292205 7.048545 9.270358 2.818446 36 H 4.040323 5.460969 6.744773 11.023176 2.763128 37 H 3.254335 6.375305 7.827383 10.143057 3.497089 38 H 3.751160 1.947786 4.033976 9.607046 1.929977 39 H 5.201015 3.500505 4.749943 11.359832 2.708684 40 H 7.573996 5.866002 5.264892 15.000285 4.723958 41 H 7.520701 5.172726 5.453306 13.824793 4.711358 42 H 6.395359 3.227061 2.154098 12.957073 3.904898 43 H 3.358674 7.256338 8.680817 7.738446 5.766309 44 H 7.140451 2.102697 2.149614 12.006663 4.872914 45 H 4.092512 8.335495 10.076123 5.637076 7.082965 46 H 2.452732 5.705763 7.894346 5.653346 4.729497 47 H 5.836183 9.732133 11.644920 3.491671 8.861132 48 H 4.846136 7.621422 9.839624 3.490152 7.140561 11 12 13 14 15 11 C 0.000000 12 C 2.546682 0.000000 13 C 2.520208 2.520334 0.000000 14 C 1.529680 3.904999 3.062975 0.000000 15 C 1.502775 2.889244 3.853925 2.489285 0.000000 16 C 3.162601 3.069625 1.395263 3.831696 4.484294 17 C 3.559694 3.636050 1.395831 3.611727 4.890459 18 C 3.665015 4.397089 5.859763 4.278373 2.217120 19 C 4.444937 4.370576 2.449782 4.855611 5.826609 20 C 4.739290 4.792825 2.440134 4.676084 6.151209 21 C 4.800797 2.523801 3.397140 5.989062 5.397418 22 C 3.912920 4.500430 6.152942 4.780886 2.437260 23 C 5.073168 5.063086 2.795172 5.186208 6.520381 24 C 4.924145 5.517941 6.980720 5.319310 3.577769 25 C 5.569317 3.465488 4.004297 6.468715 6.135307 26 C 6.153218 6.674711 8.287340 6.581603 4.721683 27 C 5.200203 5.746419 6.967570 5.370556 4.115325 28 C 7.343449 7.799206 9.381209 7.655112 5.969840 29 C 6.561754 7.018149 8.232944 6.637126 5.500848 30 C 7.521761 7.951651 9.360267 7.682018 6.298183 31 C 8.895021 9.273636 10.653947 8.985498 7.708503 32 H 1.094894 2.807874 2.635919 2.155129 2.114247 33 H 2.845097 1.092484 3.455130 4.185833 2.616343 34 H 2.744158 1.088832 2.862038 4.219066 3.070763 35 H 2.163524 4.185070 3.525294 1.090985 2.739184 36 H 2.169472 4.236110 2.689719 1.093224 3.442209 37 H 2.165236 4.704259 4.009422 1.093111 2.733472 38 H 3.225464 2.418018 2.704188 3.784525 3.730150 39 H 3.744416 3.882045 2.130937 3.612932 4.908064 40 H 5.161178 5.049435 3.426863 5.641103 6.476303 41 H 5.622364 5.705598 3.426421 5.380131 7.006822 42 H 4.965161 2.862461 3.705065 6.234850 5.563045 43 H 4.949749 5.361045 7.151520 5.830493 3.498275 44 H 6.419109 4.448278 4.796977 7.182630 6.978800 45 H 6.338491 6.866412 8.569950 6.879188 4.848414 46 H 4.546516 5.127023 6.106218 4.623789 3.708378 47 H 8.284780 8.713622 10.374024 8.625795 6.867925 48 H 7.027236 7.442523 8.471753 6.974627 6.135057 16 17 18 19 20 16 C 0.000000 17 C 2.374426 0.000000 18 C 6.616665 6.752463 0.000000 19 C 1.385838 2.786122 7.980129 0.000000 20 C 2.761862 1.391994 8.097090 2.428421 0.000000 21 C 3.432301 4.087226 6.833954 4.139811 4.706092 22 C 6.643992 7.243372 1.373343 8.006463 8.522986 23 C 2.370371 2.387712 8.612404 1.388677 1.387848 24 C 7.876777 7.710677 1.467694 9.229033 9.086601 25 C 4.598779 4.080445 7.276782 5.194172 4.728150 26 C 9.103209 9.078082 2.508186 10.470338 10.450709 27 C 8.047990 7.460751 2.478203 9.346664 8.836429 28 C 10.289175 10.058577 3.777464 11.646390 11.441622 29 C 9.364229 8.619604 3.758237 10.642812 9.981233 30 C 10.409493 9.857103 4.267140 11.728192 11.232517 31 C 11.749039 11.066055 5.695803 13.050981 12.428798 32 H 2.752483 3.853032 4.315503 3.985528 4.825502 33 H 4.122846 4.468435 3.605156 5.446574 5.718511 34 H 2.909885 4.162809 4.702550 4.190351 5.157875 35 H 4.555106 3.812579 4.075263 5.577779 4.972701 36 H 3.368959 2.985987 5.340362 4.155824 3.838000 37 H 4.556259 4.616575 4.325102 5.525293 5.572994 38 H 3.982902 2.868438 4.858382 5.030672 4.180937 39 H 3.354917 1.084358 6.526738 3.870426 2.149430 40 H 2.154300 3.869910 8.646876 1.083837 3.414705 41 H 3.846352 2.167050 8.859063 3.404332 1.084584 42 H 3.338033 4.586091 7.101976 3.970272 5.083939 43 H 7.562211 8.279054 2.219470 8.916199 9.547221 44 H 5.480154 4.606120 7.993723 5.954902 5.140222 45 H 9.243075 9.485984 2.740758 10.615077 10.834733 46 H 7.268175 6.486947 2.665432 8.521109 7.851269 47 H 11.231125 11.096192 4.655444 12.597913 12.478412 48 H 9.691000 8.688546 4.627898 10.911456 10.013270 21 22 23 24 25 21 C 0.000000 22 C 6.850427 0.000000 23 C 4.706248 8.832046 0.000000 24 C 7.851122 2.536370 9.744455 0.000000 25 C 2.089828 7.650043 5.227401 7.994449 0.000000 26 C 8.952513 3.030915 11.058336 1.403504 9.169340 27 C 7.965702 3.767267 9.668937 1.403471 7.752919 28 C 9.996898 4.412279 12.147726 2.425072 10.001557 29 C 9.120432 4.950533 10.891843 2.425806 8.715689 30 C 10.075456 5.212621 12.075520 2.799687 9.798024 31 C 11.309552 6.617597 13.335205 4.228377 10.882219 32 H 4.794544 4.233912 4.852577 5.689007 5.923080 33 H 3.249085 3.774324 6.101349 4.619366 3.889853 34 H 2.646391 4.488825 5.141566 5.968404 4.132918 35 H 6.301822 4.870764 5.724555 4.864798 6.450881 36 H 5.960030 5.803102 4.327173 6.376208 6.414214 37 H 6.873687 4.697531 5.950833 5.373273 7.495969 38 H 3.671371 5.582318 5.077825 5.534009 3.130469 39 H 4.552829 7.208583 3.375247 7.312673 4.104802 40 H 4.629389 8.524257 2.164038 9.960822 5.927872 41 H 5.517159 9.390288 2.146609 9.748859 5.204741 42 H 1.080793 6.917002 4.795174 8.237492 3.149740 43 H 7.580981 1.081179 9.804268 2.945629 8.443909 44 H 3.135144 8.480368 5.776556 8.574695 1.081223 45 H 9.137432 2.740398 11.321528 2.164345 9.579027 46 H 7.302206 4.027375 8.747315 2.147977 6.979112 47 H 10.883098 5.077910 13.148197 3.409857 10.947456 48 H 9.417909 5.891847 11.026984 3.410902 8.782847 26 27 28 29 30 26 C 0.000000 27 C 2.417824 0.000000 28 C 1.385783 2.792115 0.000000 29 C 2.792832 1.386365 2.430577 0.000000 30 C 2.411926 2.411335 1.403253 1.402373 0.000000 31 C 3.717410 3.717570 2.451774 2.451759 1.428691 32 H 6.810188 6.134362 8.076350 7.512750 8.386350 33 H 5.725912 4.889509 6.816585 6.128441 6.992172 34 H 7.014944 6.409465 8.232833 7.721880 8.547288 35 H 6.185368 4.665791 7.124123 5.846161 6.981378 36 H 7.659625 6.344255 8.714672 7.578260 8.681997 37 H 6.509040 5.582274 7.607139 6.826556 7.748453 38 H 6.875605 5.154265 7.720681 6.229506 7.442483 39 H 8.707368 6.883253 9.578703 7.948168 9.244209 40 H 11.145460 10.185671 12.370902 11.509811 12.540975 41 H 11.135935 9.367074 12.051375 10.430242 11.733338 42 H 9.273956 8.513304 10.400521 9.726143 10.608676 43 H 2.929157 4.309613 4.260515 5.310872 5.292451 44 H 9.752394 8.182500 10.476304 9.026482 10.146426 45 H 1.085346 3.406694 2.133836 3.878040 3.390521 46 H 3.396306 1.084772 3.876789 2.149455 3.399259 47 H 2.149503 3.877315 1.085230 3.412683 2.159655 48 H 3.878136 2.150662 3.412754 1.085325 2.158676 31 32 33 34 35 31 C 0.000000 32 H 9.785230 0.000000 33 H 8.306150 3.304052 0.000000 34 H 9.909625 2.579202 1.778583 0.000000 35 H 8.221051 3.061671 4.284198 4.725281 0.000000 36 H 9.957283 2.501708 4.741924 4.522445 1.775724 37 H 9.054981 2.484622 4.904579 4.855377 1.774332 38 H 8.606773 4.033366 2.564231 3.474077 3.484527 39 H 10.384052 4.306463 4.507069 4.622519 3.492128 40 H 13.890737 4.517943 6.125718 4.663438 6.458173 41 H 12.864032 5.803526 6.569965 6.161506 5.529947 42 H 11.890746 4.722168 3.643835 2.545077 6.707982 43 H 6.626587 5.172627 4.590583 5.254343 5.933445 44 H 11.136089 6.856470 4.779486 5.184539 7.046916 45 H 4.583411 6.842110 5.944419 7.042183 6.642398 46 H 4.598145 5.562831 4.385091 5.894073 3.826739 47 H 2.673399 8.957207 7.714883 9.080990 8.138785 48 H 2.673338 8.041716 6.610905 8.245671 6.073693 36 37 38 39 40 36 H 0.000000 37 H 1.774454 0.000000 38 H 3.981003 4.820675 0.000000 39 H 3.129522 4.670129 2.397160 0.000000 40 H 4.969222 6.185069 6.007574 4.954183 0.000000 41 H 4.504260 6.273733 4.734254 2.501504 4.303019 42 H 6.193290 7.012432 4.496508 5.221609 4.222758 43 H 6.849176 5.674714 6.559526 8.263335 9.368431 44 H 7.090403 8.242175 3.649509 4.462358 6.719750 45 H 7.966209 6.706569 7.413842 9.226719 11.202635 46 H 5.520173 4.987142 4.227661 5.854583 9.410999 47 H 9.698384 8.513655 8.758177 10.641529 13.286043 48 H 7.827731 7.249261 6.310376 7.911668 11.835114 41 42 43 44 45 41 H 0.000000 42 H 5.984682 0.000000 43 H 10.432910 7.581742 0.000000 44 H 5.410804 4.166841 9.276809 0.000000 45 H 11.591933 9.338121 2.285152 10.244496 0.000000 46 H 8.337457 7.913082 4.775213 7.379980 4.298544 47 H 13.108665 11.242015 4.718228 11.431492 2.460012 48 H 10.356155 10.113294 6.330274 8.972649 4.963313 46 47 48 46 H 0.000000 47 H 4.962006 0.000000 48 H 2.485219 4.307139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867803 0.0628832 0.0602050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.7468532895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.6925619005 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000356 -0.000338 0.000670 Rot= 1.000000 0.000053 -0.000017 0.000026 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2209 2175. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 812 242. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26215925 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000014758 0.000013796 0.000004872 2 9 -0.000063737 0.000002454 0.000005464 3 9 0.000004264 -0.000002835 0.000001844 4 8 0.000061254 0.000039510 0.000033479 5 7 -0.000019427 0.000040855 -0.000130972 6 7 -0.000031048 0.000066589 -0.000037750 7 7 0.000091689 -0.000055380 -0.000038191 8 7 -0.000080439 0.000048941 0.000058302 9 7 0.000069878 0.000005227 0.000024225 10 6 -0.000001563 0.000026963 0.000006886 11 6 0.000008232 -0.000061666 0.000035687 12 6 0.000044692 0.000063014 0.000026841 13 6 -0.000005661 -0.000026224 -0.000047162 14 6 -0.000004267 -0.000006191 -0.000019038 15 6 -0.000021574 -0.000051366 0.000018269 16 6 -0.000063211 -0.000040019 0.000018824 17 6 -0.000020949 0.000005471 -0.000025329 18 6 0.000007085 -0.000049616 0.000015347 19 6 0.000043312 -0.000002005 0.000058908 20 6 0.000005315 0.000010286 -0.000008491 21 6 -0.000006223 0.000039544 0.000012717 22 6 -0.000001912 0.000007946 -0.000018460 23 6 -0.000003548 0.000018450 -0.000016120 24 6 0.000004972 -0.000009157 0.000032828 25 6 0.000018894 -0.000095377 0.000098324 26 6 0.000039714 -0.000009565 0.000053277 27 6 0.000034040 0.000032223 -0.000104982 28 6 0.000011031 -0.000026186 0.000065244 29 6 -0.000037563 0.000012704 -0.000060037 30 6 0.000040149 0.000000330 0.000026618 31 6 -0.000154945 -0.000006823 -0.000062616 32 1 0.000067608 0.000001498 -0.000035774 33 1 -0.000013273 0.000017294 0.000027960 34 1 0.000005662 0.000007663 -0.000030633 35 1 -0.000003431 -0.000015238 -0.000013187 36 1 0.000005286 0.000010242 0.000007406 37 1 -0.000013417 0.000013931 0.000005056 38 1 -0.000034790 -0.000023185 0.000028756 39 1 -0.000016140 -0.000001242 -0.000003497 40 1 -0.000011747 -0.000004511 0.000007193 41 1 -0.000004325 0.000002820 -0.000013037 42 1 0.000003300 0.000006646 -0.000010564 43 1 0.000005639 -0.000008871 0.000009953 44 1 0.000005981 -0.000017697 0.000008371 45 1 0.000009164 0.000013032 -0.000015276 46 1 0.000033419 0.000009572 -0.000002947 47 1 -0.000006179 -0.000008579 0.000016482 48 1 -0.000015969 0.000004734 -0.000015070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154945 RMS 0.000037233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142454 RMS 0.000031943 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.39D-07 DEPred=-1.93D-06 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.72D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00356 0.00453 0.00527 0.00661 0.00905 Eigenvalues --- 0.00977 0.01179 0.01306 0.01504 0.01682 Eigenvalues --- 0.01695 0.01747 0.01777 0.01790 0.01981 Eigenvalues --- 0.02044 0.02062 0.02098 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02210 0.02220 0.02230 0.02243 Eigenvalues --- 0.02252 0.02263 0.02436 0.02471 0.02536 Eigenvalues --- 0.02547 0.02599 0.02692 0.03969 0.04888 Eigenvalues --- 0.05056 0.05467 0.05624 0.05669 0.05735 Eigenvalues --- 0.05955 0.06421 0.07382 0.09109 0.12674 Eigenvalues --- 0.14049 0.15857 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16019 0.16071 0.16156 0.16871 Eigenvalues --- 0.17178 0.18661 0.19746 0.21862 0.22238 Eigenvalues --- 0.22489 0.22666 0.23317 0.23602 0.23899 Eigenvalues --- 0.24115 0.24462 0.24531 0.24890 0.24991 Eigenvalues --- 0.24999 0.25000 0.25129 0.25287 0.27273 Eigenvalues --- 0.27471 0.27669 0.28664 0.29257 0.29469 Eigenvalues --- 0.30068 0.32200 0.32769 0.34166 0.34410 Eigenvalues --- 0.34451 0.34494 0.34622 0.34801 0.35247 Eigenvalues --- 0.35330 0.35345 0.35391 0.35436 0.35493 Eigenvalues --- 0.35562 0.35753 0.35880 0.35893 0.36059 Eigenvalues --- 0.36646 0.39351 0.41142 0.41561 0.42211 Eigenvalues --- 0.42797 0.42896 0.44617 0.45258 0.46175 Eigenvalues --- 0.46469 0.46640 0.47334 0.47377 0.47618 Eigenvalues --- 0.47706 0.47974 0.48955 0.50682 0.51906 Eigenvalues --- 0.52615 0.52982 0.55224 0.56178 0.60143 Eigenvalues --- 0.62182 0.65169 1.25742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.82904998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15616 0.30222 -0.13598 -0.24618 -0.03375 RFO-DIIS coefs: -0.01386 -0.02861 Iteration 1 RMS(Cart)= 0.00382509 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30562 -0.00000 -0.00026 0.00014 -0.00012 3.30550 R2 3.23647 -0.00001 0.00003 -0.00001 0.00002 3.23649 R3 2.55811 -0.00001 -0.00009 0.00003 -0.00006 2.55805 R4 2.53721 -0.00000 0.00012 -0.00008 0.00004 2.53725 R5 2.66280 -0.00003 0.00008 -0.00008 0.00000 2.66281 R6 1.84553 -0.00002 0.00005 -0.00003 0.00002 1.84555 R7 2.55285 -0.00008 -0.00002 -0.00000 -0.00003 2.55282 R8 2.73007 -0.00003 0.00016 -0.00016 0.00000 2.73008 R9 2.53381 0.00005 -0.00009 0.00007 -0.00002 2.53379 R10 2.45185 0.00004 0.00004 -0.00000 0.00004 2.45189 R11 2.59977 0.00004 -0.00017 0.00014 -0.00002 2.59974 R12 2.50114 0.00000 0.00003 -0.00003 0.00000 2.50115 R13 2.50200 -0.00005 0.00001 -0.00001 -0.00001 2.50200 R14 2.55790 0.00003 -0.00014 0.00012 -0.00002 2.55787 R15 2.19866 0.00005 -0.00005 0.00005 -0.00001 2.19865 R16 2.94138 0.00007 -0.00042 0.00044 0.00002 2.94140 R17 2.92859 0.00004 -0.00007 0.00005 -0.00001 2.92858 R18 2.89428 0.00014 -0.00035 0.00052 0.00017 2.89446 R19 2.89068 0.00001 -0.00012 0.00018 0.00006 2.89073 R20 2.83983 -0.00001 0.00007 -0.00002 0.00005 2.83988 R21 2.06905 -0.00007 0.00015 -0.00019 -0.00004 2.06901 R22 2.06450 -0.00001 0.00001 -0.00001 -0.00000 2.06449 R23 2.05759 -0.00003 0.00008 -0.00011 -0.00003 2.05757 R24 2.63666 0.00012 -0.00004 0.00021 0.00017 2.63684 R25 2.63774 0.00006 -0.00023 0.00021 -0.00002 2.63772 R26 2.06166 0.00000 -0.00005 0.00003 -0.00002 2.06164 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06568 -0.00001 0.00003 -0.00005 -0.00002 2.06566 R29 2.61886 -0.00003 0.00005 -0.00008 -0.00003 2.61883 R30 2.63049 -0.00001 0.00010 -0.00006 0.00003 2.63052 R31 2.04914 -0.00001 0.00002 -0.00002 -0.00000 2.04914 R32 2.59524 -0.00000 0.00006 -0.00005 0.00001 2.59525 R33 2.77354 0.00004 -0.00005 0.00011 0.00006 2.77360 R34 2.62422 0.00003 -0.00007 0.00009 0.00002 2.62424 R35 2.04815 0.00001 -0.00003 0.00005 0.00001 2.04817 R36 2.62265 -0.00000 -0.00010 0.00004 -0.00006 2.62259 R37 2.04957 0.00002 -0.00005 0.00006 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 -0.00000 2.04240 R39 2.04313 0.00001 -0.00004 0.00006 0.00001 2.04314 R40 2.65224 0.00004 -0.00008 0.00010 0.00002 2.65226 R41 2.65218 0.00011 -0.00025 0.00034 0.00008 2.65226 R42 2.04321 -0.00002 0.00000 -0.00001 -0.00001 2.04321 R43 2.61875 -0.00004 0.00004 -0.00010 -0.00006 2.61869 R44 2.05101 -0.00002 0.00005 -0.00004 0.00000 2.05101 R45 2.61985 -0.00005 0.00013 -0.00016 -0.00003 2.61982 R46 2.04992 -0.00003 0.00007 -0.00009 -0.00003 2.04990 R47 2.65176 0.00008 -0.00016 0.00022 0.00007 2.65183 R48 2.05079 0.00001 -0.00001 0.00002 0.00002 2.05080 R49 2.65010 0.00003 -0.00010 0.00010 -0.00000 2.65010 R50 2.05097 0.00001 -0.00003 0.00005 0.00002 2.05099 R51 2.69983 -0.00006 0.00015 -0.00018 -0.00003 2.69981 A1 1.56197 0.00000 0.00001 0.00004 0.00005 1.56202 A2 1.86022 -0.00008 -0.00012 -0.00011 -0.00023 1.85999 A3 2.09139 -0.00006 0.00016 -0.00014 0.00002 2.09141 A4 1.91248 0.00006 -0.00007 0.00018 0.00011 1.91259 A5 2.26701 0.00000 -0.00003 -0.00001 -0.00004 2.26697 A6 1.95544 -0.00002 -0.00000 0.00003 0.00003 1.95547 A7 1.79121 -0.00010 0.00001 -0.00013 -0.00012 1.79109 A8 1.79080 -0.00009 -0.00007 0.00004 -0.00002 1.79078 A9 1.87948 -0.00001 -0.00031 0.00001 -0.00030 1.87917 A10 1.90109 -0.00006 0.00016 -0.00053 -0.00037 1.90072 A11 1.93587 0.00001 0.00011 -0.00012 -0.00001 1.93587 A12 1.92232 0.00005 0.00030 0.00003 0.00033 1.92265 A13 1.90922 -0.00001 -0.00006 0.00038 0.00032 1.90955 A14 1.91561 0.00003 -0.00019 0.00022 0.00002 1.91563 A15 1.94100 -0.00001 -0.00032 0.00030 -0.00002 1.94098 A16 1.94614 -0.00000 0.00011 -0.00010 0.00001 1.94615 A17 1.85746 0.00002 0.00017 0.00006 0.00023 1.85770 A18 1.92585 0.00001 -0.00002 0.00001 -0.00001 1.92584 A19 1.90725 -0.00001 -0.00006 -0.00007 -0.00013 1.90712 A20 1.88368 -0.00000 0.00013 -0.00021 -0.00008 1.88360 A21 1.91751 -0.00004 0.00019 -0.00033 -0.00014 1.91737 A22 1.90185 -0.00001 0.00012 -0.00015 -0.00004 1.90181 A23 1.88272 0.00002 -0.00018 0.00015 -0.00003 1.88269 A24 1.89924 0.00003 0.00002 0.00016 0.00018 1.89942 A25 1.95514 0.00001 -0.00026 0.00020 -0.00006 1.95508 A26 1.90674 -0.00001 0.00013 -0.00003 0.00009 1.90683 A27 2.14225 0.00011 -0.00034 0.00043 0.00009 2.14235 A28 2.10620 -0.00006 0.00019 -0.00026 -0.00007 2.10612 A29 2.03469 -0.00005 0.00015 -0.00017 -0.00002 2.03467 A30 1.92277 0.00004 -0.00013 0.00020 0.00007 1.92284 A31 1.92867 -0.00002 -0.00005 0.00001 -0.00004 1.92863 A32 1.92293 -0.00002 0.00011 -0.00012 -0.00001 1.92292 A33 1.89851 -0.00001 0.00002 -0.00001 0.00000 1.89851 A34 1.89647 -0.00000 -0.00000 -0.00001 -0.00001 1.89646 A35 1.89381 0.00001 0.00007 -0.00008 -0.00001 1.89380 A36 1.98369 0.00000 0.00005 -0.00007 -0.00002 1.98367 A37 2.12105 0.00002 0.00013 0.00002 0.00016 2.12121 A38 2.17839 -0.00003 -0.00018 0.00005 -0.00013 2.17826 A39 2.08169 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04609 -0.00008 0.00024 -0.00034 -0.00010 2.04599 A41 2.15538 0.00000 -0.00011 0.00006 -0.00005 2.15533 A42 2.13204 0.00003 -0.00007 0.00012 0.00004 2.13208 A43 2.05782 0.00000 0.00007 -0.00004 0.00003 2.05785 A44 2.09330 -0.00003 0.00000 -0.00007 -0.00007 2.09323 A45 2.00220 -0.00000 -0.00001 -0.00000 -0.00001 2.00219 A46 2.07457 0.00005 -0.00015 0.00023 0.00007 2.07465 A47 2.20632 -0.00005 0.00016 -0.00023 -0.00007 2.20625 A48 2.04855 0.00001 -0.00000 0.00003 0.00002 2.04857 A49 2.11129 0.00000 -0.00002 0.00003 0.00000 2.11129 A50 2.12335 -0.00001 0.00003 -0.00006 -0.00003 2.12332 A51 2.06638 -0.00000 -0.00001 -0.00003 -0.00004 2.06635 A52 2.12231 0.00000 -0.00004 0.00004 -0.00001 2.12230 A53 2.09449 0.00000 0.00005 -0.00001 0.00004 2.09453 A54 1.92670 0.00001 0.00010 -0.00016 -0.00006 1.92665 A55 2.14133 -0.00000 0.00015 -0.00001 0.00013 2.14146 A56 2.21511 -0.00001 -0.00025 0.00017 -0.00008 2.21504 A57 1.92145 0.00001 -0.00005 0.00001 -0.00004 1.92142 A58 2.10924 -0.00001 -0.00004 0.00003 -0.00001 2.10923 A59 2.25241 -0.00000 0.00008 -0.00003 0.00005 2.25247 A60 2.06876 -0.00001 -0.00006 0.00002 -0.00004 2.06871 A61 2.08510 -0.00001 0.00002 -0.00002 0.00000 2.08510 A62 2.12933 0.00001 0.00004 0.00000 0.00004 2.12937 A63 2.12469 -0.00006 0.00024 -0.00032 -0.00008 2.12461 A64 2.08260 0.00005 -0.00012 0.00020 0.00008 2.08267 A65 2.07589 0.00001 -0.00012 0.00012 0.00000 2.07590 A66 2.00336 0.00011 0.00004 0.00005 0.00008 2.00344 A67 2.12265 -0.00007 0.00003 -0.00011 -0.00008 2.12257 A68 2.15715 -0.00004 -0.00007 0.00006 -0.00001 2.15715 A69 2.10805 -0.00001 0.00007 -0.00009 -0.00001 2.10803 A70 2.09944 0.00002 -0.00004 0.00008 0.00004 2.09949 A71 2.07562 -0.00000 -0.00003 0.00000 -0.00003 2.07559 A72 2.10842 0.00000 0.00001 0.00000 0.00001 2.10843 A73 2.07362 0.00002 -0.00009 0.00013 0.00004 2.07367 A74 2.10114 -0.00002 0.00008 -0.00013 -0.00005 2.10108 A75 2.08943 -0.00002 0.00012 -0.00012 0.00000 2.08944 A76 2.10145 -0.00001 0.00005 -0.00010 -0.00005 2.10141 A77 2.09228 0.00003 -0.00017 0.00022 0.00004 2.09232 A78 2.08896 -0.00004 0.00017 -0.00020 -0.00003 2.08893 A79 2.10238 0.00000 -0.00002 -0.00001 -0.00002 2.10235 A80 2.09184 0.00003 -0.00016 0.00021 0.00005 2.09190 A81 2.09558 0.00005 -0.00025 0.00028 0.00003 2.09561 A82 2.09327 0.00000 0.00014 -0.00007 0.00006 2.09334 A83 2.09432 -0.00005 0.00011 -0.00020 -0.00009 2.09424 A84 3.14293 -0.00012 0.00020 -0.00420 -0.00401 3.13893 A85 3.14128 -0.00001 0.00007 -0.00022 -0.00016 3.14112 D1 0.00536 -0.00001 -0.00015 0.00001 -0.00013 0.00523 D2 -3.12589 -0.00001 0.00047 -0.00055 -0.00008 -3.12597 D3 -0.00436 0.00000 0.00025 -0.00027 -0.00001 -0.00437 D4 3.12521 0.00001 -0.00006 0.00024 0.00018 3.12539 D5 -2.85123 -0.00002 -0.00106 0.00027 -0.00079 -2.85201 D6 -0.76675 -0.00000 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0.00001 -0.00235 D25 3.13199 0.00000 0.00006 0.00001 0.00007 3.13206 D26 0.01801 0.00000 -0.00034 0.00049 0.00015 0.01817 D27 -3.13273 -0.00000 0.00005 -0.00022 -0.00017 -3.13289 D28 -0.00966 -0.00001 0.00003 -0.00013 -0.00010 -0.00976 D29 3.13934 -0.00001 0.00026 -0.00042 -0.00016 3.13918 D30 -0.93215 -0.00004 -0.00262 -0.00031 -0.00293 -0.93508 D31 1.22548 -0.00004 -0.00280 -0.00015 -0.00295 1.22253 D32 -3.00771 -0.00003 -0.00248 -0.00042 -0.00290 -3.01061 D33 -3.00306 0.00001 -0.00280 0.00031 -0.00249 -3.00555 D34 -0.84543 0.00002 -0.00298 0.00047 -0.00251 -0.84794 D35 1.20456 0.00003 -0.00266 0.00020 -0.00246 1.20210 D36 1.17325 -0.00004 -0.00271 -0.00022 -0.00293 1.17032 D37 -2.95231 -0.00004 -0.00289 -0.00006 -0.00295 -2.95526 D38 -0.90231 -0.00003 -0.00257 -0.00034 -0.00290 -0.90522 D39 1.23764 -0.00002 -0.00093 -0.00008 -0.00101 1.23663 D40 -0.84324 0.00001 -0.00119 0.00020 -0.00099 -0.84423 D41 -2.95331 -0.00001 -0.00119 0.00001 -0.00119 -2.95450 D42 -2.98792 -0.00004 -0.00104 -0.00037 -0.00141 -2.98933 D43 1.21438 -0.00002 -0.00130 -0.00008 -0.00139 1.21300 D44 -0.89569 -0.00003 -0.00131 -0.00028 -0.00158 -0.89728 D45 -0.88489 -0.00001 -0.00105 0.00027 -0.00078 -0.88567 D46 -2.96576 0.00002 -0.00131 0.00055 -0.00076 -2.96652 D47 1.20734 0.00001 -0.00131 0.00036 -0.00096 1.20639 D48 -3.05616 0.00002 0.00014 0.00024 0.00037 -3.05579 D49 0.07466 0.00001 0.00033 -0.00023 0.00010 0.07476 D50 1.15635 0.00003 0.00049 0.00006 0.00055 1.15690 D51 -1.99602 0.00003 0.00069 -0.00041 0.00028 -1.99574 D52 -0.95461 -0.00004 0.00028 -0.00036 -0.00008 -0.95469 D53 2.17621 -0.00004 0.00048 -0.00083 -0.00035 2.17586 D54 1.11569 -0.00000 -0.00029 0.00027 -0.00002 1.11566 D55 -0.98269 -0.00001 -0.00019 0.00014 -0.00005 -0.98274 D56 -3.07533 0.00000 -0.00031 0.00031 -0.00000 -3.07533 D57 -1.05346 0.00000 -0.00019 0.00017 -0.00002 -1.05348 D58 3.13134 -0.00000 -0.00009 0.00005 -0.00004 3.13130 D59 1.03871 0.00001 -0.00021 0.00022 0.00000 1.03871 D60 -3.12202 0.00001 -0.00030 0.00048 0.00017 -3.12185 D61 1.06279 0.00000 -0.00020 0.00035 0.00015 1.06294 D62 -1.02985 0.00001 -0.00033 0.00052 0.00019 -1.02965 D63 1.88221 0.00001 -0.00126 -0.00002 -0.00128 1.88093 D64 -1.24785 0.00001 -0.00057 -0.00066 -0.00122 -1.24907 D65 -2.23478 -0.00000 -0.00160 0.00030 -0.00130 -2.23608 D66 0.91834 0.00000 -0.00091 -0.00033 -0.00124 0.91710 D67 -0.15188 -0.00002 -0.00160 0.00008 -0.00152 -0.15340 D68 3.00125 -0.00001 -0.00091 -0.00055 -0.00146 2.99979 D69 -0.00676 0.00000 -0.00023 0.00009 -0.00014 -0.00690 D70 3.12683 -0.00001 -0.00003 -0.00025 -0.00029 3.12654 D71 -3.13799 0.00001 -0.00042 0.00054 0.00012 -3.13787 D72 -0.00440 -0.00000 -0.00023 0.00020 -0.00003 -0.00443 D73 -3.12905 0.00001 0.00005 0.00018 0.00023 -3.12882 D74 0.01912 0.00001 0.00014 0.00014 0.00028 0.01940 D75 0.00241 0.00000 0.00024 -0.00026 -0.00002 0.00239 D76 -3.13260 0.00000 0.00033 -0.00030 0.00003 -3.13257 D77 3.13668 -0.00001 0.00024 -0.00035 -0.00011 3.13656 D78 -0.00250 -0.00001 0.00018 -0.00030 -0.00012 -0.00262 D79 0.00294 0.00000 0.00005 -0.00002 0.00003 0.00297 D80 -3.13623 0.00000 -0.00002 0.00004 0.00002 -3.13621 D81 0.00087 -0.00000 -0.00007 0.00013 0.00006 0.00093 D82 -3.14091 0.00000 -0.00010 0.00012 0.00002 -3.14089 D83 3.13575 0.00000 -0.00017 0.00018 0.00001 3.13576 D84 -0.00603 0.00000 -0.00019 0.00016 -0.00003 -0.00606 D85 0.00278 0.00001 -0.00032 0.00047 0.00015 0.00292 D86 -3.12552 0.00000 0.00003 -0.00009 -0.00007 -3.12559 D87 3.12972 0.00000 -0.00001 0.00022 0.00021 3.12993 D88 0.00142 -0.00000 0.00034 -0.00034 -0.00000 0.00142 D89 -2.95941 -0.00002 -0.00070 -0.00074 -0.00144 -2.96085 D90 0.18433 -0.00002 -0.00075 -0.00060 -0.00135 0.18299 D91 0.19737 -0.00001 -0.00103 -0.00048 -0.00150 0.19587 D92 -2.94206 -0.00001 -0.00107 -0.00034 -0.00141 -2.94348 D93 -3.14079 -0.00000 0.00004 -0.00004 0.00000 -3.14079 D94 0.00065 0.00000 0.00013 -0.00012 0.00002 0.00067 D95 -0.00163 -0.00000 0.00011 -0.00010 0.00001 -0.00162 D96 3.13981 -0.00000 0.00020 -0.00017 0.00002 3.13983 D97 3.13896 0.00000 -0.00003 -0.00002 -0.00005 3.13892 D98 -0.00247 -0.00000 -0.00012 0.00006 -0.00006 -0.00253 D99 -0.00245 0.00000 -0.00000 0.00000 -0.00000 -0.00245 D100 3.13930 -0.00000 -0.00009 0.00008 -0.00002 3.13928 D101 -3.13110 -0.00000 -0.00008 0.00004 -0.00004 -3.13114 D102 0.02366 -0.00000 -0.00003 -0.00010 -0.00013 0.02353 D103 0.00835 -0.00000 -0.00004 -0.00009 -0.00013 0.00822 D104 -3.12008 -0.00000 0.00002 -0.00024 -0.00022 -3.12030 D105 3.13290 0.00000 0.00006 -0.00003 0.00003 3.13293 D106 -0.00509 0.00000 0.00001 0.00001 0.00002 -0.00507 D107 -0.00660 0.00000 0.00001 0.00010 0.00012 -0.00649 D108 3.13860 0.00000 -0.00004 0.00014 0.00011 3.13870 D109 -0.00449 0.00000 0.00003 0.00003 0.00006 -0.00443 D110 -3.13953 -0.00000 0.00003 -0.00005 -0.00002 -3.13955 D111 3.12411 0.00000 -0.00002 0.00018 0.00015 3.12426 D112 -0.01093 0.00000 -0.00002 0.00010 0.00008 -0.01086 D113 0.00104 -0.00000 0.00002 -0.00006 -0.00004 0.00100 D114 -3.13827 -0.00000 -0.00004 0.00003 -0.00001 -3.13828 D115 3.13897 -0.00000 0.00007 -0.00010 -0.00003 3.13894 D116 -0.00034 -0.00000 0.00002 -0.00001 0.00000 -0.00034 D117 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D118 -3.13994 -0.00000 0.00007 -0.00008 -0.00001 -3.13995 D119 3.13387 0.00000 0.00000 0.00009 0.00010 3.13396 D120 -0.00486 0.00000 0.00007 -0.00001 0.00007 -0.00479 D121 0.00293 -0.00000 -0.00003 -0.00000 -0.00003 0.00290 D122 -3.14153 0.00000 -0.00009 0.00010 0.00000 -3.14153 D123 -3.14093 -0.00000 0.00003 -0.00009 -0.00006 -3.14099 D124 -0.00221 -0.00000 -0.00004 0.00001 -0.00003 -0.00224 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.015950 0.000006 NO RMS Displacement 0.003825 0.000004 NO Predicted change in Energy=-9.084304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761245 -1.636950 2.627424 2 9 0 -3.561832 -1.011568 1.754115 3 9 0 -6.954532 -0.903949 -1.476579 4 8 0 -0.769735 0.271940 -1.205598 5 7 0 -2.134656 1.986289 0.761155 6 7 0 1.555410 -1.070068 0.258379 7 7 0 -1.850883 2.695413 -0.353085 8 7 0 -3.723345 3.484731 0.625212 9 7 0 8.611395 0.936432 -1.741174 10 6 0 -1.497170 -0.217667 -0.102569 11 6 0 -0.873811 -1.584316 0.305415 12 6 0 -1.378618 0.793510 1.065828 13 6 0 -2.971540 -0.418836 -0.465628 14 6 0 -0.803424 -2.538775 -0.887927 15 6 0 0.488594 -1.408453 0.914786 16 6 0 -3.934067 -0.799912 0.469963 17 6 0 -3.417964 -0.211201 -1.771733 18 6 0 2.654974 -0.966078 1.078599 19 6 0 -5.274610 -0.969503 0.162245 20 6 0 -4.752926 -0.370442 -2.132589 21 6 0 -3.257937 2.458641 1.320562 22 6 0 2.411279 -1.236724 2.402778 23 6 0 -5.660921 -0.747180 -1.152972 24 6 0 3.941642 -0.572352 0.492355 25 6 0 -2.832338 3.582677 -0.389018 26 6 0 5.139539 -0.652939 1.219268 27 6 0 3.979336 -0.099789 -0.828673 28 6 0 6.341847 -0.264282 0.650316 29 6 0 5.176335 0.290028 -1.409359 30 6 0 6.365263 0.210853 -0.669880 31 6 0 7.602445 0.610929 -1.261856 32 1 0 -1.532448 -2.009432 1.069757 33 1 0 -0.327551 1.062439 1.194098 34 1 0 -1.761213 0.384868 1.999720 35 1 0 -0.134290 -2.138377 -1.650925 36 1 0 -1.795094 -2.676773 -1.326870 37 1 0 -0.426397 -3.513966 -0.568979 38 1 0 -0.983276 1.221981 -1.280517 39 1 0 -2.686363 0.077289 -2.518299 40 1 0 -5.988820 -1.262027 0.923197 41 1 0 -5.089801 -0.207310 -3.150545 42 1 0 -3.684731 2.036560 2.219343 43 1 0 3.094762 -1.212010 3.240155 44 1 0 -2.896691 4.325245 -1.172273 45 1 0 5.138597 -1.033749 2.235616 46 1 0 3.052665 -0.040922 -1.389491 47 1 0 7.264740 -0.330965 1.217384 48 1 0 5.198513 0.657509 -2.430351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454523 0.000000 3 F 8.770025 4.686083 0.000000 4 O 4.547507 4.266510 6.301417 0.000000 5 N 4.999706 3.465537 6.049143 2.944507 0.000000 6 N 2.562113 5.331681 8.686587 3.057861 4.817748 7 N 5.871627 4.594491 6.345461 2.787271 1.350894 8 N 7.095915 4.638665 5.841113 4.732621 2.188090 9 N 9.345148 12.814024 15.676578 9.419872 11.083387 10 C 3.816761 2.887972 5.669363 1.409096 2.451496 11 C 2.840405 3.106804 6.372877 2.395763 3.814007 12 C 3.595098 2.915214 6.358932 2.408765 1.444695 13 C 4.998445 2.372138 4.137823 2.423360 2.826659 14 C 3.952110 4.113583 6.391814 2.828811 4.996785 15 C 1.749193 4.155471 7.834109 2.983814 4.292938 16 C 5.234618 1.353663 3.594865 3.737563 3.329503 17 C 6.233068 3.618410 3.615844 2.750828 3.590455 18 C 2.536757 6.253565 9.943611 4.298707 5.635407 19 C 6.553941 2.338681 2.347802 4.868889 4.353701 20 C 7.393771 4.115363 2.358399 4.139781 4.558867 21 C 5.885200 3.510366 5.726763 4.165849 1.340826 22 C 1.712675 6.012447 10.142906 5.041358 5.809326 23 C 7.505152 3.595446 1.342656 4.996507 4.854923 24 C 3.975778 7.621488 11.077601 5.078675 6.598507 25 C 7.018352 5.121745 6.189110 3.985237 2.087609 26 C 4.703258 8.725167 12.393431 6.454060 7.751729 27 C 4.966244 8.023176 10.982527 4.778485 6.652832 28 C 6.077523 9.992981 13.480599 7.369298 8.770887 29 C 6.285051 9.383884 12.189669 5.949587 7.812748 30 C 6.759557 10.291613 13.390686 7.155342 8.800492 31 C 8.184221 11.677742 14.637163 8.379228 10.039688 32 H 2.797516 2.362727 6.091380 3.311138 4.052614 33 H 3.244473 3.882744 7.410538 2.564948 2.075227 34 H 3.293108 2.291852 6.380929 3.357059 2.058652 35 H 4.399736 4.961052 6.933246 2.532140 5.180006 36 H 4.822090 3.922594 5.457574 3.124257 5.120479 37 H 3.892387 4.635700 7.088897 3.854380 5.911024 38 H 5.146731 4.565817 6.341444 0.976622 2.465415 39 H 6.426747 4.495061 4.501696 2.331209 3.834512 40 H 6.971968 2.577484 2.611464 5.841548 5.043054 41 H 8.346469 5.199732 2.600902 4.761877 5.370862 42 H 5.781688 3.085875 5.744391 4.831285 2.128749 43 H 2.449757 6.823396 11.105439 6.074632 6.612213 44 H 7.960273 6.122722 6.625944 4.577590 3.128826 45 H 4.436054 8.713771 12.650731 6.960974 8.012171 46 H 4.892189 7.387556 10.044719 3.839588 5.970190 47 H 6.781537 10.861214 14.483557 8.413508 9.691566 48 H 7.108795 9.850849 12.290009 6.104806 8.107203 6 7 8 9 10 6 N 0.000000 7 N 5.114251 0.000000 8 N 6.981834 2.255261 0.000000 9 N 7.603366 10.699536 12.815593 0.000000 10 C 3.189846 2.945149 4.381012 10.305341 0.000000 11 C 2.483501 4.438960 5.823860 10.025559 1.556520 12 C 3.568391 2.419418 3.596465 10.377863 1.549737 13 C 4.630504 3.311659 4.122254 11.731502 1.531681 14 C 3.005865 5.364695 6.862809 10.071938 2.546687 15 C 1.297487 4.891049 6.462780 8.861857 2.529079 16 C 5.500193 4.151429 4.292629 12.856619 2.570072 17 C 5.439987 3.593982 4.415712 12.084018 2.544720 18 C 1.375724 5.979882 7.790906 6.859272 4.381276 19 C 6.831437 5.041734 4.739299 14.144848 3.860627 20 C 6.782427 4.581261 4.850552 13.433772 3.839827 21 C 6.062041 2.199309 1.324000 12.352020 3.505457 22 C 2.314893 6.420475 7.942637 7.767650 4.753021 23 C 7.360137 5.196889 4.982490 14.383308 4.326726 24 C 2.448789 6.704207 8.673499 5.391816 5.482737 25 C 6.428024 1.323550 1.353569 11.823281 4.038235 26 C 3.734070 7.908840 9.799179 4.831574 6.781048 27 C 2.828169 6.483115 8.619388 4.833465 5.525689 28 C 4.869588 8.768547 10.740755 3.508815 7.875227 29 C 4.212162 7.502225 9.672120 3.511065 6.819173 30 C 5.063310 8.589438 10.685296 2.592151 7.894513 31 C 6.457824 9.722980 11.836100 1.163477 9.210511 32 H 3.328003 4.925591 5.931566 10.930553 2.141498 33 H 2.994779 2.716784 4.209815 9.409381 2.165185 34 H 4.018594 3.298840 3.917700 11.040358 2.202813 35 H 2.764383 5.291181 7.048506 9.270901 2.818505 36 H 4.039851 5.460014 6.744843 11.023698 2.763128 37 H 3.253416 6.374335 7.828008 10.142079 3.497095 38 H 3.750549 1.945218 4.032346 9.609966 1.929828 39 H 5.197982 3.498679 4.750542 11.356998 2.708677 40 H 7.575899 5.866238 5.268100 15.003279 4.724173 41 H 7.518241 5.171284 5.454788 13.820899 4.711397 42 H 6.399656 3.227146 2.154053 12.964980 3.906180 43 H 3.358680 7.255255 8.682388 7.737098 5.766139 44 H 7.139844 2.102650 2.149598 12.010152 4.872471 45 H 4.092678 8.334318 10.076908 5.635318 7.082832 46 H 2.452833 5.710205 7.899592 5.654944 4.731638 47 H 5.836300 9.732415 11.646810 3.488960 8.861499 48 H 4.846234 7.626406 9.845262 3.492926 7.142595 11 12 13 14 15 11 C 0.000000 12 C 2.546981 0.000000 13 C 2.520579 2.520425 0.000000 14 C 1.529710 3.905397 3.061569 0.000000 15 C 1.502800 2.891009 3.854531 2.489320 0.000000 16 C 3.163469 3.069914 1.395353 3.829940 4.486438 17 C 3.559874 3.635949 1.395821 3.610337 4.889989 18 C 3.665018 4.400702 5.860185 4.277981 2.217146 19 C 4.445844 4.370747 2.449815 4.853553 5.828681 20 C 4.739714 4.792766 2.440172 4.674336 6.151219 21 C 4.802092 2.523766 3.398879 5.989677 5.399590 22 C 3.912999 4.502510 6.153977 4.781045 2.437278 23 C 5.073866 5.063094 2.795179 5.184143 6.521460 24 C 4.924185 5.522645 6.980929 5.318614 3.577856 25 C 5.569190 3.465449 4.004667 6.468198 6.135135 26 C 6.153289 6.678482 8.287537 6.581448 4.721737 27 C 5.200289 5.752806 6.967658 5.369075 4.115523 28 C 7.343512 7.803662 9.381279 7.654699 5.969895 29 C 6.561850 7.024773 8.232920 6.635627 5.501037 30 C 7.521837 7.957378 9.360241 7.681021 6.298298 31 C 8.895075 9.279598 10.653804 8.984381 7.708603 32 H 1.094872 2.807162 2.637876 2.155042 2.114190 33 H 2.844902 1.092483 3.455365 4.186888 2.617139 34 H 2.745148 1.088817 2.861603 4.219426 3.074852 35 H 2.163594 4.186293 3.523029 1.090974 2.739278 36 H 2.169466 4.235720 2.687758 1.093217 3.442222 37 H 2.165247 4.704642 4.008523 1.093103 2.733487 38 H 3.225285 2.417688 2.703612 3.785467 3.728933 39 H 3.744281 3.881898 2.130944 3.612114 4.906512 40 H 5.162252 5.049707 3.426921 5.639024 6.479075 41 H 5.622667 5.705464 3.426449 5.378494 7.006294 42 H 4.967407 2.862505 3.707652 6.236245 5.566563 43 H 4.949836 5.362922 7.152759 5.830714 3.498291 44 H 6.418607 4.448235 4.797005 7.181740 6.977913 45 H 6.338600 6.868869 8.570248 6.879625 4.848456 46 H 4.546645 5.134309 6.106339 4.621716 3.708678 47 H 8.284840 8.717513 10.374086 8.625661 6.867947 48 H 7.027326 7.449859 8.471624 6.972701 6.135265 16 17 18 19 20 16 C 0.000000 17 C 2.374478 0.000000 18 C 6.619178 6.750912 0.000000 19 C 1.385824 2.786113 7.982357 0.000000 20 C 2.761929 1.392013 8.095894 2.428433 0.000000 21 C 3.434943 4.088515 6.837381 4.142564 4.707754 22 C 6.647555 7.242811 1.373348 8.010261 8.523252 23 C 2.370385 2.387676 8.612894 1.388690 1.387817 24 C 7.879028 7.708458 1.467725 9.230710 9.084416 25 C 4.599863 4.080242 7.277065 5.195279 4.728197 26 C 9.105679 9.075906 2.508167 10.472440 10.448714 27 C 8.049756 7.458004 2.478322 9.347397 8.833224 28 C 10.291445 10.055996 3.777430 11.648074 11.438961 29 C 9.365855 8.616526 3.758324 10.643242 9.977450 30 C 10.411393 9.854123 4.267153 11.729123 11.229050 31 C 11.750778 11.062789 5.695801 13.051604 12.424833 32 H 2.755081 3.855239 4.315457 3.988585 4.828332 33 H 4.123067 4.468665 3.608834 5.446734 5.718736 34 H 2.909494 4.162208 4.709165 4.189820 5.157210 35 H 4.552797 3.809346 4.074872 5.574651 4.968842 36 H 3.365476 2.985072 5.340025 4.152020 3.836290 37 H 4.555133 4.615663 4.324476 5.523961 5.571847 38 H 3.982387 2.867579 4.856943 5.029882 4.179964 39 H 3.354990 1.084356 6.523510 3.870415 2.149400 40 H 2.154294 3.869908 8.650256 1.083843 3.414701 41 H 3.846425 2.167067 8.856802 3.404361 1.084589 42 H 3.341866 4.588276 7.106969 3.974391 5.086650 43 H 7.566256 8.278661 2.219508 8.920691 9.547817 44 H 5.480905 4.605477 7.992842 5.955652 5.139775 45 H 9.245834 9.484206 2.740739 10.617810 10.833440 46 H 7.269667 6.484145 2.665622 8.521364 7.847804 47 H 11.233513 11.093661 4.655380 12.599855 12.475904 48 H 9.692261 8.685166 4.627997 10.911234 10.008820 21 22 23 24 25 21 C 0.000000 22 C 6.853242 0.000000 23 C 4.708502 8.834219 0.000000 24 C 7.855367 2.536359 9.744069 0.000000 25 C 2.089798 7.649593 5.228018 7.995492 0.000000 26 C 8.955992 3.030660 11.058316 1.403515 9.169397 27 C 7.971380 3.767453 9.667411 1.403514 7.755820 28 C 10.000970 4.412045 12.147077 2.425046 10.002249 29 C 9.126462 4.950645 10.889796 2.425836 8.719030 30 C 10.080695 5.212552 12.073952 2.799668 9.800202 31 C 11.315071 6.617520 13.333162 4.228344 10.884752 32 H 4.796238 4.234029 4.855729 5.688958 5.923633 33 H 3.248467 3.774685 6.101500 4.625040 3.889963 34 H 2.646124 4.494631 5.140887 5.975866 4.132718 35 H 6.302339 4.870873 5.720755 4.864083 6.449987 36 H 5.959974 5.803239 4.324141 6.375602 6.413748 37 H 6.874592 4.697826 5.949487 5.372083 7.495550 38 H 3.670018 5.579865 5.076833 5.533310 3.128369 39 H 4.553503 7.206218 3.375183 7.308660 4.104010 40 H 4.632385 8.529447 2.164039 9.963702 5.929287 41 H 5.518498 9.389637 2.146611 9.745303 5.204438 42 H 1.080792 6.921660 4.798650 8.243208 3.149698 43 H 7.583884 1.081185 9.807019 2.945636 8.443366 44 H 3.135113 8.478858 5.776749 8.574394 1.081220 45 H 9.139798 2.739965 11.322290 2.164382 9.577886 46 H 7.308619 4.027731 8.745360 2.148032 6.983171 47 H 10.886656 5.077563 13.147796 3.409826 10.947515 48 H 9.424700 5.892022 11.024162 3.410937 8.787390 26 27 28 29 30 26 C 0.000000 27 C 2.417873 0.000000 28 C 1.385752 2.792119 0.000000 29 C 2.792887 1.386347 2.430625 0.000000 30 C 2.411932 2.411299 1.403288 1.402372 0.000000 31 C 3.717425 3.717484 2.451836 2.451682 1.428676 32 H 6.810127 6.134373 8.076261 7.512742 8.386289 33 H 5.729941 4.898127 6.821785 6.137374 6.999526 34 H 7.021861 6.417835 8.240259 7.730484 8.555505 35 H 6.185289 4.664103 7.123784 5.844505 6.980367 36 H 7.659495 6.342956 8.714310 7.576908 8.681098 37 H 6.508682 5.579832 7.606330 6.824017 7.746684 38 H 6.874090 5.155458 7.719749 6.231046 7.442868 39 H 8.703297 6.878789 9.574204 7.943364 9.239396 40 H 11.148947 10.187442 12.373978 11.511315 12.543152 41 H 11.132531 9.362259 12.047090 10.424616 11.728046 42 H 9.279078 8.520112 10.406152 9.733260 10.615235 43 H 2.928763 4.309857 4.260166 5.311030 5.292361 44 H 9.751040 8.184053 10.475503 9.028451 10.147138 45 H 1.085348 3.406764 2.133792 3.878099 3.390524 46 H 3.396356 1.084759 3.876780 2.149395 3.399197 47 H 2.149453 3.877328 1.085239 3.412747 2.159719 48 H 3.878205 2.150643 3.412831 1.085338 2.158719 31 32 33 34 35 31 C 0.000000 32 H 9.785140 0.000000 33 H 8.313868 3.302065 0.000000 34 H 9.918018 2.578728 1.778628 0.000000 35 H 8.219923 3.061630 4.286808 4.726611 0.000000 36 H 9.956252 2.501629 4.742434 4.521173 1.775711 37 H 9.053019 2.484436 4.905272 4.856012 1.774311 38 H 8.607458 4.033287 2.564985 3.473600 3.485682 39 H 10.378969 4.308140 4.507373 4.622013 3.489210 40 H 13.892621 4.520990 6.125888 4.663028 6.455201 41 H 12.858062 5.806321 6.570176 6.160796 5.525845 42 H 11.897542 4.724820 3.642897 2.544846 6.709299 43 H 6.626493 5.172772 4.590391 5.260151 5.933598 44 H 11.137146 6.856820 4.779758 5.184343 7.045450 45 H 4.583430 6.842077 5.946221 7.048085 6.642947 46 H 4.598011 5.562929 4.395247 5.902666 3.824179 47 H 2.673544 8.957095 7.719131 9.088030 8.138770 48 H 2.673283 8.041713 6.621025 8.254553 6.071513 36 37 38 39 40 36 H 0.000000 37 H 1.774435 0.000000 38 H 3.982648 4.821368 0.000000 39 H 3.130291 4.669519 2.396441 0.000000 40 H 4.965043 6.183718 6.006840 4.954179 0.000000 41 H 4.503236 6.272622 4.733226 2.501449 4.303027 42 H 6.193696 7.014258 4.495600 5.223096 4.227233 43 H 6.849375 5.675126 6.556766 8.260961 9.374554 44 H 7.089829 8.241331 3.647345 4.461071 6.720853 45 H 7.966612 6.707189 7.411399 9.223021 11.206872 46 H 5.518369 4.983888 4.230321 5.850181 9.412124 47 H 9.698280 8.513294 8.756763 10.637032 13.289480 48 H 7.825959 7.246069 6.313102 7.906684 11.835849 41 42 43 44 45 41 H 0.000000 42 H 5.987059 0.000000 43 H 10.432523 7.586619 0.000000 44 H 5.409930 4.166790 9.275139 0.000000 45 H 11.589386 9.342279 2.284324 10.241991 0.000000 46 H 8.332391 7.920361 4.775650 7.382780 4.298630 47 H 13.104532 11.247222 4.717686 11.430023 2.459916 48 H 10.349686 10.120942 6.330521 8.975933 4.963385 46 47 48 46 H 0.000000 47 H 4.962005 0.000000 48 H 2.485128 4.307243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866381 0.0628575 0.0602028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.5560437727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5017612024 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000193 -0.000101 -0.000428 Rot= 1.000000 0.000006 0.000013 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2824. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1300 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2824. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3347 2943. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26215977 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000015120 0.000003918 0.000036222 2 9 -0.000016345 -0.000007614 -0.000003195 3 9 0.000013433 -0.000001334 0.000002165 4 8 0.000030464 -0.000054330 0.000006184 5 7 -0.000025248 -0.000031248 -0.000090892 6 7 -0.000020091 0.000027296 -0.000034337 7 7 0.000029895 0.000011412 0.000033363 8 7 -0.000083045 0.000042005 0.000020052 9 7 0.000003062 0.000040349 -0.000119657 10 6 0.000044747 0.000043353 -0.000045545 11 6 -0.000015786 -0.000054319 0.000050788 12 6 0.000036299 0.000006235 0.000029999 13 6 -0.000011238 -0.000025982 0.000043672 14 6 -0.000002376 0.000004718 -0.000007434 15 6 -0.000015433 0.000004102 -0.000032360 16 6 -0.000022062 -0.000008945 -0.000013259 17 6 -0.000030569 -0.000002747 -0.000038300 18 6 0.000016981 -0.000029908 0.000014735 19 6 0.000032018 -0.000003735 0.000039680 20 6 0.000028592 0.000016807 -0.000008968 21 6 0.000023467 0.000068727 0.000013258 22 6 -0.000015669 0.000001010 -0.000018075 23 6 -0.000033678 0.000004584 -0.000002570 24 6 -0.000017841 0.000005008 0.000014462 25 6 0.000006949 -0.000049693 0.000054884 26 6 0.000021224 -0.000009870 0.000037077 27 6 0.000011690 0.000013059 -0.000069120 28 6 0.000064808 -0.000009457 0.000044473 29 6 -0.000041282 0.000003107 -0.000029262 30 6 -0.000053780 0.000036620 -0.000130977 31 6 0.000010919 -0.000078272 0.000240282 32 1 0.000017413 0.000007465 -0.000025607 33 1 -0.000008162 0.000004726 0.000021034 34 1 0.000010467 0.000010912 -0.000009195 35 1 0.000003265 -0.000006464 -0.000018551 36 1 0.000009757 0.000005467 0.000007808 37 1 -0.000006629 0.000010899 0.000005130 38 1 -0.000012954 0.000014843 0.000004178 39 1 -0.000011826 0.000000562 -0.000001305 40 1 -0.000007936 -0.000002476 0.000004771 41 1 -0.000003996 0.000002208 -0.000008526 42 1 0.000010868 -0.000004027 -0.000013655 43 1 -0.000000677 -0.000010288 0.000007726 44 1 0.000003460 -0.000012616 0.000008440 45 1 0.000011769 0.000013309 -0.000021184 46 1 0.000018367 0.000005426 0.000002108 47 1 -0.000006044 -0.000005517 0.000005363 48 1 -0.000012364 0.000000718 -0.000005879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240282 RMS 0.000036494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233225 RMS 0.000023826 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.17D-07 DEPred=-9.08D-07 R= 5.69D-01 Trust test= 5.69D-01 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00211 0.00377 0.00546 0.00662 0.00870 Eigenvalues --- 0.01002 0.01174 0.01305 0.01508 0.01685 Eigenvalues --- 0.01694 0.01722 0.01792 0.01879 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02183 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02403 0.02442 0.02503 0.02545 Eigenvalues --- 0.02593 0.02714 0.03974 0.04632 0.04889 Eigenvalues --- 0.05279 0.05471 0.05647 0.05686 0.05940 Eigenvalues --- 0.06371 0.06914 0.07832 0.09232 0.12662 Eigenvalues --- 0.14413 0.15905 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16037 0.16140 0.16149 0.16850 Eigenvalues --- 0.17174 0.18719 0.20037 0.21858 0.22265 Eigenvalues --- 0.22461 0.22917 0.23333 0.23627 0.24070 Eigenvalues --- 0.24163 0.24474 0.24525 0.24917 0.24991 Eigenvalues --- 0.25000 0.25111 0.25246 0.25732 0.27304 Eigenvalues --- 0.27469 0.28143 0.29149 0.29300 0.29851 Eigenvalues --- 0.30309 0.32188 0.32874 0.34213 0.34414 Eigenvalues --- 0.34452 0.34497 0.34640 0.34864 0.35285 Eigenvalues --- 0.35331 0.35346 0.35390 0.35436 0.35507 Eigenvalues --- 0.35570 0.35759 0.35883 0.35894 0.36042 Eigenvalues --- 0.37099 0.39681 0.41212 0.41572 0.42212 Eigenvalues --- 0.42793 0.43017 0.44673 0.45386 0.46136 Eigenvalues --- 0.46564 0.46856 0.47284 0.47383 0.47607 Eigenvalues --- 0.47783 0.47972 0.48875 0.50637 0.52158 Eigenvalues --- 0.52687 0.53305 0.55296 0.56328 0.60443 Eigenvalues --- 0.62642 0.65351 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37032651D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70753 0.60130 0.03021 -0.08999 -0.18791 RFO-DIIS coefs: -0.01338 -0.01245 -0.03530 Iteration 1 RMS(Cart)= 0.00208557 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00003 -0.00024 0.00017 -0.00007 3.30543 R2 3.23649 -0.00002 0.00001 -0.00002 -0.00001 3.23648 R3 2.55805 -0.00001 -0.00010 0.00005 -0.00005 2.55800 R4 2.53725 -0.00001 0.00013 -0.00010 0.00004 2.53729 R5 2.66281 -0.00001 0.00014 -0.00012 0.00002 2.66283 R6 1.84555 0.00002 0.00006 -0.00003 0.00003 1.84557 R7 2.55282 -0.00006 0.00007 -0.00010 -0.00003 2.55279 R8 2.73008 0.00004 0.00015 -0.00010 0.00005 2.73013 R9 2.53379 0.00004 -0.00014 0.00012 -0.00002 2.53378 R10 2.45189 0.00002 0.00005 -0.00002 0.00004 2.45193 R11 2.59974 0.00003 -0.00011 0.00011 -0.00001 2.59973 R12 2.50115 0.00001 0.00000 0.00000 0.00000 2.50115 R13 2.50200 -0.00001 0.00010 -0.00008 0.00002 2.50201 R14 2.55787 0.00001 -0.00009 0.00008 -0.00001 2.55786 R15 2.19865 0.00006 -0.00004 0.00005 0.00001 2.19866 R16 2.94140 0.00001 -0.00033 0.00030 -0.00003 2.94137 R17 2.92858 0.00007 -0.00009 0.00012 0.00004 2.92862 R18 2.89446 0.00006 -0.00038 0.00046 0.00008 2.89454 R19 2.89073 -0.00000 -0.00007 0.00009 0.00002 2.89075 R20 2.83988 -0.00002 0.00010 -0.00008 0.00002 2.83990 R21 2.06901 -0.00003 0.00014 -0.00016 -0.00002 2.06898 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05757 -0.00002 0.00007 -0.00008 -0.00001 2.05755 R24 2.63684 0.00002 -0.00008 0.00015 0.00008 2.63691 R25 2.63772 0.00005 -0.00019 0.00019 -0.00000 2.63772 R26 2.06164 0.00001 -0.00005 0.00004 -0.00000 2.06164 R27 2.06588 -0.00001 0.00005 -0.00006 -0.00001 2.06587 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61883 -0.00002 0.00005 -0.00007 -0.00002 2.61881 R30 2.63052 -0.00002 0.00009 -0.00007 0.00002 2.63054 R31 2.04914 -0.00001 0.00001 -0.00002 -0.00001 2.04913 R32 2.59525 0.00000 0.00004 -0.00003 0.00001 2.59526 R33 2.77360 0.00002 -0.00004 0.00008 0.00003 2.77363 R34 2.62424 0.00002 -0.00005 0.00007 0.00002 2.62426 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04817 R36 2.62259 0.00002 -0.00007 0.00005 -0.00003 2.62257 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04958 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04314 0.00001 -0.00003 0.00004 0.00001 2.04315 R40 2.65226 0.00004 -0.00006 0.00009 0.00003 2.65229 R41 2.65226 0.00006 -0.00020 0.00024 0.00005 2.65230 R42 2.04321 -0.00001 0.00003 -0.00004 -0.00001 2.04320 R43 2.61869 -0.00001 0.00003 -0.00006 -0.00003 2.61866 R44 2.05101 -0.00002 0.00004 -0.00005 -0.00001 2.05100 R45 2.61982 -0.00003 0.00010 -0.00012 -0.00002 2.61980 R46 2.04990 -0.00002 0.00005 -0.00007 -0.00002 2.04988 R47 2.65183 0.00004 -0.00012 0.00016 0.00004 2.65187 R48 2.05080 -0.00000 -0.00001 0.00001 0.00001 2.05081 R49 2.65010 0.00004 -0.00008 0.00009 0.00001 2.65011 R50 2.05099 0.00000 -0.00003 0.00004 0.00001 2.05100 R51 2.69981 -0.00005 0.00012 -0.00015 -0.00003 2.69977 A1 1.56202 -0.00000 0.00006 -0.00003 0.00002 1.56204 A2 1.85999 -0.00002 0.00006 -0.00018 -0.00012 1.85987 A3 2.09141 0.00003 0.00021 -0.00012 0.00010 2.09151 A4 1.91259 -0.00001 -0.00010 0.00013 0.00003 1.91262 A5 2.26697 -0.00002 -0.00007 0.00004 -0.00003 2.26694 A6 1.95547 -0.00002 0.00001 -0.00002 -0.00001 1.95546 A7 1.79109 -0.00002 0.00021 -0.00026 -0.00005 1.79104 A8 1.79078 -0.00008 0.00019 -0.00025 -0.00005 1.79073 A9 1.87917 -0.00001 -0.00011 -0.00007 -0.00018 1.87899 A10 1.90072 0.00001 0.00033 -0.00038 -0.00006 1.90066 A11 1.93587 0.00001 0.00011 -0.00005 0.00006 1.93592 A12 1.92265 -0.00001 0.00013 -0.00002 0.00011 1.92276 A13 1.90955 -0.00001 -0.00011 0.00021 0.00010 1.90965 A14 1.91563 0.00001 -0.00035 0.00031 -0.00003 1.91560 A15 1.94098 0.00001 -0.00016 0.00016 0.00000 1.94098 A16 1.94615 -0.00001 0.00017 -0.00016 0.00000 1.94616 A17 1.85770 -0.00000 0.00005 0.00005 0.00010 1.85780 A18 1.92584 0.00000 0.00003 -0.00002 0.00000 1.92584 A19 1.90712 -0.00000 -0.00011 0.00003 -0.00008 1.90704 A20 1.88360 0.00000 0.00003 -0.00006 -0.00004 1.88356 A21 1.91737 0.00007 0.00016 -0.00010 0.00005 1.91742 A22 1.90181 -0.00002 0.00015 -0.00013 0.00001 1.90183 A23 1.88269 -0.00003 -0.00022 0.00010 -0.00012 1.88257 A24 1.89942 -0.00000 0.00008 0.00006 0.00014 1.89955 A25 1.95508 -0.00002 -0.00026 0.00017 -0.00010 1.95498 A26 1.90683 0.00000 0.00011 -0.00010 0.00001 1.90684 A27 2.14235 0.00003 -0.00042 0.00042 -0.00001 2.14234 A28 2.10612 -0.00001 0.00026 -0.00025 0.00001 2.10613 A29 2.03467 -0.00002 0.00017 -0.00017 -0.00000 2.03466 A30 1.92284 0.00003 -0.00010 0.00018 0.00008 1.92291 A31 1.92863 -0.00001 -0.00000 -0.00003 -0.00003 1.92860 A32 1.92292 -0.00002 0.00009 -0.00012 -0.00003 1.92289 A33 1.89851 -0.00001 -0.00000 -0.00000 -0.00000 1.89851 A34 1.89646 -0.00000 -0.00002 0.00001 -0.00001 1.89645 A35 1.89380 0.00001 0.00003 -0.00004 -0.00001 1.89379 A36 1.98367 0.00001 -0.00000 0.00000 -0.00000 1.98366 A37 2.12121 -0.00002 0.00011 -0.00005 0.00006 2.12127 A38 2.17826 0.00001 -0.00010 0.00005 -0.00005 2.17820 A39 2.08184 0.00002 -0.00018 0.00024 0.00005 2.08190 A40 2.04599 -0.00003 0.00028 -0.00031 -0.00003 2.04596 A41 2.15533 0.00001 -0.00010 0.00007 -0.00002 2.15530 A42 2.13208 0.00001 -0.00009 0.00011 0.00002 2.13210 A43 2.05785 0.00000 0.00009 -0.00005 0.00004 2.05790 A44 2.09323 -0.00001 -0.00001 -0.00006 -0.00006 2.09317 A45 2.00219 0.00000 0.00001 -0.00001 0.00000 2.00220 A46 2.07465 0.00002 -0.00010 0.00015 0.00004 2.07469 A47 2.20625 -0.00002 0.00010 -0.00014 -0.00004 2.20621 A48 2.04857 0.00000 -0.00002 0.00003 0.00000 2.04857 A49 2.11129 0.00000 -0.00003 0.00003 0.00000 2.11130 A50 2.12332 -0.00000 0.00005 -0.00006 -0.00001 2.12331 A51 2.06635 -0.00000 -0.00002 -0.00001 -0.00003 2.06632 A52 2.12230 0.00000 -0.00005 0.00004 -0.00001 2.12229 A53 2.09453 0.00000 0.00007 -0.00003 0.00004 2.09457 A54 1.92665 0.00005 -0.00004 0.00006 0.00001 1.92666 A55 2.14146 -0.00003 0.00015 -0.00011 0.00004 2.14151 A56 2.21504 -0.00001 -0.00011 0.00005 -0.00006 2.21498 A57 1.92142 0.00002 -0.00007 0.00006 -0.00001 1.92140 A58 2.10923 -0.00002 -0.00002 -0.00002 -0.00003 2.10920 A59 2.25247 0.00000 0.00008 -0.00003 0.00005 2.25252 A60 2.06871 0.00000 -0.00006 0.00003 -0.00003 2.06869 A61 2.08510 -0.00000 0.00000 -0.00001 -0.00000 2.08510 A62 2.12937 0.00000 0.00006 -0.00003 0.00003 2.12940 A63 2.12461 -0.00003 0.00017 -0.00021 -0.00004 2.12457 A64 2.08267 0.00002 -0.00007 0.00012 0.00004 2.08272 A65 2.07590 0.00001 -0.00010 0.00010 -0.00000 2.07589 A66 2.00344 0.00006 -0.00026 0.00032 0.00006 2.00350 A67 2.12257 -0.00004 0.00016 -0.00022 -0.00006 2.12252 A68 2.15715 -0.00002 0.00010 -0.00010 -0.00001 2.15714 A69 2.10803 0.00000 0.00006 -0.00005 0.00001 2.10804 A70 2.09949 0.00001 -0.00003 0.00007 0.00004 2.09952 A71 2.07559 -0.00001 -0.00003 -0.00001 -0.00004 2.07555 A72 2.10843 -0.00000 0.00002 -0.00001 0.00001 2.10844 A73 2.07367 0.00001 -0.00004 0.00008 0.00003 2.07370 A74 2.10108 -0.00001 0.00003 -0.00006 -0.00004 2.10104 A75 2.08944 -0.00003 0.00009 -0.00011 -0.00002 2.08942 A76 2.10141 0.00000 0.00003 -0.00005 -0.00002 2.10138 A77 2.09232 0.00003 -0.00012 0.00016 0.00004 2.09236 A78 2.08893 -0.00002 0.00012 -0.00015 -0.00002 2.08891 A79 2.10235 -0.00000 -0.00002 -0.00000 -0.00002 2.10233 A80 2.09190 0.00002 -0.00010 0.00015 0.00005 2.09194 A81 2.09561 0.00004 -0.00019 0.00022 0.00003 2.09564 A82 2.09334 -0.00007 0.00009 -0.00014 -0.00004 2.09329 A83 2.09424 0.00003 0.00010 -0.00008 0.00001 2.09425 A84 3.13893 0.00023 0.00156 0.00125 0.00281 3.14174 A85 3.14112 0.00001 0.00012 -0.00007 0.00005 3.14118 D1 0.00523 -0.00000 0.00002 -0.00011 -0.00008 0.00515 D2 -3.12597 -0.00001 0.00023 -0.00034 -0.00011 -3.12608 D3 -0.00437 0.00000 0.00022 -0.00021 0.00001 -0.00436 D4 3.12539 0.00001 -0.00008 0.00021 0.00013 3.12552 D5 -2.85201 -0.00001 -0.00108 0.00050 -0.00058 -2.85260 D6 -0.76752 -0.00001 -0.00080 0.00022 -0.00059 -0.76811 D7 1.34241 0.00001 -0.00095 0.00032 -0.00063 1.34178 D8 3.00414 0.00000 -0.00014 0.00053 0.00039 3.00453 D9 0.01376 -0.00002 -0.00042 0.00022 -0.00020 0.01357 D10 -1.01249 -0.00002 0.00063 -0.00004 0.00059 -1.01190 D11 1.06690 0.00001 0.00091 -0.00011 0.00079 1.06769 D12 3.13510 -0.00002 0.00099 -0.00024 0.00075 3.13585 D13 1.94306 0.00001 0.00098 0.00034 0.00132 1.94438 D14 -2.26074 0.00003 0.00125 0.00027 0.00153 -2.25921 D15 -0.19253 0.00000 0.00134 0.00014 0.00148 -0.19105 D16 -0.02112 0.00002 0.00050 -0.00029 0.00021 -0.02091 D17 3.12947 0.00001 0.00020 0.00000 0.00020 3.12967 D18 -2.99156 -0.00001 0.00016 -0.00063 -0.00047 -2.99203 D19 0.15903 -0.00002 -0.00015 -0.00033 -0.00048 0.15855 D20 -0.00449 0.00001 -0.00027 0.00040 0.00013 -0.00436 D21 3.12632 0.00001 -0.00048 0.00064 0.00016 3.12647 D22 0.00102 -0.00001 0.00045 -0.00058 -0.00013 0.00089 D23 -3.12717 -0.00001 0.00007 -0.00025 -0.00018 -3.12735 D24 -0.00235 0.00001 0.00022 -0.00009 0.00013 -0.00222 D25 3.13206 0.00001 0.00005 0.00008 0.00013 3.13220 D26 0.01817 -0.00001 -0.00034 0.00022 -0.00012 0.01804 D27 -3.13289 -0.00000 -0.00001 -0.00010 -0.00011 -3.13300 D28 -0.00976 0.00000 0.00007 -0.00008 -0.00001 -0.00977 D29 3.13918 0.00000 0.00024 -0.00025 -0.00001 3.13916 D30 -0.93508 -0.00000 -0.00097 -0.00011 -0.00108 -0.93616 D31 1.22253 0.00000 -0.00093 -0.00014 -0.00107 1.22146 D32 -3.01061 0.00000 -0.00078 -0.00027 -0.00105 -3.01166 D33 -3.00555 -0.00000 -0.00138 0.00041 -0.00097 -3.00652 D34 -0.84794 -0.00000 -0.00134 0.00038 -0.00096 -0.84890 D35 1.20210 -0.00000 -0.00119 0.00025 -0.00094 1.20116 D36 1.17032 -0.00000 -0.00096 -0.00010 -0.00106 1.16926 D37 -2.95526 -0.00000 -0.00093 -0.00013 -0.00105 -2.95631 D38 -0.90522 -0.00000 -0.00078 -0.00026 -0.00103 -0.90625 D39 1.23663 0.00002 0.00017 0.00005 0.00022 1.23685 D40 -0.84423 0.00001 -0.00015 0.00024 0.00009 -0.84413 D41 -2.95450 0.00002 -0.00017 0.00022 0.00005 -2.95445 D42 -2.98933 0.00001 0.00031 -0.00028 0.00003 -2.98930 D43 1.21300 -0.00000 -0.00001 -0.00009 -0.00010 1.21290 D44 -0.89728 0.00001 -0.00003 -0.00011 -0.00014 -0.89742 D45 -0.88567 0.00000 0.00004 0.00017 0.00020 -0.88546 D46 -2.96652 -0.00001 -0.00028 0.00035 0.00007 -2.96645 D47 1.20639 -0.00000 -0.00030 0.00033 0.00003 1.20642 D48 -3.05579 -0.00002 -0.00043 0.00017 -0.00026 -3.05605 D49 0.07476 -0.00002 -0.00028 -0.00008 -0.00036 0.07439 D50 1.15690 -0.00000 -0.00029 0.00016 -0.00013 1.15676 D51 -1.99574 -0.00000 -0.00014 -0.00010 -0.00024 -1.99598 D52 -0.95469 0.00001 -0.00017 -0.00014 -0.00031 -0.95500 D53 2.17586 0.00001 -0.00002 -0.00039 -0.00042 2.17544 D54 1.11566 -0.00000 -0.00026 0.00022 -0.00005 1.11562 D55 -0.98274 -0.00001 -0.00019 0.00012 -0.00007 -0.98281 D56 -3.07533 0.00000 -0.00029 0.00027 -0.00002 -3.07535 D57 -1.05348 0.00000 -0.00038 0.00032 -0.00006 -1.05354 D58 3.13130 -0.00000 -0.00031 0.00023 -0.00008 3.13122 D59 1.03871 0.00001 -0.00041 0.00038 -0.00003 1.03868 D60 -3.12185 -0.00000 -0.00036 0.00039 0.00003 -3.12182 D61 1.06294 -0.00000 -0.00029 0.00030 0.00001 1.06294 D62 -1.02965 0.00000 -0.00039 0.00044 0.00005 -1.02960 D63 1.88093 -0.00001 -0.00107 0.00012 -0.00094 1.87999 D64 -1.24907 -0.00001 -0.00083 -0.00014 -0.00097 -1.25004 D65 -2.23608 -0.00000 -0.00114 0.00020 -0.00094 -2.23702 D66 0.91710 -0.00000 -0.00090 -0.00006 -0.00096 0.91614 D67 -0.15340 -0.00000 -0.00124 0.00019 -0.00105 -0.15444 D68 2.99979 -0.00000 -0.00100 -0.00007 -0.00107 2.99871 D69 -0.00690 -0.00000 -0.00028 0.00014 -0.00013 -0.00703 D70 3.12654 -0.00000 0.00001 -0.00016 -0.00015 3.12639 D71 -3.13787 -0.00000 -0.00042 0.00039 -0.00003 -3.13790 D72 -0.00443 -0.00000 -0.00013 0.00008 -0.00005 -0.00448 D73 -3.12882 0.00000 -0.00001 0.00015 0.00014 -3.12867 D74 0.01940 0.00000 0.00005 0.00010 0.00015 0.01956 D75 0.00239 0.00000 0.00013 -0.00008 0.00005 0.00243 D76 -3.13257 0.00000 0.00019 -0.00013 0.00005 -3.13252 D77 3.13656 0.00000 0.00031 -0.00032 -0.00000 3.13656 D78 -0.00262 0.00000 0.00024 -0.00026 -0.00002 -0.00264 D79 0.00297 -0.00000 0.00003 -0.00002 0.00001 0.00298 D80 -3.13621 -0.00000 -0.00005 0.00004 -0.00001 -3.13622 D81 0.00093 -0.00000 -0.00004 0.00003 -0.00001 0.00092 D82 -3.14089 -0.00000 -0.00008 0.00008 -0.00000 -3.14089 D83 3.13576 -0.00000 -0.00009 0.00008 -0.00001 3.13575 D84 -0.00606 0.00000 -0.00014 0.00013 -0.00001 -0.00607 D85 0.00292 0.00000 -0.00042 0.00049 0.00006 0.00299 D86 -3.12559 -0.00000 -0.00009 0.00002 -0.00007 -3.12566 D87 3.12993 0.00000 -0.00001 0.00013 0.00012 3.13005 D88 0.00142 -0.00000 0.00032 -0.00033 -0.00001 0.00141 D89 -2.96085 -0.00001 -0.00039 -0.00059 -0.00098 -2.96183 D90 0.18299 -0.00001 -0.00038 -0.00060 -0.00098 0.18201 D91 0.19587 -0.00001 -0.00082 -0.00022 -0.00104 0.19483 D92 -2.94348 -0.00001 -0.00081 -0.00023 -0.00104 -2.94452 D93 -3.14079 -0.00000 0.00009 -0.00010 -0.00001 -3.14080 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00162 -0.00000 0.00017 -0.00016 0.00000 -0.00162 D96 3.13983 0.00000 0.00015 -0.00010 0.00005 3.13988 D97 3.13892 0.00000 -0.00009 0.00010 0.00001 3.13893 D98 -0.00253 -0.00000 -0.00007 0.00004 -0.00003 -0.00257 D99 -0.00245 0.00000 -0.00005 0.00005 0.00001 -0.00245 D100 3.13928 -0.00000 -0.00003 -0.00001 -0.00004 3.13924 D101 -3.13114 -0.00000 -0.00004 -0.00003 -0.00007 -3.13121 D102 0.02353 -0.00000 -0.00002 -0.00012 -0.00013 0.02340 D103 0.00822 -0.00000 -0.00005 -0.00002 -0.00007 0.00815 D104 -3.12030 -0.00000 -0.00002 -0.00011 -0.00013 -3.12043 D105 3.13293 0.00000 0.00002 0.00004 0.00006 3.13299 D106 -0.00507 0.00000 0.00000 0.00006 0.00006 -0.00501 D107 -0.00649 0.00000 0.00003 0.00003 0.00006 -0.00642 D108 3.13870 0.00000 0.00001 0.00005 0.00006 3.13876 D109 -0.00443 0.00000 0.00003 0.00001 0.00003 -0.00440 D110 -3.13955 -0.00000 0.00001 -0.00002 -0.00001 -3.13956 D111 3.12426 0.00000 0.00000 0.00010 0.00010 3.12436 D112 -0.01086 0.00000 -0.00001 0.00007 0.00005 -0.01080 D113 0.00100 -0.00000 0.00001 -0.00003 -0.00002 0.00098 D114 -3.13828 -0.00000 -0.00002 0.00001 -0.00001 -3.13829 D115 3.13894 -0.00000 0.00003 -0.00005 -0.00002 3.13892 D116 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00035 D117 -0.00119 -0.00000 0.00001 -0.00000 0.00001 -0.00118 D118 -3.13995 -0.00000 0.00004 -0.00005 -0.00000 -3.13995 D119 3.13396 0.00000 0.00003 0.00003 0.00005 3.13402 D120 -0.00479 -0.00000 0.00006 -0.00002 0.00004 -0.00475 D121 0.00290 0.00000 -0.00003 0.00001 -0.00002 0.00288 D122 -3.14153 0.00000 -0.00006 0.00006 -0.00000 -3.14153 D123 -3.14099 0.00000 -0.00000 -0.00003 -0.00003 -3.14102 D124 -0.00224 0.00000 -0.00003 0.00002 -0.00001 -0.00225 Item Value Threshold Converged? Maximum Force 0.000233 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009230 0.000006 NO RMS Displacement 0.002085 0.000004 NO Predicted change in Energy=-5.675179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761754 -1.634543 2.628194 2 9 0 -3.563085 -1.013349 1.753006 3 9 0 -6.953361 -0.904589 -1.480130 4 8 0 -0.769064 0.273350 -1.203722 5 7 0 -2.136649 1.986290 0.762658 6 7 0 1.555799 -1.069606 0.258665 7 7 0 -1.853060 2.695741 -0.351403 8 7 0 -3.725548 3.484578 0.627326 9 7 0 8.610928 0.933429 -1.745642 10 6 0 -1.497262 -0.217030 -0.101523 11 6 0 -0.873474 -1.583530 0.306243 12 6 0 -1.380132 0.793787 1.067356 13 6 0 -2.971292 -0.418681 -0.465875 14 6 0 -0.803008 -2.537878 -0.887199 15 6 0 0.488981 -1.407352 0.915439 16 6 0 -3.934383 -0.800859 0.468748 17 6 0 -3.416837 -0.210277 -1.772155 18 6 0 2.655475 -0.965281 1.078685 19 6 0 -5.274620 -0.970725 0.159888 20 6 0 -4.751478 -0.369758 -2.134132 21 6 0 -3.259835 2.458435 1.322410 22 6 0 2.411847 -1.234842 2.403104 23 6 0 -5.660031 -0.747549 -1.155458 24 6 0 3.942243 -0.572417 0.492042 25 6 0 -2.834695 3.582824 -0.387000 26 6 0 5.139983 -0.651719 1.219388 27 6 0 3.980229 -0.102029 -0.829779 28 6 0 6.342405 -0.264001 0.650072 29 6 0 5.177343 0.286840 -1.410842 30 6 0 6.366096 0.208914 -0.670936 31 6 0 7.603412 0.608009 -1.263254 32 1 0 -1.531821 -2.008990 1.070625 33 1 0 -0.329338 1.063273 1.196673 34 1 0 -1.763330 0.384542 2.000728 35 1 0 -0.134152 -2.137278 -1.650332 36 1 0 -1.794726 -2.676145 -1.325931 37 1 0 -0.425642 -3.512969 -0.568367 38 1 0 -0.983451 1.223212 -1.278684 39 1 0 -2.684833 0.079020 -2.518010 40 1 0 -5.989297 -1.264114 0.920075 41 1 0 -5.087639 -0.206013 -3.152229 42 1 0 -3.686395 2.036208 2.221228 43 1 0 3.095401 -1.209736 3.240415 44 1 0 -2.899279 4.325500 -1.170128 45 1 0 5.138841 -1.030723 2.236405 46 1 0 3.053710 -0.044089 -1.390926 47 1 0 7.265148 -0.329684 1.217505 48 1 0 5.199716 0.652625 -2.432444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456015 0.000000 3 F 8.771211 4.686039 0.000000 4 O 4.546102 4.266660 6.301545 0.000000 5 N 4.999139 3.466027 6.048801 2.944673 0.000000 6 N 2.562095 5.332841 8.686566 3.057302 4.819406 7 N 5.870827 4.594570 6.344246 2.787377 1.350880 8 N 7.095403 4.639493 5.841655 4.733446 2.188100 9 N 9.345291 12.815502 15.674690 9.418792 11.086501 10 C 3.816262 2.888084 5.669419 1.409108 2.451580 11 C 2.840427 3.106805 6.373156 2.395600 3.814123 12 C 3.594534 2.915672 6.358856 2.408744 1.444722 13 C 4.998721 2.372189 4.137837 2.423455 2.826624 14 C 3.952528 4.112529 6.391090 2.829195 4.996870 15 C 1.749157 4.156441 7.834537 2.982999 4.293493 16 C 5.235642 1.353637 3.594873 3.737690 3.329629 17 C 6.233156 3.618436 3.615847 2.750947 3.590134 18 C 2.536744 6.255199 9.943890 4.297797 5.637029 19 C 6.555227 2.338631 2.347808 4.869003 4.353634 20 C 7.394265 4.115377 2.358400 4.139912 4.558474 21 C 5.884787 3.511504 5.727677 4.166518 1.340817 22 C 1.712669 6.014275 10.143751 5.040043 5.809954 23 C 7.506137 3.595412 1.342675 4.996611 4.854612 24 C 3.975772 7.623280 11.077634 5.078125 6.600995 25 C 7.017604 5.122010 6.188313 3.985785 2.087559 26 C 4.703145 8.726908 12.393559 6.453220 7.753519 27 C 4.966363 8.025140 10.982278 4.778758 6.656810 28 C 6.077419 9.994835 13.480560 7.368738 8.773303 29 C 6.285137 9.385920 12.189268 5.950028 7.817078 30 C 6.759530 10.293593 13.390393 7.155315 8.804029 31 C 8.184173 11.679781 14.636755 8.379373 10.043543 32 H 2.797627 2.362833 6.092548 3.311121 4.052520 33 H 3.243138 3.883167 7.410494 2.565001 2.075259 34 H 3.293398 2.292288 6.380803 3.356996 2.058587 35 H 4.400133 4.960192 6.931818 2.532529 5.180378 36 H 4.822409 3.920694 5.456528 3.125131 5.120294 37 H 3.893121 4.634697 7.088446 3.854585 5.911092 38 H 5.145503 4.565946 6.340973 0.976636 2.465609 39 H 6.426405 4.495128 4.501667 2.331371 3.834184 40 H 6.973635 2.577434 2.611448 5.841673 5.043095 41 H 8.346819 5.199749 2.600931 4.761991 5.370370 42 H 5.781528 3.087756 5.746426 4.832056 2.128763 43 H 2.449732 6.825423 11.106497 6.073219 6.612731 44 H 7.959430 6.122798 6.624614 4.578085 3.128765 45 H 4.435875 8.715360 12.651082 6.959771 8.012930 46 H 4.892436 7.389570 10.044395 3.840496 5.974963 47 H 6.781360 10.863002 14.483568 8.412762 9.693524 48 H 7.108917 9.852926 12.289389 6.105731 8.112311 6 7 8 9 10 6 N 0.000000 7 N 5.115696 0.000000 8 N 6.983490 2.255301 0.000000 9 N 7.602910 10.702556 12.819048 0.000000 10 C 3.190266 2.945041 4.381596 10.305445 0.000000 11 C 2.483495 4.438947 5.824358 10.024929 1.556505 12 C 3.570140 2.419497 3.596520 10.380450 1.549758 13 C 4.630681 3.311068 4.123036 11.730892 1.531724 14 C 3.005460 5.364741 6.863308 10.070208 2.546685 15 C 1.297507 4.891362 6.463454 8.861525 2.529079 16 C 5.500769 4.150995 4.293452 12.856754 2.570141 17 C 5.439649 3.592892 4.416421 12.082049 2.544764 18 C 1.375720 5.981231 7.792459 6.859253 4.381552 19 C 6.831849 5.040978 4.740026 14.144445 3.860678 20 C 6.782109 4.579982 4.851195 13.431423 3.839889 21 C 6.063741 2.199314 1.324009 12.355307 3.506047 22 C 2.314896 6.420765 7.943169 7.768017 4.752918 23 C 7.360140 5.195745 4.983116 14.381734 4.326762 24 C 2.448832 6.706549 8.675974 5.391792 5.483323 25 C 6.429497 1.323552 1.353561 11.826559 4.038455 26 C 3.734166 7.910470 9.800874 4.832345 6.781355 27 C 2.828211 6.487189 8.623567 4.832634 5.526888 28 C 4.869682 8.770900 10.743185 3.509912 7.875752 29 C 4.212218 7.506782 9.676834 3.509940 6.820450 30 C 5.063372 8.593075 10.689094 2.592139 7.895445 31 C 6.457883 9.727022 11.840366 1.163480 9.211545 32 H 3.327930 4.925429 5.931967 10.929984 2.141552 33 H 2.997127 2.717208 4.209645 9.412887 2.165303 34 H 4.020690 3.298820 3.917493 11.043632 2.202758 35 H 2.764077 5.291496 7.049192 9.269021 2.818550 36 H 4.039546 5.459878 6.745206 11.021925 2.763134 37 H 3.252708 6.374376 7.828456 10.139824 3.497073 38 H 3.750766 1.945357 4.033082 9.610106 1.929768 39 H 5.197329 3.497608 4.751216 11.354330 2.708760 40 H 7.576528 5.865626 5.268809 15.003394 4.724239 41 H 7.517663 5.169846 5.455346 13.817654 4.711448 42 H 6.401432 3.227155 2.154027 12.968282 3.906989 43 H 3.358698 7.255424 8.682751 7.737891 5.765984 44 H 7.141172 2.102617 2.149584 12.013419 4.872591 45 H 4.092818 8.334864 10.077423 5.636486 7.082786 46 H 2.452870 5.715214 7.904629 5.653675 4.733266 47 H 5.836397 9.734290 11.648704 3.490962 8.861848 48 H 4.846264 7.631953 9.851015 3.490977 7.144159 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520690 2.520449 0.000000 14 C 1.529722 3.905553 3.061040 0.000000 15 C 1.502811 2.891656 3.854736 2.489343 0.000000 16 C 3.163566 3.070086 1.395394 3.829013 4.487039 17 C 3.560093 3.635813 1.395820 3.610121 4.889946 18 C 3.665021 4.402337 5.860456 4.277717 2.217154 19 C 4.446014 4.370817 2.449827 4.852595 5.829289 20 C 4.739999 4.792633 2.440192 4.673970 6.151333 21 C 4.802582 2.523765 3.399855 5.990118 5.400330 22 C 3.913022 4.503184 6.154295 4.781139 2.437277 23 C 5.074107 5.063018 2.795174 5.183427 6.521833 24 C 4.924226 5.524959 6.981275 5.318153 3.577904 25 C 5.569398 3.465492 4.004613 6.468458 6.135555 26 C 6.153354 6.680157 8.287774 6.581371 4.721778 27 C 5.200367 5.756307 6.968238 5.368055 4.115637 28 C 7.343588 7.805806 9.381589 7.654452 5.969945 29 C 6.561939 7.028437 8.233527 6.634593 5.501145 30 C 7.521908 7.960388 9.360702 7.680344 6.298363 31 C 8.895153 9.282796 10.654307 8.983647 7.708664 32 H 1.094859 2.806880 2.638558 2.154985 2.114165 33 H 2.845086 1.092480 3.455455 4.187501 2.617771 34 H 2.745256 1.088809 2.861549 4.219345 3.075978 35 H 2.163659 4.186816 3.522198 1.090973 2.739391 36 H 2.169449 4.235580 2.687034 1.093211 3.442223 37 H 2.165232 4.704762 4.008173 1.093097 2.733466 38 H 3.225196 2.417780 2.703328 3.785712 3.728552 39 H 3.744530 3.881751 2.130968 3.612335 4.906218 40 H 5.162409 5.049857 3.426948 5.637935 6.479864 41 H 5.622969 5.705270 3.426464 5.378292 7.006271 42 H 4.968118 2.862496 3.709228 6.236866 5.567491 43 H 4.949854 5.363458 7.153119 5.830845 3.498284 44 H 6.418738 4.448274 4.796708 7.181946 6.978215 45 H 6.338694 6.869681 8.570365 6.879970 4.848504 46 H 4.546760 5.138495 6.107101 4.620281 3.708859 47 H 8.284908 8.719266 10.374314 8.625604 6.867973 48 H 7.027406 7.454054 8.472335 6.971355 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.374508 0.000000 18 C 6.620067 6.750578 0.000000 19 C 1.385815 2.786115 7.983147 0.000000 20 C 2.761969 1.392023 8.095665 2.428450 0.000000 21 C 3.436095 4.089377 6.839016 4.143664 4.708647 22 C 6.648663 7.242657 1.373354 8.011464 8.523386 23 C 2.370389 2.387655 8.613155 1.388699 1.387803 24 C 7.879973 7.708034 1.467741 9.231443 9.083978 25 C 4.599814 4.079848 7.278425 5.194914 4.727519 26 C 9.106582 9.075427 2.508166 10.473217 10.448282 27 C 8.050815 7.457639 2.478389 9.348065 8.832651 28 C 10.292399 10.055490 3.777427 11.648821 11.438410 29 C 9.366936 8.616124 3.758373 10.643881 9.976760 30 C 10.412415 9.853638 4.267156 11.729795 11.228369 31 C 11.751828 11.062299 5.695788 13.052258 12.424080 32 H 2.755747 3.856170 4.315419 3.989484 4.829465 33 H 4.123253 4.468615 3.610826 5.446824 5.718668 34 H 2.909572 4.162036 4.711478 4.189821 5.157040 35 H 4.551733 3.808437 4.074694 5.573344 4.967684 36 H 3.363883 2.985107 5.339806 4.150396 3.836012 37 H 4.554384 4.615639 4.323977 5.523219 5.571736 38 H 3.982258 2.867014 4.856797 5.029611 4.179399 39 H 3.355039 1.084353 6.522705 3.870414 2.149369 40 H 2.154292 3.869914 8.651390 1.083847 3.414710 41 H 3.846468 2.167072 8.856238 3.404390 1.084592 42 H 3.343895 4.589823 7.108703 3.976585 5.088442 43 H 7.567509 8.278528 2.219543 8.922109 9.548028 44 H 5.480593 4.604734 7.994049 5.954929 5.138618 45 H 9.246667 9.483739 2.740748 10.618649 10.833138 46 H 7.270800 6.483897 2.665739 8.522016 7.847252 47 H 11.234418 11.093112 4.655356 12.600607 12.475351 48 H 9.693364 8.684789 4.628046 10.911791 10.008023 21 22 23 24 25 21 C 0.000000 22 C 6.853917 0.000000 23 C 4.709469 8.834933 0.000000 24 C 7.857831 2.536350 9.744157 0.000000 25 C 2.089755 7.649888 5.227349 7.997852 0.000000 26 C 8.957713 3.030502 11.058453 1.403532 9.171005 27 C 7.975364 3.767575 9.667335 1.403539 7.759986 28 C 10.003335 4.411908 12.147107 2.425051 10.004637 29 C 9.130852 4.950723 10.889621 2.425853 8.723790 30 C 10.084262 5.212507 12.073828 2.799654 9.804002 31 C 11.319005 6.617448 13.332969 4.228313 10.889051 32 H 4.796594 4.234067 4.856829 5.688925 5.923726 33 H 3.248092 3.775037 6.101465 4.628001 3.890112 34 H 2.645879 4.496267 5.140760 5.978751 4.132562 35 H 6.302988 4.871021 5.719404 4.863697 6.450466 36 H 5.960216 5.803302 4.323092 6.375227 6.413878 37 H 6.874980 4.697962 5.949038 5.371195 7.495779 38 H 3.670612 5.579036 5.076365 5.533734 3.128894 39 H 4.554237 7.205536 3.375139 7.307731 4.103695 40 H 4.633488 8.531088 2.164045 9.964796 5.928977 41 H 5.519289 9.389490 2.146623 9.744421 5.203608 42 H 1.080788 6.922529 4.800682 8.245673 3.149645 43 H 7.584409 1.081188 9.807900 2.945653 8.443507 44 H 3.135072 8.479001 5.775620 8.576644 1.081216 45 H 9.140425 2.739698 11.322568 2.164414 9.578327 46 H 7.313390 4.027970 8.745260 2.148067 6.988253 47 H 10.888521 5.077350 13.147845 3.409826 10.949383 48 H 9.429946 5.892136 11.023851 3.410951 8.793275 26 27 28 29 30 26 C 0.000000 27 C 2.417907 0.000000 28 C 1.385736 2.792144 0.000000 29 C 2.792919 1.386338 2.430671 0.000000 30 C 2.411922 2.411282 1.403308 1.402380 0.000000 31 C 3.717379 3.717460 2.451807 2.451682 1.428659 32 H 6.810087 6.134389 8.076217 7.512748 8.386252 33 H 5.731944 4.902734 6.824411 6.142110 7.003337 34 H 7.024248 6.421604 8.243047 7.734422 8.558984 35 H 6.185360 4.663011 7.123680 5.843430 6.979760 36 H 7.659448 6.342109 8.714123 7.576030 8.680530 37 H 6.508380 5.578042 7.605711 6.822151 7.745363 38 H 6.874021 5.157121 7.720108 6.232947 7.444058 39 H 8.702292 6.877933 9.573163 7.942469 9.238392 40 H 11.150135 10.188419 12.375137 11.512275 12.544197 41 H 11.131664 9.361134 12.046027 10.423300 11.726766 42 H 9.280818 8.523956 10.408473 9.737457 10.618672 43 H 2.928523 4.310037 4.259968 5.311159 5.292323 44 H 9.752550 8.188191 10.477851 9.033301 10.150993 45 H 1.085343 3.406808 2.133748 3.878126 3.390499 46 H 3.396394 1.084749 3.876796 2.149355 3.399162 47 H 2.149427 3.877357 1.085242 3.412805 2.159766 48 H 3.878242 2.150625 3.412894 1.085344 2.158758 31 32 33 34 35 31 C 0.000000 32 H 9.785098 0.000000 33 H 8.317874 3.301613 0.000000 34 H 9.921662 2.578310 1.778627 0.000000 35 H 8.219265 3.061624 4.288013 4.726947 0.000000 36 H 9.955631 2.501539 4.742799 4.520559 1.775703 37 H 9.051576 2.484326 4.905775 4.855949 1.774300 38 H 8.608886 4.033247 2.565314 3.473632 3.486018 39 H 10.377969 4.309005 4.507325 4.621851 3.488670 40 H 13.893650 4.521792 6.126041 4.663119 6.453846 41 H 12.856657 5.807501 6.570043 6.160580 5.524719 42 H 11.901307 4.725432 3.642272 2.544563 6.710096 43 H 6.626416 5.172812 4.590456 5.261732 5.933781 44 H 11.141586 6.856870 4.780007 5.184193 7.045851 45 H 4.583357 6.842059 5.947002 7.049715 6.643466 46 H 4.597969 5.563017 4.400787 5.906853 3.822459 47 H 2.673547 8.957026 7.721204 9.090489 8.138890 48 H 2.673341 8.041721 6.626429 8.258868 6.070041 36 37 38 39 40 36 H 0.000000 37 H 1.774420 0.000000 38 H 3.983138 4.821525 0.000000 39 H 3.131179 4.669843 2.395790 0.000000 40 H 4.963144 6.182804 6.006649 4.954182 0.000000 41 H 4.503354 6.272680 4.732570 2.501390 4.303049 42 H 6.194112 7.014821 4.496249 5.224375 4.229479 43 H 6.849469 5.675337 6.555801 8.260234 9.376497 44 H 7.089947 8.241516 3.647790 4.460422 6.720190 45 H 7.966932 6.707590 7.410703 9.222032 11.208151 46 H 5.517180 4.981528 4.232885 5.849474 9.413032 47 H 9.698262 8.512984 8.756816 10.635941 13.290672 48 H 7.824788 7.243729 6.315717 7.905850 11.836693 41 42 43 44 45 41 H 0.000000 42 H 5.988747 0.000000 43 H 10.432426 7.587335 0.000000 44 H 5.408535 4.166738 9.275124 0.000000 45 H 11.588719 9.342969 2.283797 10.242312 0.000000 46 H 8.331265 7.924916 4.775960 7.387837 4.298691 47 H 13.103482 11.249053 4.717356 11.431846 2.459837 48 H 10.348190 10.125904 6.330708 8.982047 4.963418 46 47 48 46 H 0.000000 47 H 4.962025 0.000000 48 H 2.485058 4.307327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865840 0.0628397 0.0602012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4509806415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3967022880 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000016 -0.000044 -0.000254 Rot= 1.000000 0.000017 -0.000006 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 812 242. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26216023 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000013777 -0.000005106 0.000050034 2 9 0.000002594 -0.000005158 0.000004738 3 9 0.000024162 0.000001197 0.000004415 4 8 -0.000006274 -0.000034183 0.000003614 5 7 -0.000006079 -0.000040840 -0.000064062 6 7 -0.000021845 0.000006728 -0.000023879 7 7 0.000009462 0.000000701 0.000035012 8 7 -0.000063400 0.000029894 0.000019315 9 7 0.000051632 0.000013396 -0.000021460 10 6 0.000054159 0.000051977 -0.000057931 11 6 -0.000016255 -0.000053718 0.000055093 12 6 0.000013452 -0.000003608 0.000026984 13 6 -0.000009772 -0.000026623 0.000072692 14 6 -0.000000320 0.000008842 -0.000003144 15 6 -0.000006117 0.000026236 -0.000063302 16 6 -0.000005620 0.000005828 -0.000037041 17 6 -0.000033800 -0.000003447 -0.000039108 18 6 0.000025075 -0.000016383 0.000015961 19 6 0.000026349 -0.000003774 0.000028368 20 6 0.000041256 0.000018071 -0.000006611 21 6 0.000007250 0.000064267 0.000007983 22 6 -0.000020276 0.000000054 -0.000018251 23 6 -0.000054994 -0.000004365 0.000002009 24 6 -0.000018631 0.000006385 0.000012948 25 6 0.000014548 -0.000026698 0.000029677 26 6 0.000006541 -0.000012724 0.000035385 27 6 0.000014009 0.000003678 -0.000041386 28 6 0.000042220 -0.000003813 0.000022649 29 6 -0.000024126 0.000011342 -0.000040183 30 6 0.000013000 0.000002258 -0.000004215 31 6 -0.000088710 -0.000019672 0.000027088 32 1 0.000001617 0.000010072 -0.000021245 33 1 -0.000003439 -0.000002397 0.000013815 34 1 0.000012782 0.000006769 0.000003033 35 1 0.000005082 -0.000002342 -0.000017079 36 1 0.000008944 0.000003558 0.000006433 37 1 -0.000003435 0.000007938 0.000004601 38 1 -0.000002826 0.000003711 -0.000000356 39 1 -0.000007881 0.000000977 -0.000000488 40 1 -0.000005725 -0.000001382 0.000002736 41 1 -0.000004681 0.000001558 -0.000004936 42 1 0.000010920 -0.000011291 -0.000013635 43 1 -0.000002645 -0.000009662 0.000004894 44 1 0.000002295 -0.000007888 0.000007663 45 1 0.000007381 0.000010422 -0.000019926 46 1 0.000010710 0.000003462 0.000002532 47 1 -0.000006117 -0.000003924 0.000000223 48 1 -0.000006250 -0.000000324 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088710 RMS 0.000024728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056401 RMS 0.000013814 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.63D-07 DEPred=-5.68D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 6.19D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00256 0.00375 0.00567 0.00657 0.00907 Eigenvalues --- 0.01006 0.01185 0.01320 0.01513 0.01673 Eigenvalues --- 0.01697 0.01709 0.01796 0.01875 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02261 0.02396 0.02439 0.02502 0.02550 Eigenvalues --- 0.02593 0.02726 0.03977 0.04882 0.05108 Eigenvalues --- 0.05469 0.05643 0.05683 0.05912 0.06246 Eigenvalues --- 0.06446 0.07519 0.08395 0.09182 0.12677 Eigenvalues --- 0.14693 0.15950 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16052 0.16088 0.16217 0.16870 Eigenvalues --- 0.17278 0.18765 0.20255 0.21972 0.22333 Eigenvalues --- 0.22529 0.22854 0.23353 0.23642 0.24123 Eigenvalues --- 0.24167 0.24519 0.24852 0.24984 0.24997 Eigenvalues --- 0.25033 0.25147 0.25244 0.25859 0.27265 Eigenvalues --- 0.27418 0.28239 0.28986 0.29377 0.29594 Eigenvalues --- 0.30646 0.32316 0.33051 0.34188 0.34405 Eigenvalues --- 0.34452 0.34493 0.34559 0.34830 0.35318 Eigenvalues --- 0.35339 0.35354 0.35388 0.35437 0.35480 Eigenvalues --- 0.35558 0.35776 0.35887 0.35891 0.36062 Eigenvalues --- 0.36659 0.39742 0.41149 0.41544 0.42239 Eigenvalues --- 0.42841 0.43304 0.44595 0.45402 0.45914 Eigenvalues --- 0.46550 0.47110 0.47361 0.47573 0.47637 Eigenvalues --- 0.47736 0.47980 0.48751 0.49487 0.52027 Eigenvalues --- 0.52695 0.53120 0.55203 0.56319 0.60305 Eigenvalues --- 0.62297 0.65188 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.52876266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12058 0.04757 0.11641 -0.18455 -0.06238 RFO-DIIS coefs: -0.02249 -0.00153 -0.00348 -0.01014 Iteration 1 RMS(Cart)= 0.00190350 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30543 0.00004 -0.00010 0.00014 0.00004 3.30546 R2 3.23648 -0.00002 0.00006 -0.00009 -0.00003 3.23645 R3 2.55800 0.00000 -0.00003 0.00001 -0.00002 2.55798 R4 2.53729 -0.00002 0.00002 -0.00004 -0.00002 2.53727 R5 2.66283 -0.00002 0.00003 -0.00005 -0.00002 2.66281 R6 1.84557 0.00000 0.00003 -0.00001 0.00002 1.84560 R7 2.55279 -0.00005 0.00008 -0.00015 -0.00007 2.55272 R8 2.73013 0.00002 0.00001 0.00005 0.00006 2.73019 R9 2.53378 0.00004 -0.00007 0.00009 0.00003 2.53380 R10 2.45193 0.00000 -0.00001 0.00002 0.00002 2.45195 R11 2.59973 0.00003 -0.00006 0.00008 0.00002 2.59976 R12 2.50115 0.00001 -0.00001 0.00002 0.00001 2.50116 R13 2.50201 -0.00000 0.00003 -0.00003 0.00001 2.50202 R14 2.55786 0.00001 -0.00005 0.00005 -0.00000 2.55786 R15 2.19866 0.00006 -0.00003 0.00006 0.00003 2.19868 R16 2.94137 0.00000 -0.00008 0.00006 -0.00002 2.94135 R17 2.92862 0.00004 -0.00008 0.00018 0.00010 2.92872 R18 2.89454 0.00002 -0.00010 0.00018 0.00008 2.89462 R19 2.89075 -0.00001 0.00004 -0.00004 0.00000 2.89076 R20 2.83990 -0.00002 0.00008 -0.00009 -0.00001 2.83989 R21 2.06898 -0.00002 0.00006 -0.00011 -0.00004 2.06894 R22 2.06449 -0.00000 0.00000 -0.00001 -0.00001 2.06448 R23 2.05755 -0.00001 0.00002 -0.00003 -0.00001 2.05754 R24 2.63691 -0.00002 0.00001 0.00000 0.00001 2.63693 R25 2.63772 0.00004 -0.00008 0.00013 0.00005 2.63776 R26 2.06164 0.00001 -0.00003 0.00005 0.00001 2.06165 R27 2.06587 -0.00001 0.00001 -0.00003 -0.00003 2.06584 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06564 R29 2.61881 -0.00001 -0.00001 -0.00003 -0.00003 2.61878 R30 2.63054 -0.00002 0.00004 -0.00005 -0.00001 2.63053 R31 2.04913 -0.00000 0.00001 -0.00002 -0.00001 2.04912 R32 2.59526 0.00000 0.00001 0.00000 0.00001 2.59527 R33 2.77363 0.00000 0.00002 0.00002 0.00004 2.77366 R34 2.62426 0.00002 0.00001 0.00003 0.00005 2.62431 R35 2.04817 0.00000 -0.00000 0.00002 0.00001 2.04819 R36 2.62257 0.00003 -0.00004 0.00006 0.00002 2.62258 R37 2.04958 0.00001 -0.00001 0.00003 0.00002 2.04960 R38 2.04239 -0.00001 0.00003 -0.00005 -0.00003 2.04237 R39 2.04315 0.00000 -0.00000 0.00001 0.00001 2.04316 R40 2.65229 0.00003 -0.00003 0.00009 0.00005 2.65234 R41 2.65230 0.00004 -0.00002 0.00011 0.00008 2.65239 R42 2.04320 -0.00001 0.00003 -0.00004 -0.00002 2.04319 R43 2.61866 0.00000 -0.00003 0.00001 -0.00002 2.61864 R44 2.05100 -0.00002 0.00003 -0.00007 -0.00004 2.05096 R45 2.61980 -0.00002 0.00001 -0.00005 -0.00004 2.61976 R46 2.04988 -0.00001 0.00001 -0.00004 -0.00003 2.04985 R47 2.65187 0.00003 -0.00001 0.00007 0.00006 2.65193 R48 2.05081 -0.00000 0.00001 -0.00001 -0.00000 2.05081 R49 2.65011 0.00002 -0.00004 0.00007 0.00003 2.65015 R50 2.05100 -0.00000 0.00001 -0.00000 0.00001 2.05101 R51 2.69977 -0.00004 0.00005 -0.00012 -0.00007 2.69970 A1 1.56204 -0.00001 0.00005 -0.00007 -0.00001 1.56203 A2 1.85987 0.00000 0.00006 -0.00013 -0.00007 1.85979 A3 2.09151 0.00002 0.00012 0.00003 0.00015 2.09165 A4 1.91262 -0.00002 -0.00002 0.00001 -0.00001 1.91261 A5 2.26694 0.00000 -0.00004 0.00008 0.00004 2.26697 A6 1.95546 -0.00002 0.00008 -0.00010 -0.00002 1.95544 A7 1.79104 -0.00000 0.00016 -0.00020 -0.00004 1.79101 A8 1.79073 -0.00006 0.00027 -0.00039 -0.00012 1.79060 A9 1.87899 0.00000 -0.00008 -0.00002 -0.00010 1.87889 A10 1.90066 0.00002 0.00005 0.00012 0.00017 1.90083 A11 1.93592 0.00000 0.00007 0.00007 0.00014 1.93606 A12 1.92276 -0.00002 0.00012 -0.00015 -0.00004 1.92272 A13 1.90965 -0.00001 0.00007 -0.00017 -0.00010 1.90955 A14 1.91560 0.00001 -0.00022 0.00015 -0.00007 1.91552 A15 1.94098 0.00001 0.00002 0.00000 0.00002 1.94100 A16 1.94616 -0.00001 0.00007 -0.00010 -0.00003 1.94613 A17 1.85780 -0.00001 0.00006 -0.00005 0.00002 1.85782 A18 1.92584 -0.00000 0.00002 0.00000 0.00002 1.92586 A19 1.90704 -0.00000 -0.00007 0.00003 -0.00004 1.90700 A20 1.88356 0.00001 -0.00011 0.00011 0.00001 1.88357 A21 1.91742 0.00004 -0.00003 0.00021 0.00018 1.91760 A22 1.90183 -0.00001 0.00008 -0.00006 0.00002 1.90184 A23 1.88257 -0.00002 -0.00010 -0.00003 -0.00013 1.88244 A24 1.89955 -0.00000 0.00011 0.00001 0.00012 1.89968 A25 1.95498 -0.00001 -0.00017 0.00005 -0.00012 1.95487 A26 1.90684 -0.00000 0.00011 -0.00019 -0.00008 1.90677 A27 2.14234 0.00000 -0.00017 0.00012 -0.00005 2.14229 A28 2.10613 0.00001 0.00009 -0.00003 0.00006 2.10620 A29 2.03466 -0.00001 0.00008 -0.00009 -0.00001 2.03465 A30 1.92291 0.00002 -0.00009 0.00021 0.00012 1.92303 A31 1.92860 -0.00001 0.00003 -0.00008 -0.00005 1.92855 A32 1.92289 -0.00001 0.00005 -0.00013 -0.00008 1.92281 A33 1.89851 -0.00000 0.00002 -0.00001 0.00001 1.89852 A34 1.89645 -0.00000 -0.00002 0.00002 0.00001 1.89646 A35 1.89379 0.00001 0.00001 -0.00001 -0.00000 1.89379 A36 1.98366 0.00001 -0.00006 0.00007 0.00001 1.98368 A37 2.12127 -0.00003 0.00015 -0.00017 -0.00002 2.12125 A38 2.17820 0.00003 -0.00009 0.00010 0.00001 2.17821 A39 2.08190 -0.00001 -0.00004 0.00003 -0.00000 2.08189 A40 2.04596 -0.00001 0.00010 -0.00011 -0.00000 2.04595 A41 2.15530 0.00001 -0.00007 0.00007 0.00001 2.15531 A42 2.13210 0.00000 -0.00003 0.00005 0.00001 2.13211 A43 2.05790 0.00000 -0.00001 0.00005 0.00004 2.05793 A44 2.09317 -0.00001 0.00005 -0.00009 -0.00005 2.09312 A45 2.00220 0.00000 -0.00001 0.00000 -0.00001 2.00219 A46 2.07469 0.00001 -0.00002 0.00006 0.00004 2.07473 A47 2.20621 -0.00001 0.00003 -0.00006 -0.00003 2.20618 A48 2.04857 -0.00000 0.00001 -0.00001 0.00000 2.04858 A49 2.11130 0.00000 -0.00000 0.00003 0.00003 2.11132 A50 2.12331 -0.00000 -0.00001 -0.00002 -0.00003 2.12328 A51 2.06632 -0.00000 -0.00001 -0.00000 -0.00001 2.06631 A52 2.12229 0.00000 -0.00001 0.00001 0.00000 2.12230 A53 2.09457 -0.00000 0.00001 -0.00000 0.00001 2.09458 A54 1.92666 0.00004 -0.00015 0.00022 0.00008 1.92674 A55 2.14151 -0.00003 0.00015 -0.00020 -0.00005 2.14146 A56 2.21498 -0.00000 -0.00000 -0.00002 -0.00003 2.21495 A57 1.92140 0.00002 -0.00006 0.00009 0.00003 1.92143 A58 2.10920 -0.00002 0.00003 -0.00011 -0.00008 2.10912 A59 2.25252 0.00000 0.00003 0.00002 0.00005 2.25257 A60 2.06869 0.00001 -0.00004 0.00003 -0.00000 2.06869 A61 2.08510 -0.00000 0.00002 -0.00002 0.00000 2.08510 A62 2.12940 -0.00001 0.00002 -0.00002 0.00000 2.12940 A63 2.12457 -0.00001 0.00003 -0.00007 -0.00004 2.12453 A64 2.08272 0.00000 -0.00001 0.00003 0.00003 2.08275 A65 2.07589 0.00001 -0.00002 0.00004 0.00001 2.07591 A66 2.00350 0.00004 -0.00027 0.00037 0.00010 2.00361 A67 2.12252 -0.00002 0.00013 -0.00021 -0.00009 2.12243 A68 2.15714 -0.00002 0.00014 -0.00016 -0.00002 2.15712 A69 2.10804 -0.00000 0.00001 -0.00002 -0.00001 2.10803 A70 2.09952 0.00001 -0.00001 0.00006 0.00006 2.09958 A71 2.07555 -0.00000 -0.00000 -0.00004 -0.00005 2.07550 A72 2.10844 0.00001 -0.00002 0.00003 0.00001 2.10845 A73 2.07370 0.00000 -0.00003 0.00004 0.00001 2.07371 A74 2.10104 -0.00001 0.00004 -0.00007 -0.00003 2.10102 A75 2.08942 -0.00002 0.00005 -0.00009 -0.00004 2.08938 A76 2.10138 0.00000 0.00001 -0.00003 -0.00002 2.10137 A77 2.09236 0.00002 -0.00006 0.00012 0.00006 2.09243 A78 2.08891 -0.00002 0.00006 -0.00012 -0.00006 2.08886 A79 2.10233 0.00000 -0.00001 0.00001 -0.00001 2.10232 A80 2.09194 0.00001 -0.00005 0.00011 0.00006 2.09201 A81 2.09564 0.00003 -0.00008 0.00016 0.00008 2.09572 A82 2.09329 -0.00001 0.00005 -0.00009 -0.00004 2.09325 A83 2.09425 -0.00001 0.00003 -0.00008 -0.00004 2.09421 A84 3.14174 -0.00001 0.00016 -0.00041 -0.00025 3.14149 A85 3.14118 0.00000 0.00002 0.00016 0.00017 3.14135 D1 0.00515 -0.00000 0.00010 -0.00016 -0.00006 0.00509 D2 -3.12608 -0.00000 0.00000 -0.00016 -0.00016 -3.12624 D3 -0.00436 -0.00000 0.00004 -0.00005 -0.00001 -0.00437 D4 3.12552 0.00000 0.00003 0.00017 0.00020 3.12572 D5 -2.85260 -0.00000 -0.00086 0.00014 -0.00073 -2.85333 D6 -0.76811 -0.00001 -0.00074 0.00001 -0.00073 -0.76884 D7 1.34178 0.00001 -0.00094 0.00031 -0.00063 1.34116 D8 3.00453 0.00001 0.00033 0.00031 0.00064 3.00517 D9 0.01357 -0.00001 -0.00002 -0.00042 -0.00044 0.01312 D10 -1.01190 -0.00001 0.00081 -0.00070 0.00011 -1.01179 D11 1.06769 0.00000 0.00098 -0.00060 0.00038 1.06807 D12 3.13585 -0.00002 0.00110 -0.00087 0.00023 3.13608 D13 1.94438 0.00000 0.00125 0.00019 0.00145 1.94582 D14 -2.25921 0.00002 0.00142 0.00030 0.00172 -2.25749 D15 -0.19105 -0.00000 0.00154 0.00002 0.00156 -0.18949 D16 -0.02091 0.00001 0.00005 0.00049 0.00054 -0.02037 D17 3.12967 0.00000 0.00008 0.00016 0.00023 3.12990 D18 -2.99203 -0.00001 -0.00037 -0.00033 -0.00071 -2.99273 D19 0.15855 -0.00002 -0.00034 -0.00067 -0.00101 0.15754 D20 -0.00436 0.00000 -0.00021 0.00032 0.00010 -0.00426 D21 3.12647 0.00000 -0.00011 0.00032 0.00021 3.12668 D22 0.00089 -0.00000 0.00025 -0.00036 -0.00011 0.00077 D23 -3.12735 -0.00000 -0.00001 -0.00017 -0.00017 -3.12753 D24 -0.00222 0.00000 -0.00000 0.00022 0.00022 -0.00200 D25 3.13220 0.00000 0.00002 0.00022 0.00024 3.13244 D26 0.01804 -0.00001 -0.00004 -0.00033 -0.00037 0.01767 D27 -3.13300 0.00000 -0.00007 0.00002 -0.00005 -3.13305 D28 -0.00977 0.00000 0.00003 0.00006 0.00009 -0.00967 D29 3.13916 0.00000 0.00000 0.00007 0.00007 3.13923 D30 -0.93616 0.00001 0.00007 0.00018 0.00025 -0.93591 D31 1.22146 0.00001 0.00016 0.00011 0.00027 1.22173 D32 -3.01166 0.00001 0.00011 0.00016 0.00027 -3.01139 D33 -3.00652 -0.00000 -0.00001 0.00013 0.00012 -3.00639 D34 -0.84890 -0.00000 0.00008 0.00007 0.00014 -0.84876 D35 1.20116 -0.00001 0.00003 0.00012 0.00015 1.20131 D36 1.16926 0.00001 0.00014 0.00015 0.00030 1.16956 D37 -2.95631 0.00001 0.00023 0.00009 0.00032 -2.95599 D38 -0.90625 0.00001 0.00018 0.00014 0.00032 -0.90593 D39 1.23685 0.00001 -0.00011 0.00011 0.00001 1.23686 D40 -0.84413 -0.00000 -0.00026 0.00006 -0.00020 -0.84433 D41 -2.95445 0.00001 -0.00037 0.00025 -0.00012 -2.95457 D42 -2.98930 0.00001 -0.00010 0.00007 -0.00003 -2.98934 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-3.12179 D61 1.06294 -0.00001 -0.00011 0.00008 -0.00003 1.06291 D62 -1.02960 -0.00000 -0.00017 0.00024 0.00006 -1.02953 D63 1.87999 -0.00001 -0.00120 0.00000 -0.00119 1.87879 D64 -1.25004 -0.00001 -0.00131 0.00000 -0.00131 -1.25135 D65 -2.23702 -0.00000 -0.00111 -0.00006 -0.00118 -2.23819 D66 0.91614 -0.00000 -0.00123 -0.00006 -0.00129 0.91485 D67 -0.15444 0.00000 -0.00125 0.00005 -0.00120 -0.15565 D68 2.99871 -0.00000 -0.00137 0.00005 -0.00132 2.99740 D69 -0.00703 -0.00000 -0.00019 0.00008 -0.00011 -0.00714 D70 3.12639 0.00000 -0.00005 -0.00003 -0.00007 3.12632 D71 -3.13790 -0.00000 -0.00016 0.00006 -0.00010 -3.13800 D72 -0.00448 -0.00000 -0.00002 -0.00005 -0.00006 -0.00454 D73 -3.12867 0.00000 0.00000 0.00011 0.00011 -3.12856 D74 0.01956 -0.00000 0.00004 0.00004 0.00008 0.01964 D75 0.00243 0.00000 -0.00003 0.00013 0.00010 0.00253 D76 -3.13252 0.00000 0.00001 0.00006 0.00007 -3.13245 D77 3.13656 0.00000 0.00017 -0.00014 0.00003 3.13659 D78 -0.00264 0.00000 0.00012 -0.00010 0.00001 -0.00262 D79 0.00298 -0.00000 0.00003 -0.00004 -0.00001 0.00297 D80 -3.13622 -0.00000 -0.00002 -0.00000 -0.00002 -3.13624 D81 0.00092 -0.00000 0.00006 -0.00012 -0.00007 0.00086 D82 -3.14089 -0.00000 -0.00003 0.00002 -0.00001 -3.14090 D83 3.13575 -0.00000 0.00002 -0.00006 -0.00004 3.13571 D84 -0.00607 0.00000 -0.00007 0.00009 0.00002 -0.00605 D85 0.00299 0.00000 -0.00016 0.00024 0.00007 0.00306 D86 -3.12566 -0.00000 -0.00016 -0.00000 -0.00016 -3.12582 D87 3.13005 0.00000 0.00011 0.00002 0.00013 3.13019 D88 0.00141 -0.00000 0.00012 -0.00021 -0.00010 0.00131 D89 -2.96183 -0.00001 -0.00083 -0.00054 -0.00136 -2.96320 D90 0.18201 -0.00001 -0.00071 -0.00077 -0.00147 0.18053 D91 0.19483 -0.00001 -0.00112 -0.00032 -0.00143 0.19340 D92 -2.94452 -0.00001 -0.00099 -0.00055 -0.00154 -2.94606 D93 -3.14080 -0.00000 0.00008 -0.00013 -0.00005 -3.14084 D94 0.00070 0.00000 0.00000 0.00004 0.00004 0.00074 D95 -0.00162 -0.00000 0.00013 -0.00016 -0.00003 -0.00165 D96 3.13988 0.00000 0.00006 0.00001 0.00006 3.13994 D97 3.13893 0.00000 -0.00012 0.00020 0.00008 3.13901 D98 -0.00257 0.00000 -0.00005 0.00004 -0.00001 -0.00258 D99 -0.00245 0.00000 -0.00004 0.00006 0.00002 -0.00242 D100 3.13924 -0.00000 0.00004 -0.00011 -0.00007 3.13918 D101 -3.13121 -0.00000 0.00002 -0.00019 -0.00016 -3.13137 D102 0.02340 -0.00000 -0.00001 -0.00023 -0.00024 0.02315 D103 0.00815 0.00000 -0.00010 0.00004 -0.00005 0.00810 D104 -3.12043 -0.00000 -0.00013 -0.00000 -0.00014 -3.12057 D105 3.13299 0.00000 -0.00004 0.00018 0.00014 3.13313 D106 -0.00501 0.00000 -0.00004 0.00019 0.00015 -0.00486 D107 -0.00642 -0.00000 0.00008 -0.00004 0.00004 -0.00639 D108 3.13876 -0.00000 0.00007 -0.00003 0.00004 3.13880 D109 -0.00440 -0.00000 0.00005 -0.00002 0.00003 -0.00436 D110 -3.13956 0.00000 -0.00001 0.00000 -0.00001 -3.13957 D111 3.12436 0.00000 0.00009 0.00002 0.00012 3.12448 D112 -0.01080 0.00000 0.00003 0.00005 0.00008 -0.01073 D113 0.00098 0.00000 -0.00002 0.00002 -0.00000 0.00097 D114 -3.13829 -0.00000 -0.00000 -0.00001 -0.00001 -3.13830 D115 3.13892 0.00000 -0.00001 0.00001 -0.00001 3.13891 D116 -0.00035 -0.00000 0.00001 -0.00003 -0.00002 -0.00037 D117 -0.00118 -0.00000 0.00001 -0.00001 0.00000 -0.00118 D118 -3.13995 0.00000 -0.00002 0.00002 0.00000 -3.13995 D119 3.13402 -0.00000 0.00007 -0.00003 0.00004 3.13406 D120 -0.00475 0.00000 0.00004 -0.00000 0.00004 -0.00471 D121 0.00288 -0.00000 -0.00002 0.00001 -0.00002 0.00286 D122 -3.14153 -0.00000 0.00000 -0.00002 -0.00002 -3.14155 D123 -3.14102 0.00000 -0.00004 0.00004 -0.00001 -3.14103 D124 -0.00225 0.00000 -0.00002 0.00001 -0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.010536 0.000006 NO RMS Displacement 0.001904 0.000004 NO Predicted change in Energy=-1.712659D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761279 -1.632206 2.627842 2 9 0 -3.562508 -1.015144 1.752389 3 9 0 -6.953609 -0.906187 -1.479851 4 8 0 -0.769526 0.274395 -1.204107 5 7 0 -2.137793 1.986446 0.763190 6 7 0 1.556126 -1.069031 0.258125 7 7 0 -1.854678 2.696597 -0.350499 8 7 0 -3.726448 3.485286 0.629902 9 7 0 8.612781 0.929641 -1.745292 10 6 0 -1.497540 -0.216472 -0.102017 11 6 0 -0.873186 -1.582830 0.305322 12 6 0 -1.380879 0.794000 1.067277 13 6 0 -2.971559 -0.418752 -0.466249 14 6 0 -0.802077 -2.536709 -0.888460 15 6 0 0.489070 -1.406212 0.914820 16 6 0 -3.934231 -0.802016 0.468371 17 6 0 -3.417532 -0.209854 -1.772331 18 6 0 2.655582 -0.964351 1.078415 19 6 0 -5.274437 -0.972400 0.159739 20 6 0 -4.752178 -0.369775 -2.134079 21 6 0 -3.260321 2.458762 1.324152 22 6 0 2.411482 -1.232909 2.402956 23 6 0 -5.660299 -0.748608 -1.155395 24 6 0 3.942670 -0.572255 0.491913 25 6 0 -2.836211 3.583847 -0.384932 26 6 0 5.139912 -0.649807 1.220322 27 6 0 3.981517 -0.104546 -0.830881 28 6 0 6.342666 -0.263044 0.651084 29 6 0 5.178946 0.283362 -1.411885 30 6 0 6.367167 0.207157 -0.670911 31 6 0 7.604802 0.605246 -1.263146 32 1 0 -1.531447 -2.008906 1.069403 33 1 0 -0.330213 1.063774 1.197000 34 1 0 -1.764114 0.384202 2.000386 35 1 0 -0.133284 -2.135629 -1.651408 36 1 0 -1.793673 -2.675270 -1.327340 37 1 0 -0.424357 -3.511718 -0.569832 38 1 0 -0.984802 1.224057 -1.279211 39 1 0 -2.685887 0.080219 -2.518229 40 1 0 -5.988795 -1.266658 0.919900 41 1 0 -5.088662 -0.205633 -3.152016 42 1 0 -3.686276 2.036171 2.223069 43 1 0 3.094771 -1.207495 3.240479 44 1 0 -2.901160 4.326906 -1.167655 45 1 0 5.138139 -1.026600 2.238138 46 1 0 3.055411 -0.047922 -1.392811 47 1 0 7.264995 -0.327362 1.219347 48 1 0 5.201962 0.647049 -2.434227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454471 0.000000 3 F 8.770390 4.686023 0.000000 4 O 4.545583 4.266677 6.301800 0.000000 5 N 4.997618 3.466680 6.049020 2.945086 0.000000 6 N 2.562130 5.332554 8.686924 3.058034 4.820381 7 N 5.869607 4.595198 6.344650 2.788057 1.350842 8 N 7.093672 4.641198 5.843856 4.734638 2.188175 9 N 9.345237 12.816147 15.676518 9.420717 11.089822 10 C 3.815586 2.888043 5.669464 1.409098 2.451807 11 C 2.840425 3.106239 6.373086 2.395498 3.814264 12 C 3.593143 2.915799 6.358759 2.408927 1.444754 13 C 4.997994 2.372185 4.137838 2.423600 2.826953 14 C 3.953048 4.112083 6.391376 2.828957 4.997101 15 C 1.749176 4.155687 7.834407 2.983011 4.293428 16 C 5.234534 1.353626 3.594866 3.737807 3.330110 17 C 6.232742 3.618447 3.615834 2.751239 3.590312 18 C 2.536758 6.254716 9.944077 4.298345 5.637643 19 C 6.554140 2.338603 2.347819 4.869169 4.354017 20 C 7.393769 4.115391 2.358400 4.140208 4.558613 21 C 5.882933 3.513222 5.729371 4.167447 1.340832 22 C 1.712654 6.013254 10.143366 5.040008 5.809388 23 C 7.505351 3.595411 1.342666 4.996856 4.854847 24 C 3.975794 7.623165 11.078278 5.079182 6.602467 25 C 7.016121 5.123120 6.189686 3.986816 2.087501 26 C 4.703047 8.726321 12.393946 6.453949 7.753953 27 C 4.966532 8.025882 10.983659 4.780722 6.660275 28 C 6.077340 9.994548 13.481299 7.369793 8.774449 29 C 6.285267 9.386786 12.190920 5.952106 7.820877 30 C 6.759513 10.293923 13.391676 7.156899 8.806638 31 C 8.184118 11.680236 14.638262 8.381069 10.046488 32 H 2.797718 2.362042 6.092169 3.311017 4.052686 33 H 3.241446 3.883051 7.410509 2.565429 2.075298 34 H 3.291992 2.292137 6.380283 3.357088 2.058513 35 H 4.400643 4.959929 6.932372 2.532409 5.180718 36 H 4.822782 3.920399 5.456909 3.124834 5.120579 37 H 3.894023 4.633960 7.088586 3.854361 5.911229 38 H 5.145104 4.566091 6.340729 0.976648 2.466177 39 H 6.426306 4.495160 4.501630 2.331751 3.834296 40 H 6.972387 2.577434 2.611438 5.841834 5.043556 41 H 8.346477 5.199773 2.600949 4.762322 5.370445 42 H 5.779409 3.089883 5.748438 4.832889 2.128736 43 H 2.449672 6.824279 11.105955 6.073149 6.611956 44 H 7.958032 6.123850 6.626090 4.579087 3.128681 45 H 4.435711 8.714203 12.651020 6.960039 8.012060 46 H 4.892714 7.390849 10.046127 3.843129 5.979663 47 H 6.781209 10.862412 14.484108 8.413606 9.694029 48 H 7.109093 9.854266 12.291512 6.108251 8.117232 6 7 8 9 10 6 N 0.000000 7 N 5.117027 0.000000 8 N 6.984669 2.255380 0.000000 9 N 7.602944 10.706786 12.823004 0.000000 10 C 3.190836 2.945380 4.382550 10.306916 0.000000 11 C 2.483500 4.439248 5.825140 10.025023 1.556496 12 C 3.570940 2.419597 3.596666 10.382783 1.549811 13 C 4.631145 3.311528 4.124671 11.732478 1.531768 14 C 3.004971 5.365152 6.864531 10.069225 2.546696 15 C 1.297516 4.891546 6.463630 8.861551 2.529042 16 C 5.500865 4.151552 4.295372 12.857934 2.570150 17 C 5.440424 3.593268 4.418168 12.084189 2.544870 18 C 1.375733 5.982206 7.792994 6.859209 4.381914 19 C 6.831955 5.041491 4.742181 14.145732 3.860686 20 C 6.782794 4.580316 4.853164 13.433606 3.839980 21 C 6.064644 2.199285 1.324012 12.358408 3.506884 22 C 2.314907 6.420488 7.942246 7.767927 4.752735 23 C 7.360537 5.196157 4.985270 14.383509 4.326816 24 C 2.448885 6.708524 8.677445 5.391727 5.484088 25 C 6.430818 1.323558 1.353560 11.831095 4.039122 26 C 3.734313 7.911396 9.801016 4.832219 6.781749 27 C 2.828195 6.491405 8.627485 4.832628 5.528457 28 C 4.869805 8.772633 10.744183 3.509778 7.876430 29 C 4.212212 7.511465 9.681284 3.509994 6.822100 30 C 5.063387 8.596436 10.692021 2.592115 7.896627 31 C 6.457860 9.730798 11.843795 1.163494 9.212821 32 H 3.327858 4.925683 5.932734 10.929910 2.141540 33 H 2.998102 2.717510 4.209482 9.415530 2.165439 34 H 4.021362 3.298793 3.917359 11.045703 2.202719 35 H 2.763702 5.292066 7.050523 9.268136 2.818682 36 H 4.039164 5.460302 6.746767 11.021086 2.763114 37 H 3.251852 6.374724 7.829510 10.137911 3.497030 38 H 3.752062 1.946166 4.034165 9.613403 1.929717 39 H 5.198422 3.497913 4.752681 11.356886 2.708925 40 H 7.576465 5.866194 5.270985 15.004432 4.724254 41 H 7.518491 5.170114 5.457234 13.820176 4.711557 42 H 6.402036 3.227099 2.154003 12.970701 3.907811 43 H 3.358727 7.254937 8.681379 7.737810 5.765738 44 H 7.142575 2.102564 2.149566 12.018565 4.873194 45 H 4.093052 8.334430 10.075934 5.636287 7.082716 46 H 2.452776 5.720819 7.910028 5.653692 4.735390 47 H 5.836541 9.735357 11.648843 3.490797 8.862297 48 H 4.846216 7.637980 9.857027 3.491157 7.146201 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520629 2.520463 0.000000 14 C 1.529724 3.905578 3.061153 0.000000 15 C 1.502804 2.891519 3.854656 2.489357 0.000000 16 C 3.163267 3.070108 1.395401 3.828909 4.486642 17 C 3.560254 3.635802 1.395844 3.610552 4.890152 18 C 3.665023 4.402834 5.860750 4.277419 2.217156 19 C 4.445766 4.370766 2.449824 4.852607 5.828924 20 C 4.740122 4.792568 2.440217 4.674448 6.151476 21 C 4.803218 2.523831 3.401324 5.991106 5.400325 22 C 3.912999 4.502711 6.154049 4.781242 2.437264 23 C 5.074059 5.062939 2.795184 5.183714 6.521731 24 C 4.924281 5.526108 6.981991 5.317625 3.577945 25 C 5.569961 3.465566 4.005712 6.469346 6.135758 26 C 6.153463 6.680473 8.288176 6.581382 4.721844 27 C 5.200425 5.758965 6.969716 5.366703 4.115701 28 C 7.343698 7.806645 9.382295 7.654221 5.970007 29 C 6.561995 7.031238 8.235164 6.633205 5.501196 30 C 7.521954 7.962280 9.361915 7.679465 6.298376 31 C 8.895170 9.284878 10.655657 8.982644 7.708641 32 H 1.094837 2.806948 2.638321 2.154944 2.114148 33 H 2.845070 1.092477 3.455573 4.187514 2.617571 34 H 2.745216 1.088804 2.861284 4.219321 3.075853 35 H 2.163754 4.186940 3.522509 1.090980 2.739507 36 H 2.169402 4.235614 2.687149 1.093196 3.442194 37 H 2.165167 4.704707 4.008168 1.093087 2.733440 38 H 3.225185 2.418229 2.703133 3.785424 3.728858 39 H 3.744872 3.881802 2.131010 3.612922 4.906695 40 H 5.162085 5.049844 3.426962 5.637840 6.479369 41 H 5.623175 5.705204 3.426498 5.378885 7.006542 42 H 4.968742 2.862463 3.710781 6.237904 5.567317 43 H 4.949819 5.362857 7.152784 5.830984 3.498266 44 H 6.419293 4.448326 4.797728 7.182848 6.978467 45 H 6.338864 6.868995 8.570320 6.880567 4.848621 46 H 4.546809 5.142134 6.109042 4.618294 3.708938 47 H 8.285024 8.719616 10.374807 8.625642 6.868029 48 H 7.027440 7.457608 8.474391 6.969518 6.135417 16 17 18 19 20 16 C 0.000000 17 C 2.374527 0.000000 18 C 6.619981 6.751203 0.000000 19 C 1.385798 2.786120 7.983060 0.000000 20 C 2.761994 1.392018 8.096206 2.428479 0.000000 21 C 3.437905 4.090775 6.839299 4.145527 4.710161 22 C 6.648035 7.242726 1.373359 8.010821 8.523363 23 C 2.370397 2.387649 8.613382 1.388723 1.387811 24 C 7.880287 7.709132 1.467760 9.231767 9.084999 25 C 4.601040 4.081051 7.279237 5.196248 4.728802 26 C 9.106518 9.076309 2.508180 10.473184 10.449108 27 C 8.051931 7.459447 2.478463 9.349181 8.834370 28 C 10.292643 10.056701 3.777437 11.649107 11.439584 29 C 9.368213 8.618157 3.758424 10.645194 9.978746 30 C 10.413223 9.855322 4.267135 11.730656 11.230029 31 C 11.752780 11.064155 5.695728 13.053290 12.425947 32 H 2.755212 3.856081 4.315367 3.988961 4.829301 33 H 4.123229 4.468847 3.611416 5.446767 5.718822 34 H 2.909226 4.161741 4.711936 4.189358 5.156627 35 H 4.551833 3.809136 4.074507 5.573581 4.968439 36 H 3.363874 2.985501 5.339548 4.150529 3.836520 37 H 4.554072 4.615995 4.323404 5.523015 5.572137 38 H 3.982229 2.866609 4.857976 5.029510 4.179022 39 H 3.355068 1.084348 6.523671 3.870415 2.149331 40 H 2.154298 3.869927 8.651114 1.083854 3.414734 41 H 3.846502 2.167077 8.856948 3.404433 1.084601 42 H 3.346005 4.591304 7.108624 3.978829 5.090133 43 H 7.566762 8.278506 2.219578 8.921317 9.547893 44 H 5.481757 4.605917 7.994975 5.956263 5.139947 45 H 9.246103 9.484221 2.740788 10.618118 10.833562 46 H 7.272397 6.486082 2.665833 8.523582 7.849300 47 H 11.234408 11.094158 4.655352 12.600643 12.476366 48 H 9.695096 8.687236 4.628100 10.913579 10.010441 21 22 23 24 25 21 C 0.000000 22 C 6.852854 0.000000 23 C 4.711186 8.834595 0.000000 24 C 7.858929 2.536352 9.744832 0.000000 25 C 2.089654 7.649297 5.228695 7.999704 0.000000 26 C 8.957561 3.030340 11.058859 1.403560 9.171652 27 C 7.978655 3.767746 9.668751 1.403583 7.764311 28 C 10.003930 4.411791 12.147852 2.425062 10.006182 29 C 9.134522 4.950853 10.891280 2.425882 8.728721 30 C 10.086552 5.212475 12.075105 2.799613 9.807445 31 C 11.321684 6.617378 13.334446 4.228233 10.893029 32 H 4.797287 4.234056 4.856491 5.688885 5.924220 33 H 3.247722 3.774384 6.101501 4.629391 3.890155 34 H 2.645700 4.495855 5.140280 5.979773 4.132416 35 H 6.304026 4.871202 5.719943 4.863267 6.451525 36 H 5.961523 5.803347 4.323470 6.374792 6.414948 37 H 6.875791 4.698130 5.949181 5.370165 7.496550 38 H 3.671510 5.579407 5.076122 5.535666 3.129865 39 H 4.555363 7.205939 3.375114 7.309203 4.104748 40 H 4.635380 8.530255 2.164055 9.964907 5.930326 41 H 5.520680 9.389631 2.146645 9.745644 5.204848 42 H 1.080774 6.921120 4.802685 8.246308 3.149537 43 H 7.582939 1.081192 9.807424 2.945688 8.442578 44 H 3.134973 8.478501 5.777010 8.578692 1.081208 45 H 9.138778 2.739413 11.322527 2.164457 9.577420 46 H 7.318048 4.028236 8.747053 2.148101 6.994053 47 H 10.888331 5.077158 13.148387 3.409835 10.950143 48 H 9.434932 5.892313 11.025969 3.410984 8.799807 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385725 2.792198 0.000000 29 C 2.792998 1.386317 2.430770 0.000000 30 C 2.411909 2.411240 1.403340 1.402397 0.000000 31 C 3.717318 3.717372 2.451773 2.451634 1.428621 32 H 6.810063 6.134365 8.076180 7.512700 8.386163 33 H 5.732291 4.905943 6.825377 6.145417 7.005553 34 H 7.024475 6.423956 8.243750 7.736914 8.560660 35 H 6.185556 4.661561 7.123621 5.841976 6.978961 36 H 7.659483 6.340970 8.713954 7.574831 8.679781 37 H 6.508170 5.575724 7.605072 6.819728 7.743711 38 H 6.875402 5.160476 7.722001 6.236529 7.446849 39 H 8.703611 6.880085 9.574819 7.944864 9.240481 40 H 11.149837 10.189350 12.375154 11.513393 12.544824 41 H 11.132760 9.363014 12.047494 10.425495 11.728695 42 H 9.280171 8.526683 10.408516 9.740502 10.620364 43 H 2.928251 4.310312 4.259786 5.311397 5.292334 44 H 9.753406 8.192827 10.479683 9.038695 10.154850 45 H 1.085322 3.406880 2.133692 3.878186 3.390462 46 H 3.396450 1.084732 3.876832 2.149305 3.399108 47 H 2.149407 3.877410 1.085242 3.412911 2.159833 48 H 3.878326 2.150604 3.413007 1.085348 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.784969 0.000000 33 H 8.320278 3.301606 0.000000 34 H 9.923512 2.578338 1.778572 0.000000 35 H 8.218341 3.061655 4.288168 4.727023 0.000000 36 H 9.954759 2.501436 4.742832 4.520509 1.775703 37 H 9.049723 2.484187 4.905679 4.855838 1.774304 38 H 8.611880 4.033219 2.566280 3.473966 3.485843 39 H 10.380230 4.309093 4.507716 4.621683 3.489576 40 H 13.894445 4.521198 6.125949 4.662694 6.453971 41 H 12.858825 5.807404 6.570248 6.160176 5.525620 42 H 11.903348 4.726191 3.641639 2.544267 6.711127 43 H 6.626390 5.172787 4.589661 5.261188 5.933999 44 H 11.146080 6.857336 4.780104 5.184040 7.046950 45 H 4.583267 6.842093 5.946133 7.048970 6.644277 46 H 4.597869 5.563023 4.405160 5.910020 3.820101 47 H 2.673574 8.956978 7.721589 9.090718 8.139140 48 H 2.673354 8.041661 6.630567 8.262027 6.068027 36 37 38 39 40 36 H 0.000000 37 H 1.774398 0.000000 38 H 3.982630 4.821295 0.000000 39 H 3.131611 4.670416 2.395250 0.000000 40 H 4.963197 6.182440 6.006637 4.954191 0.000000 41 H 4.503943 6.273246 4.732133 2.501344 4.303081 42 H 6.195565 7.015660 4.497049 5.225556 4.231846 43 H 6.849542 5.675577 6.556140 8.260566 9.375488 44 H 7.091015 8.242328 3.648636 4.461473 6.721557 45 H 7.967481 6.708343 7.411316 9.222986 11.207321 46 H 5.515510 4.978350 4.237235 5.851965 9.414436 47 H 9.698337 8.512779 8.758358 10.637465 13.290406 48 H 7.823165 7.240634 6.320051 7.908636 11.838305 41 42 43 44 45 41 H 0.000000 42 H 5.990317 0.000000 43 H 10.432464 7.585453 0.000000 44 H 5.409876 4.166639 9.274289 0.000000 45 H 11.589443 9.340829 2.283148 10.241571 0.000000 46 H 8.333403 7.928958 4.776352 7.393954 4.298762 47 H 13.104826 11.248292 4.717030 11.432877 2.459753 48 H 10.350808 10.130194 6.331025 8.989223 4.963483 46 47 48 46 H 0.000000 47 H 4.962061 0.000000 48 H 2.484997 4.307456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866134 0.0628187 0.0601954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3253835690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2711139948 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000037 -0.000091 0.000044 Rot= 1.000000 0.000025 -0.000005 0.000012 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2509 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3347 2943. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26216037 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000013499 -0.000013213 0.000038942 2 9 -0.000000703 -0.000005804 0.000014876 3 9 0.000018560 0.000003831 0.000004101 4 8 -0.000046910 0.000017650 0.000014113 5 7 0.000009274 -0.000019474 -0.000014347 6 7 -0.000024122 -0.000005239 -0.000008697 7 7 -0.000017275 -0.000029726 -0.000004273 8 7 -0.000006333 0.000017292 0.000026618 9 7 0.000020960 0.000013382 -0.000016229 10 6 0.000020438 0.000043049 -0.000036049 11 6 0.000000700 -0.000040470 0.000045216 12 6 -0.000003886 0.000006774 0.000013068 13 6 0.000003419 -0.000008425 0.000050740 14 6 0.000002718 0.000013782 0.000002993 15 6 0.000007369 0.000015069 -0.000068162 16 6 0.000006469 0.000016157 -0.000039896 17 6 -0.000018174 0.000001359 -0.000014694 18 6 0.000033260 0.000005570 0.000014584 19 6 0.000003232 -0.000002057 0.000004905 20 6 0.000032141 0.000011487 -0.000003920 21 6 -0.000021319 0.000003762 0.000001031 22 6 -0.000016966 -0.000002169 -0.000014960 23 6 -0.000040801 -0.000011140 0.000012784 24 6 -0.000016683 0.000001790 -0.000001928 25 6 0.000023231 0.000002392 -0.000008920 26 6 -0.000010739 -0.000005413 0.000008846 27 6 0.000004106 -0.000009011 0.000002561 28 6 0.000028444 0.000005716 -0.000006403 29 6 -0.000006250 0.000007980 -0.000017499 30 6 -0.000000066 0.000003169 -0.000000704 31 6 -0.000026543 -0.000019501 0.000018575 32 1 0.000002292 0.000006993 -0.000012046 33 1 0.000000433 -0.000000153 -0.000000305 34 1 0.000014520 0.000000275 0.000005745 35 1 0.000000521 -0.000001538 -0.000006845 36 1 0.000000273 0.000002186 0.000000015 37 1 -0.000000776 0.000000632 0.000001831 38 1 0.000017668 -0.000011694 0.000007637 39 1 -0.000002631 0.000001645 -0.000002738 40 1 -0.000000808 -0.000000235 0.000000567 41 1 -0.000003229 0.000000938 0.000001719 42 1 0.000004540 -0.000015853 -0.000005329 43 1 -0.000003185 -0.000006349 0.000000517 44 1 0.000000316 0.000000723 0.000004366 45 1 0.000003718 0.000004612 -0.000010661 46 1 -0.000001168 0.000000848 0.000001576 47 1 -0.000003701 -0.000000699 -0.000006460 48 1 0.000000170 -0.000000899 0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068162 RMS 0.000016358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059338 RMS 0.000009170 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.21D-01 Trust test= 8.21D-01 RLast= 5.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00567 0.00661 0.00895 Eigenvalues --- 0.01007 0.01163 0.01321 0.01515 0.01677 Eigenvalues --- 0.01707 0.01731 0.01797 0.01911 0.01996 Eigenvalues --- 0.02055 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02173 0.02176 0.02190 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02414 0.02477 0.02502 0.02547 Eigenvalues --- 0.02729 0.02988 0.03983 0.04899 0.05135 Eigenvalues --- 0.05483 0.05637 0.05681 0.05903 0.06224 Eigenvalues --- 0.06627 0.07802 0.08212 0.09205 0.12714 Eigenvalues --- 0.14731 0.15924 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16088 0.16243 0.16944 Eigenvalues --- 0.17276 0.18883 0.20419 0.21974 0.22335 Eigenvalues --- 0.22611 0.23222 0.23552 0.23669 0.24048 Eigenvalues --- 0.24185 0.24641 0.24782 0.24922 0.24996 Eigenvalues --- 0.25003 0.25164 0.25732 0.25929 0.27201 Eigenvalues --- 0.27482 0.28359 0.29311 0.29353 0.30422 Eigenvalues --- 0.32174 0.32967 0.33383 0.34214 0.34431 Eigenvalues --- 0.34452 0.34492 0.34556 0.34799 0.35281 Eigenvalues --- 0.35341 0.35350 0.35396 0.35440 0.35485 Eigenvalues --- 0.35563 0.35841 0.35889 0.35895 0.36126 Eigenvalues --- 0.36595 0.40792 0.41161 0.41543 0.42271 Eigenvalues --- 0.42849 0.43149 0.44706 0.45282 0.46073 Eigenvalues --- 0.46530 0.46878 0.47364 0.47568 0.47698 Eigenvalues --- 0.47914 0.48361 0.49204 0.49742 0.51990 Eigenvalues --- 0.52749 0.53528 0.55186 0.56218 0.60382 Eigenvalues --- 0.62367 0.65293 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.42506789D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19232 0.21056 -0.24155 -0.18741 -0.08675 RFO-DIIS coefs: 0.02679 0.05062 0.01115 0.00609 0.01819 Iteration 1 RMS(Cart)= 0.00078097 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30546 0.00003 0.00009 0.00003 0.00012 3.30559 R2 3.23645 -0.00001 0.00005 -0.00009 -0.00003 3.23642 R3 2.55798 0.00001 0.00006 -0.00003 0.00003 2.55801 R4 2.53727 -0.00002 -0.00010 0.00004 -0.00005 2.53722 R5 2.66281 -0.00003 -0.00010 0.00003 -0.00008 2.66273 R6 1.84560 -0.00002 0.00000 -0.00002 -0.00002 1.84558 R7 2.55272 -0.00001 -0.00003 -0.00002 -0.00005 2.55267 R8 2.73019 -0.00002 -0.00005 0.00001 -0.00004 2.73015 R9 2.53380 0.00001 0.00007 -0.00004 0.00003 2.53383 R10 2.45195 -0.00001 -0.00006 0.00004 -0.00002 2.45193 R11 2.59976 0.00003 0.00001 0.00004 0.00005 2.59981 R12 2.50116 -0.00000 0.00001 -0.00001 -0.00000 2.50116 R13 2.50202 0.00001 -0.00007 0.00007 -0.00000 2.50202 R14 2.55786 0.00002 -0.00001 0.00004 0.00003 2.55789 R15 2.19868 0.00003 0.00000 0.00002 0.00002 2.19871 R16 2.94135 0.00002 0.00011 -0.00004 0.00007 2.94142 R17 2.92872 -0.00002 0.00003 -0.00006 -0.00003 2.92869 R18 2.89462 -0.00000 0.00015 -0.00014 0.00001 2.89463 R19 2.89076 -0.00001 0.00005 -0.00008 -0.00003 2.89073 R20 2.83989 -0.00001 -0.00002 -0.00001 -0.00003 2.83986 R21 2.06894 -0.00001 -0.00003 -0.00001 -0.00004 2.06890 R22 2.06448 -0.00000 0.00000 -0.00001 -0.00000 2.06448 R23 2.05754 -0.00000 -0.00002 0.00002 -0.00000 2.05754 R24 2.63693 -0.00002 0.00004 -0.00008 -0.00004 2.63689 R25 2.63776 0.00002 0.00005 -0.00000 0.00005 2.63781 R26 2.06165 0.00000 0.00000 0.00001 0.00001 2.06166 R27 2.06584 -0.00000 -0.00002 0.00001 -0.00001 2.06583 R28 2.06564 0.00000 -0.00002 0.00001 -0.00001 2.06563 R29 2.61878 0.00000 -0.00004 0.00003 -0.00001 2.61877 R30 2.63053 -0.00002 -0.00003 -0.00001 -0.00004 2.63050 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00002 0.00001 -0.00000 2.59527 R33 2.77366 -0.00001 0.00004 -0.00004 -0.00000 2.77366 R34 2.62431 -0.00000 0.00005 -0.00003 0.00002 2.62432 R35 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R36 2.62258 0.00002 0.00001 0.00003 0.00004 2.62262 R37 2.04960 0.00000 0.00002 -0.00001 0.00001 2.04961 R38 2.04237 -0.00000 -0.00001 -0.00001 -0.00001 2.04235 R39 2.04316 -0.00000 0.00001 -0.00001 0.00000 2.04316 R40 2.65234 0.00001 0.00001 0.00002 0.00003 2.65237 R41 2.65239 -0.00000 0.00009 -0.00007 0.00002 2.65241 R42 2.04319 -0.00000 -0.00001 0.00000 -0.00001 2.04318 R43 2.61864 0.00002 -0.00004 0.00005 0.00002 2.61866 R44 2.05096 -0.00001 -0.00000 -0.00003 -0.00003 2.05093 R45 2.61976 0.00000 -0.00005 0.00004 -0.00001 2.61975 R46 2.04985 -0.00000 -0.00002 0.00001 -0.00001 2.04983 R47 2.65193 -0.00001 0.00005 -0.00004 0.00001 2.65194 R48 2.05081 -0.00001 0.00001 -0.00002 -0.00001 2.05080 R49 2.65015 0.00001 0.00002 0.00001 0.00002 2.65017 R50 2.05101 -0.00001 0.00002 -0.00003 -0.00001 2.05100 R51 2.69970 -0.00001 -0.00004 -0.00001 -0.00004 2.69966 A1 1.56203 -0.00001 -0.00003 -0.00001 -0.00004 1.56199 A2 1.85979 0.00001 -0.00001 0.00004 0.00003 1.85983 A3 2.09165 -0.00002 0.00002 -0.00003 -0.00002 2.09164 A4 1.91261 0.00000 0.00001 -0.00002 -0.00000 1.91261 A5 2.26697 0.00002 0.00004 0.00005 0.00009 2.26706 A6 1.95544 -0.00001 0.00005 -0.00006 -0.00001 1.95543 A7 1.79101 0.00000 -0.00005 0.00005 0.00000 1.79101 A8 1.79060 -0.00001 -0.00002 -0.00002 -0.00004 1.79056 A9 1.87889 0.00001 -0.00006 0.00014 0.00007 1.87896 A10 1.90083 -0.00001 -0.00008 0.00011 0.00003 1.90086 A11 1.93606 -0.00000 0.00005 -0.00006 -0.00001 1.93605 A12 1.92272 0.00000 0.00003 0.00001 0.00004 1.92277 A13 1.90955 -0.00000 0.00002 -0.00010 -0.00008 1.90947 A14 1.91552 -0.00000 0.00005 -0.00010 -0.00005 1.91547 A15 1.94100 -0.00000 0.00003 -0.00007 -0.00004 1.94096 A16 1.94613 0.00001 -0.00006 0.00007 0.00002 1.94615 A17 1.85782 -0.00000 0.00004 -0.00006 -0.00002 1.85779 A18 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0.00001 -0.00005 -0.00004 -3.13628 D81 0.00086 -0.00000 0.00003 -0.00007 -0.00004 0.00081 D82 -3.14090 0.00000 0.00001 0.00000 0.00001 -3.14089 D83 3.13571 -0.00000 0.00003 -0.00008 -0.00004 3.13566 D84 -0.00605 0.00000 0.00002 -0.00000 0.00001 -0.00603 D85 0.00306 0.00000 0.00012 -0.00007 0.00005 0.00311 D86 -3.12582 -0.00000 -0.00007 -0.00009 -0.00016 -3.12598 D87 3.13019 0.00000 0.00007 0.00004 0.00012 3.13030 D88 0.00131 -0.00000 -0.00012 0.00003 -0.00009 0.00122 D89 -2.96320 -0.00001 -0.00069 -0.00021 -0.00090 -2.96410 D90 0.18053 -0.00001 -0.00065 -0.00036 -0.00101 0.17952 D91 0.19340 -0.00001 -0.00064 -0.00033 -0.00097 0.19243 D92 -2.94606 -0.00001 -0.00060 -0.00048 -0.00108 -2.94714 D93 -3.14084 0.00000 -0.00002 0.00001 -0.00002 -3.14086 D94 0.00074 -0.00000 -0.00000 0.00001 0.00000 0.00075 D95 -0.00165 -0.00000 -0.00003 0.00002 -0.00001 -0.00166 D96 3.13994 -0.00000 -0.00001 0.00002 0.00001 3.13995 D97 3.13901 0.00000 0.00001 0.00004 0.00005 3.13906 D98 -0.00258 0.00000 -0.00001 0.00004 0.00003 -0.00255 D99 -0.00242 -0.00000 0.00002 -0.00003 -0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00003 -0.00003 3.13915 D101 -3.13137 -0.00000 0.00000 -0.00013 -0.00012 -3.13149 D102 0.02315 -0.00000 -0.00004 -0.00014 -0.00018 0.02298 D103 0.00810 -0.00000 -0.00004 0.00002 -0.00002 0.00808 D104 -3.12057 -0.00000 -0.00008 0.00001 -0.00007 -3.12064 D105 3.13313 0.00000 -0.00001 0.00012 0.00011 3.13324 D106 -0.00486 0.00000 -0.00001 0.00012 0.00011 -0.00475 D107 -0.00639 -0.00000 0.00003 -0.00003 0.00000 -0.00639 D108 3.13880 0.00000 0.00003 -0.00002 0.00001 3.13881 D109 -0.00436 -0.00000 0.00003 -0.00002 0.00001 -0.00436 D110 -3.13957 0.00000 -0.00001 0.00001 0.00001 -3.13956 D111 3.12448 0.00000 0.00007 -0.00001 0.00006 3.12454 D112 -0.01073 0.00000 0.00003 0.00003 0.00006 -0.01067 D113 0.00097 0.00000 -0.00001 0.00003 0.00002 0.00099 D114 -3.13830 -0.00000 0.00001 -0.00003 -0.00002 -3.13832 D115 3.13891 0.00000 -0.00001 0.00003 0.00001 3.13893 D116 -0.00037 -0.00000 0.00001 -0.00003 -0.00003 -0.00039 D117 -0.00118 0.00000 -0.00001 0.00003 0.00001 -0.00117 D118 -3.13995 0.00000 -0.00004 0.00006 0.00002 -3.13993 D119 3.13406 0.00000 0.00002 -0.00001 0.00002 3.13407 D120 -0.00471 0.00000 -0.00000 0.00003 0.00002 -0.00469 D121 0.00286 -0.00000 0.00000 -0.00003 -0.00003 0.00284 D122 -3.14155 -0.00000 0.00003 -0.00007 -0.00004 -3.14159 D123 -3.14103 0.00000 -0.00001 0.00003 0.00001 -3.14102 D124 -0.00226 0.00000 0.00001 -0.00001 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004886 0.000006 NO RMS Displacement 0.000781 0.000004 NO Predicted change in Energy=-6.846743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.632037 2.627581 2 9 0 -3.562324 -1.015405 1.752318 3 9 0 -6.953628 -0.906579 -1.479705 4 8 0 -0.769771 0.274928 -1.204244 5 7 0 -2.138312 1.986320 0.763279 6 7 0 1.556286 -1.068926 0.257875 7 7 0 -1.855682 2.696439 -0.350524 8 7 0 -3.726770 3.485494 0.630952 9 7 0 8.613233 0.928778 -1.745226 10 6 0 -1.497560 -0.216190 -0.102168 11 6 0 -0.873075 -1.582604 0.304934 12 6 0 -1.380992 0.794125 1.067250 13 6 0 -2.971595 -0.418622 -0.466266 14 6 0 -0.801863 -2.536192 -0.889055 15 6 0 0.489149 -1.406006 0.914469 16 6 0 -3.934158 -0.802113 0.468343 17 6 0 -3.417699 -0.209661 -1.772321 18 6 0 2.655664 -0.964216 1.078312 19 6 0 -5.274352 -0.972686 0.159789 20 6 0 -4.752328 -0.369715 -2.133996 21 6 0 -3.260554 2.458724 1.324777 22 6 0 2.411372 -1.232699 2.402831 23 6 0 -5.660358 -0.748811 -1.155300 24 6 0 3.942846 -0.572250 0.491930 25 6 0 -2.836991 3.583960 -0.384316 26 6 0 5.139866 -0.648777 1.220838 27 6 0 3.982035 -0.105836 -0.831325 28 6 0 6.342732 -0.262287 0.651630 29 6 0 5.179553 0.281802 -1.412309 30 6 0 6.367538 0.206600 -0.670833 31 6 0 7.605275 0.604362 -1.263019 32 1 0 -1.531346 -2.008880 1.068867 33 1 0 -0.330391 1.064222 1.196815 34 1 0 -1.763899 0.384144 2.000410 35 1 0 -0.132983 -2.135018 -1.651884 36 1 0 -1.793430 -2.674617 -1.328027 37 1 0 -0.424233 -3.511271 -0.570545 38 1 0 -0.985079 1.224588 -1.279134 39 1 0 -2.686149 0.080576 -2.518251 40 1 0 -5.988624 -1.267156 0.919951 41 1 0 -5.088907 -0.205537 -3.151901 42 1 0 -3.686154 2.035981 2.223782 43 1 0 3.094557 -1.207391 3.240443 44 1 0 -2.902155 4.327101 -1.166939 45 1 0 5.137855 -1.024493 2.239033 46 1 0 3.056101 -0.050010 -1.393603 47 1 0 7.264880 -0.325809 1.220265 48 1 0 5.202837 0.644463 -2.435005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454097 0.000000 3 F 8.770080 4.686017 0.000000 4 O 4.545680 4.266681 6.301739 0.000000 5 N 4.997517 3.466462 6.048728 2.944981 0.000000 6 N 2.562187 5.332578 8.687012 3.058477 4.820790 7 N 5.869648 4.594818 6.343960 2.787787 1.350817 8 N 7.093471 4.641400 5.844467 4.734925 2.188203 9 N 9.345266 12.816273 15.676932 9.421303 11.090839 10 C 3.815501 2.888098 5.669473 1.409058 2.451655 11 C 2.840407 3.106235 6.372995 2.395562 3.814201 12 C 3.593020 2.915806 6.358745 2.408908 1.444735 13 C 4.997785 2.372177 4.137843 2.423562 2.826639 14 C 3.953141 4.112151 6.391299 2.828917 4.996941 15 C 1.749241 4.155597 7.834310 2.983180 4.293517 16 C 5.234239 1.353642 3.594857 3.737768 3.329777 17 C 6.232600 3.618455 3.615814 2.751192 3.590046 18 C 2.536789 6.254620 9.944106 4.298737 5.638006 19 C 6.553805 2.338593 2.347823 4.869125 4.353696 20 C 7.393566 4.115393 2.358398 4.140141 4.558310 21 C 5.882682 3.513322 5.729675 4.167602 1.340848 22 C 1.712637 6.012938 10.143158 5.040199 5.809462 23 C 7.505092 3.595423 1.342637 4.996827 4.854555 24 C 3.975823 7.623158 11.078459 5.079712 6.603059 25 C 7.016051 5.123033 6.189630 3.986900 2.087482 26 C 4.703046 8.726109 12.394030 6.454306 7.754029 27 C 4.966613 8.026199 10.984093 4.781602 6.661721 28 C 6.077363 9.994440 13.481501 7.370249 8.774782 29 C 6.285343 9.387120 12.191426 5.952966 7.822386 30 C 6.759542 10.294033 13.392046 7.157540 8.807586 31 C 8.184127 11.680375 14.638701 8.381729 10.047546 32 H 2.797725 2.361984 6.091915 3.311013 4.052581 33 H 3.241671 3.883146 7.410471 2.565370 2.075282 34 H 3.291556 2.292295 6.380474 3.357085 2.058555 35 H 4.400720 4.960091 6.932525 2.532533 5.180713 36 H 4.822845 3.920522 5.456794 3.124583 5.120238 37 H 3.894192 4.633859 7.088299 3.854384 5.911063 38 H 5.145109 4.566121 6.340794 0.976637 2.466096 39 H 6.426251 4.495177 4.501603 2.331714 3.834113 40 H 6.972013 2.577430 2.611436 5.841803 5.043269 41 H 8.346305 5.199779 2.600939 4.762263 5.370184 42 H 5.778942 3.090076 5.748987 4.833007 2.128697 43 H 2.449609 6.823888 11.105688 6.073347 6.612039 44 H 7.957997 6.123745 6.625984 4.579144 3.128650 45 H 4.435695 8.713787 12.650963 6.960223 8.011583 46 H 4.892791 7.391369 10.046680 3.844312 5.981697 47 H 6.781218 10.862180 14.484235 8.413961 9.694059 48 H 7.109189 9.854789 12.292191 6.109286 8.119240 6 7 8 9 10 6 N 0.000000 7 N 5.117583 0.000000 8 N 6.985171 2.255410 0.000000 9 N 7.602877 10.708315 12.824145 0.000000 10 C 3.191044 2.945054 4.382843 10.307217 0.000000 11 C 2.483520 4.439071 5.825417 10.024981 1.556535 12 C 3.571226 2.419548 3.596734 10.383289 1.549794 13 C 4.631305 3.310931 4.125082 11.732838 1.531773 14 C 3.004861 5.364790 6.864853 10.068917 2.546683 15 C 1.297506 4.891676 6.463832 8.861487 2.529075 16 C 5.500952 4.150961 4.295699 12.858185 2.570176 17 C 5.440640 3.592606 4.418758 12.084705 2.544875 18 C 1.375759 5.982826 7.793299 6.859185 4.382048 19 C 6.832021 5.040853 4.742613 14.146013 3.860709 20 C 6.782961 4.579589 4.853798 13.434115 3.839976 21 C 6.065026 2.199274 1.324012 12.359307 3.507062 22 C 2.314915 6.420814 7.942147 7.767975 4.752690 23 C 7.360672 5.195476 4.985860 14.383940 4.326854 24 C 2.448905 6.709470 8.677996 5.391704 5.484318 25 C 6.431380 1.323557 1.353577 11.832569 4.039162 26 C 3.734416 7.911848 9.800887 4.832236 6.781806 27 C 2.828101 6.493294 8.629113 4.832560 5.528997 28 C 4.869884 8.773390 10.744354 3.509805 7.876580 29 C 4.212131 7.513481 9.683034 3.509925 6.822631 30 C 5.063360 8.597863 10.693028 2.592105 7.896955 31 C 6.457808 9.732376 11.844969 1.163507 9.213169 32 H 3.327866 4.925433 5.932942 10.929841 2.141542 33 H 2.998580 2.717518 4.209293 9.416069 2.165431 34 H 4.021377 3.298791 3.917480 11.045872 2.202764 35 H 2.763578 5.291900 7.051014 9.267786 2.818792 36 H 4.039051 5.459636 6.747027 11.020760 2.762994 37 H 3.251736 6.374412 7.829755 10.137540 3.496994 38 H 3.752485 1.945921 4.034475 9.614174 1.929696 39 H 5.198701 3.497350 4.753298 11.357511 2.708925 40 H 7.576498 5.865612 5.271356 15.004651 4.724290 41 H 7.518684 5.169421 5.457940 13.820783 4.711556 42 H 6.402220 3.227055 2.154029 12.971270 3.907974 43 H 3.358744 7.255329 8.681193 7.737952 5.765680 44 H 7.143172 2.102546 2.149582 12.020282 4.873204 45 H 4.093238 8.334309 10.075092 5.636297 7.082606 46 H 2.452552 5.723339 7.912392 5.653617 4.736163 47 H 5.836648 9.735811 11.648591 3.490872 8.862347 48 H 4.846095 7.640573 9.859484 3.491050 7.146899 11 12 13 14 15 11 C 0.000000 12 C 2.547145 0.000000 13 C 2.520594 2.520405 0.000000 14 C 1.529710 3.905577 3.061142 0.000000 15 C 1.502788 2.891600 3.854621 2.489323 0.000000 16 C 3.163242 3.070069 1.395381 3.828946 4.486576 17 C 3.560207 3.635784 1.395870 3.610471 4.890147 18 C 3.665039 4.403008 5.860839 4.277398 2.217163 19 C 4.445707 4.370739 2.449821 4.852605 5.828829 20 C 4.740051 4.792536 2.440231 4.674363 6.151432 21 C 4.803381 2.523878 3.401536 5.991277 5.400441 22 C 3.912952 4.502646 6.153924 4.781265 2.437253 23 C 5.074010 5.062939 2.795217 5.183685 6.521678 24 C 4.924314 5.526412 6.982208 5.317561 3.577948 25 C 5.570047 3.465567 4.005683 6.469371 6.135944 26 C 6.153565 6.680355 8.288250 6.581651 4.721909 27 C 5.200387 5.759912 6.970228 5.366158 4.115640 28 C 7.343793 7.806706 9.382474 7.654384 5.970060 29 C 6.561954 7.032172 8.235703 6.632663 5.501135 30 C 7.521958 7.962779 9.362273 7.679248 6.298345 31 C 8.895151 9.285428 10.656055 8.982367 7.708586 32 H 1.094817 2.807035 2.638157 2.154916 2.114165 33 H 2.845285 1.092476 3.455521 4.187615 2.617898 34 H 2.745233 1.088802 2.861372 4.219346 3.075732 35 H 2.163801 4.187015 3.522702 1.090986 2.739466 36 H 2.169357 4.235520 2.687046 1.093189 3.442140 37 H 2.165105 4.704700 4.008043 1.093084 2.733436 38 H 3.225236 2.418174 2.703172 3.785392 3.728977 39 H 3.744834 3.881804 2.131038 3.612795 4.906731 40 H 5.162035 5.049837 3.426963 5.637858 6.479263 41 H 5.623101 5.705190 3.426522 5.378770 7.006511 42 H 4.968858 2.862436 3.711068 6.238081 5.567291 43 H 4.949757 5.362777 7.152626 5.831000 3.498251 44 H 6.419361 4.448309 4.797672 7.182843 6.978662 45 H 6.339046 6.868466 8.570234 6.881165 4.848762 46 H 4.546679 5.143555 6.109742 4.617310 3.708795 47 H 8.285147 8.719448 10.374894 8.625971 6.868105 48 H 7.027361 7.458887 8.475106 6.968713 6.135329 16 17 18 19 20 16 C 0.000000 17 C 2.374512 0.000000 18 C 6.619977 6.751385 0.000000 19 C 1.385792 2.786112 7.983039 0.000000 20 C 2.761981 1.391999 8.096339 2.428483 0.000000 21 C 3.438064 4.091086 6.839510 4.145740 4.710475 22 C 6.647812 7.242691 1.373358 8.010568 8.523271 23 C 2.370406 2.387660 8.613457 1.388733 1.387833 24 C 7.880393 7.709469 1.467760 9.231869 9.085293 25 C 4.600918 4.081095 7.279728 5.196134 4.728789 26 C 9.106463 9.076548 2.508201 10.473141 10.449320 27 C 8.052333 7.460048 2.478465 9.349569 8.834913 28 C 10.292691 10.057053 3.777464 11.649172 11.439913 29 C 9.368643 8.618810 3.758426 10.645627 9.979357 30 C 10.413461 9.855831 4.267122 11.730910 11.230512 31 C 11.753056 11.064718 5.695693 13.053592 12.426496 32 H 2.755072 3.855887 4.315375 3.988762 4.829070 33 H 4.123229 4.468782 3.611804 5.446758 5.718742 34 H 2.909375 4.161869 4.711781 4.189529 5.156775 35 H 4.552025 3.809313 4.074469 5.573764 4.968609 36 H 3.363916 2.985239 5.339511 4.150540 3.836304 37 H 4.553943 4.615813 4.323423 5.522812 5.571908 38 H 3.982244 2.866695 4.858336 5.029550 4.179085 39 H 3.355058 1.084349 6.523942 3.870407 2.149305 40 H 2.154308 3.869921 8.651044 1.083856 3.414736 41 H 3.846494 2.167071 8.857125 3.404438 1.084606 42 H 3.346319 4.591711 7.108582 3.979261 5.090612 43 H 7.566481 8.278451 2.219588 8.920996 9.547770 44 H 5.481608 4.605918 7.995533 5.956112 5.139886 45 H 9.245876 9.484325 2.740836 10.617910 10.833644 46 H 7.272979 6.486832 2.665799 8.524130 7.849965 47 H 11.234354 11.094437 4.655382 12.600611 12.476629 48 H 9.695705 8.688056 4.628103 10.914193 10.011217 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711489 8.834437 0.000000 24 C 7.859351 2.536365 9.745054 0.000000 25 C 2.089631 7.649426 5.228645 8.000505 0.000000 26 C 8.957366 3.030305 11.058973 1.403574 9.171850 27 C 7.980028 3.767833 9.669236 1.403596 7.766179 28 C 10.004005 4.411801 12.148081 2.425084 10.006703 29 C 9.135975 4.950943 10.891827 2.425897 8.730750 30 C 10.087352 5.212508 12.075505 2.799600 9.808772 31 C 11.322614 6.617392 13.334906 4.228197 10.894542 32 H 4.797409 4.234022 4.856278 5.688896 5.924214 33 H 3.247594 3.774598 6.101482 4.629844 3.890000 34 H 2.645815 4.495444 5.140475 5.979727 4.132465 35 H 6.304338 4.871205 5.720144 4.863184 6.451752 36 H 5.961628 5.803344 4.323389 6.374720 6.414779 37 H 6.875886 4.698246 5.948961 5.370110 7.496559 38 H 3.671679 5.579517 5.076207 5.536221 3.130002 39 H 4.555699 7.206002 3.375121 7.309647 4.104891 40 H 4.635562 8.529951 2.164049 9.964948 5.930197 41 H 5.521033 9.389585 2.146653 9.746001 5.204896 42 H 1.080767 6.920705 4.803201 8.246443 3.149522 43 H 7.582718 1.081192 9.807212 2.945729 8.442700 44 H 3.134953 8.478692 5.776912 8.579600 1.081205 45 H 9.137940 2.739323 11.322496 2.164472 9.576950 46 H 7.320072 4.028317 8.747672 2.148088 6.996637 47 H 10.888034 5.077149 13.148537 3.409856 10.950286 48 H 9.436974 5.892425 11.026689 3.410999 8.802545 26 27 28 29 30 26 C 0.000000 27 C 2.418001 0.000000 28 C 1.385734 2.792225 0.000000 29 C 2.793030 1.386310 2.430815 0.000000 30 C 2.411902 2.411223 1.403346 1.402409 0.000000 31 C 3.717277 3.717339 2.451730 2.451624 1.428598 32 H 6.810142 6.134303 8.076247 7.512631 8.386136 33 H 5.732246 4.907077 6.825498 6.146478 7.006131 34 H 7.024003 6.424528 8.243455 7.737484 8.560802 35 H 6.185821 4.660930 7.123776 5.841357 6.978711 36 H 7.659722 6.340454 8.714099 7.574300 8.679558 37 H 6.508619 5.574962 7.605355 6.818973 7.743435 38 H 6.875632 5.161666 7.722400 6.237730 7.447638 39 H 8.703979 6.880781 9.575301 7.945620 9.241109 40 H 11.149718 10.189685 12.375140 11.513770 12.545011 41 H 11.133063 9.363600 12.047922 10.426167 11.729266 42 H 9.279679 8.527730 10.408278 9.741615 10.620836 43 H 2.928163 4.310491 4.259790 5.311591 5.292434 44 H 9.753714 8.194855 10.480344 9.040944 10.156371 45 H 1.085305 3.406897 2.133666 3.878201 3.390432 46 H 3.396454 1.084725 3.876852 2.149302 3.399098 47 H 2.149417 3.877432 1.085236 3.412949 2.159846 48 H 3.878353 2.150604 3.413045 1.085344 2.158832 31 32 33 34 35 31 C 0.000000 32 H 9.784915 0.000000 33 H 8.320880 3.301911 0.000000 34 H 9.923704 2.578452 1.778544 0.000000 35 H 8.218033 3.061669 4.288262 4.727083 0.000000 36 H 9.954477 2.501399 4.742808 4.520551 1.775707 37 H 9.049363 2.484059 4.905864 4.855798 1.774315 38 H 8.612731 4.033216 2.566059 3.473948 3.485967 39 H 10.380914 4.308923 4.507646 4.621796 3.489714 40 H 13.894677 4.521024 6.125976 4.662884 6.454150 41 H 12.859474 5.807166 6.570167 6.160333 5.525769 42 H 11.903936 4.726302 3.641445 2.544312 6.711411 43 H 6.626477 5.172727 4.589871 5.260728 5.934002 44 H 11.147830 6.857303 4.779925 5.184076 7.047161 45 H 4.583197 6.842262 5.945643 7.048079 6.644866 46 H 4.597853 5.562876 4.406824 5.911024 3.818929 47 H 2.673534 8.957077 7.721455 9.090187 8.139463 48 H 2.673363 8.041552 6.631962 8.262934 6.067106 36 37 38 39 40 36 H 0.000000 37 H 1.774393 0.000000 38 H 3.982414 4.821308 0.000000 39 H 3.131240 4.670245 2.395373 0.000000 40 H 4.963265 6.182239 6.006682 4.954186 0.000000 41 H 4.503669 6.272995 4.732221 2.501323 4.303082 42 H 6.195763 7.015725 4.497175 5.225944 4.232264 43 H 6.849533 5.675683 6.556259 8.260629 9.375097 44 H 7.090788 8.242322 3.648747 4.461578 6.721393 45 H 7.968033 6.709294 7.411221 9.223230 11.207025 46 H 5.514600 4.976995 4.238967 5.852804 9.414936 47 H 9.698643 8.513321 8.758570 10.637886 13.290285 48 H 7.822369 7.239493 6.321621 7.909551 11.838869 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432395 7.584926 0.000000 44 H 5.409877 4.166638 9.274491 0.000000 45 H 11.589630 9.339693 2.282836 10.241190 0.000000 46 H 8.334083 7.930626 4.776546 7.396708 4.298763 47 H 13.105203 11.247677 4.716979 11.433150 2.459732 48 H 10.351639 10.131869 6.331265 8.992258 4.963493 46 47 48 46 H 0.000000 47 H 4.962075 0.000000 48 H 2.485013 4.307487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866303 0.0628121 0.0601933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3035565467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2492881298 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000030 -0.000071 0.000017 Rot= 1.000000 -0.000007 -0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1354 251. Error on total polarization charges = 0.01020 SCF Done: E(RAPFD) = -1794.26216044 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000007398 -0.000000569 0.000012571 2 9 -0.000000761 -0.000000026 0.000009647 3 9 -0.000000685 0.000002302 0.000000907 4 8 -0.000015087 0.000003041 0.000004047 5 7 -0.000024140 -0.000007996 0.000000015 6 7 -0.000019000 0.000004500 0.000005122 7 7 -0.000002033 0.000013436 0.000016681 8 7 0.000003716 -0.000006534 0.000001575 9 7 0.000001063 -0.000005801 -0.000001630 10 6 0.000002918 0.000009083 -0.000012115 11 6 0.000006733 -0.000014437 0.000016044 12 6 -0.000004342 -0.000005028 -0.000004412 13 6 -0.000002947 -0.000006146 0.000016167 14 6 0.000002259 0.000005455 0.000003706 15 6 0.000004211 0.000000817 -0.000038535 16 6 0.000011506 0.000004918 -0.000019630 17 6 -0.000003973 0.000002901 0.000000937 18 6 0.000024396 0.000008636 0.000009627 19 6 -0.000014509 -0.000000041 -0.000009606 20 6 0.000008828 0.000002367 -0.000001047 21 6 0.000014154 0.000005121 0.000020260 22 6 -0.000006625 -0.000008700 -0.000009601 23 6 -0.000004225 -0.000005315 0.000018159 24 6 -0.000008165 -0.000005273 -0.000007098 25 6 0.000009693 0.000001775 -0.000020670 26 6 -0.000010037 0.000003126 -0.000006846 27 6 0.000002080 -0.000007752 0.000016121 28 6 0.000003716 0.000003172 -0.000015176 29 6 0.000004049 0.000002604 -0.000004980 30 6 -0.000000599 -0.000008669 0.000006283 31 6 0.000001480 0.000016099 -0.000008445 32 1 0.000000503 0.000003686 -0.000000771 33 1 0.000004135 0.000000470 0.000000303 34 1 0.000005490 -0.000000135 0.000002265 35 1 -0.000002170 -0.000000109 -0.000000878 36 1 -0.000002234 -0.000000642 -0.000004179 37 1 0.000001128 -0.000003667 -0.000003452 38 1 0.000006119 -0.000001938 0.000004738 39 1 -0.000001570 0.000002680 0.000000300 40 1 0.000002436 -0.000000027 0.000001482 41 1 -0.000001193 0.000001387 0.000004146 42 1 0.000000656 -0.000009029 0.000002804 43 1 -0.000000051 -0.000004028 -0.000001565 44 1 -0.000002072 0.000002598 0.000003413 45 1 0.000001458 0.000000405 -0.000000852 46 1 -0.000004015 0.000001448 -0.000001905 47 1 -0.000000960 -0.000000348 -0.000005403 48 1 0.000001267 0.000000183 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038535 RMS 0.000008379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016403 RMS 0.000004439 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.32D-08 DEPred=-6.85D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00225 0.00364 0.00523 0.00659 0.00853 Eigenvalues --- 0.01009 0.01079 0.01333 0.01514 0.01634 Eigenvalues --- 0.01708 0.01760 0.01817 0.01849 0.01993 Eigenvalues --- 0.02053 0.02063 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02179 0.02192 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02424 0.02490 0.02502 0.02538 Eigenvalues --- 0.02737 0.03507 0.03995 0.04906 0.05124 Eigenvalues --- 0.05508 0.05652 0.05681 0.05896 0.06325 Eigenvalues --- 0.06782 0.07828 0.08573 0.09200 0.12715 Eigenvalues --- 0.14719 0.15706 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16054 0.16138 0.16196 0.16959 Eigenvalues --- 0.17394 0.19029 0.20403 0.21979 0.22301 Eigenvalues --- 0.22661 0.22715 0.23495 0.23893 0.24171 Eigenvalues --- 0.24461 0.24651 0.24764 0.24964 0.24998 Eigenvalues --- 0.25004 0.25153 0.25483 0.25974 0.27320 Eigenvalues --- 0.27574 0.28331 0.29339 0.29559 0.30689 Eigenvalues --- 0.32126 0.32863 0.33525 0.34204 0.34396 Eigenvalues --- 0.34452 0.34512 0.34575 0.34829 0.35291 Eigenvalues --- 0.35340 0.35345 0.35407 0.35448 0.35501 Eigenvalues --- 0.35581 0.35848 0.35891 0.35929 0.36102 Eigenvalues --- 0.36726 0.41169 0.41361 0.41556 0.42285 Eigenvalues --- 0.42849 0.43143 0.44560 0.45283 0.46162 Eigenvalues --- 0.46547 0.46823 0.47383 0.47520 0.47735 Eigenvalues --- 0.47977 0.48436 0.49049 0.50930 0.52142 Eigenvalues --- 0.52688 0.53226 0.55301 0.56367 0.60868 Eigenvalues --- 0.62904 0.65888 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.14779099D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47387 -0.10587 -0.40086 -0.08510 0.02155 RFO-DIIS coefs: 0.08914 0.00727 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052671 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30559 0.00001 0.00009 0.00001 0.00010 3.30568 R2 3.23642 -0.00001 -0.00006 0.00004 -0.00002 3.23639 R3 2.55801 0.00001 -0.00000 0.00003 0.00003 2.55804 R4 2.53722 0.00000 -0.00002 -0.00002 -0.00004 2.53718 R5 2.66273 -0.00001 -0.00003 -0.00003 -0.00006 2.66267 R6 1.84558 -0.00000 -0.00001 -0.00000 -0.00001 1.84556 R7 2.55267 0.00001 -0.00007 0.00005 -0.00002 2.55266 R8 2.73015 0.00000 0.00001 -0.00003 -0.00001 2.73014 R9 2.53383 -0.00001 0.00003 -0.00003 0.00000 2.53384 R10 2.45193 -0.00001 0.00001 -0.00004 -0.00003 2.45190 R11 2.59981 0.00001 0.00006 -0.00001 0.00005 2.59985 R12 2.50116 -0.00001 0.00000 -0.00002 -0.00001 2.50115 R13 2.50202 0.00001 0.00001 -0.00001 0.00000 2.50202 R14 2.55789 0.00001 0.00004 -0.00001 0.00003 2.55792 R15 2.19871 -0.00000 0.00003 -0.00002 0.00001 2.19872 R16 2.94142 0.00001 0.00004 0.00004 0.00008 2.94150 R17 2.92869 -0.00000 0.00005 -0.00006 -0.00001 2.92868 R18 2.89463 0.00000 0.00005 -0.00002 0.00003 2.89466 R19 2.89073 0.00000 -0.00003 0.00003 -0.00000 2.89073 R20 2.83986 -0.00001 -0.00004 0.00001 -0.00003 2.83983 R21 2.06890 -0.00000 -0.00006 0.00003 -0.00002 2.06888 R22 2.06448 0.00000 -0.00001 0.00002 0.00001 2.06449 R23 2.05754 -0.00000 -0.00001 0.00000 -0.00001 2.05753 R24 2.63689 -0.00001 -0.00002 -0.00000 -0.00002 2.63686 R25 2.63781 0.00000 0.00006 -0.00004 0.00003 2.63784 R26 2.06166 -0.00000 0.00002 -0.00002 0.00000 2.06166 R27 2.06583 0.00000 -0.00002 0.00001 -0.00000 2.06583 R28 2.06563 0.00000 -0.00001 0.00001 0.00000 2.06563 R29 2.61877 0.00001 -0.00001 0.00002 0.00001 2.61878 R30 2.63050 -0.00000 -0.00003 0.00000 -0.00003 2.63047 R31 2.04912 0.00000 -0.00001 0.00001 0.00000 2.04913 R32 2.59527 -0.00000 0.00000 -0.00001 -0.00001 2.59526 R33 2.77366 -0.00001 0.00000 -0.00001 -0.00001 2.77365 R34 2.62432 -0.00001 0.00002 -0.00002 -0.00001 2.62432 R35 2.04819 -0.00000 0.00001 -0.00001 -0.00000 2.04819 R36 2.62262 0.00001 0.00004 -0.00001 0.00003 2.62265 R37 2.04961 -0.00000 0.00001 -0.00001 0.00000 2.04961 R38 2.04235 0.00000 -0.00003 0.00003 -0.00000 2.04235 R39 2.04316 -0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 -0.00001 0.00005 -0.00005 0.00000 2.65237 R41 2.65241 -0.00001 0.00004 -0.00004 0.00000 2.65241 R42 2.04318 0.00000 -0.00002 0.00002 0.00000 2.04318 R43 2.61866 0.00001 0.00002 -0.00000 0.00001 2.61867 R44 2.05093 0.00000 -0.00004 0.00003 -0.00001 2.05092 R45 2.61975 0.00001 -0.00002 0.00002 -0.00000 2.61975 R46 2.04983 0.00000 -0.00002 0.00002 -0.00000 2.04983 R47 2.65194 -0.00001 0.00003 -0.00004 -0.00001 2.65193 R48 2.05080 -0.00000 -0.00001 0.00000 -0.00001 2.05079 R49 2.65017 -0.00000 0.00004 -0.00003 0.00000 2.65017 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05100 R51 2.69966 0.00001 -0.00006 0.00005 -0.00001 2.69965 A1 1.56199 0.00000 -0.00003 0.00002 -0.00002 1.56197 A2 1.85983 0.00000 -0.00003 0.00005 0.00002 1.85985 A3 2.09164 -0.00001 0.00001 -0.00002 -0.00000 2.09163 A4 1.91261 0.00000 -0.00000 0.00001 0.00001 1.91262 A5 2.26706 0.00000 0.00006 0.00000 0.00007 2.26713 A6 1.95543 0.00000 -0.00005 0.00007 0.00002 1.95545 A7 1.79101 0.00001 -0.00006 0.00008 0.00002 1.79103 A8 1.79056 0.00001 -0.00015 0.00018 0.00002 1.79059 A9 1.87896 0.00000 0.00003 -0.00002 0.00001 1.87897 A10 1.90086 -0.00000 0.00009 -0.00010 -0.00001 1.90085 A11 1.93605 -0.00000 0.00003 -0.00004 -0.00002 1.93603 A12 1.92277 -0.00001 -0.00005 0.00004 -0.00001 1.92276 A13 1.90947 0.00000 -0.00010 0.00010 -0.00000 1.90946 A14 1.91547 0.00000 -0.00000 0.00003 0.00003 1.91550 A15 1.94096 0.00000 -0.00001 0.00001 -0.00001 1.94095 A16 1.94615 -0.00001 -0.00002 -0.00003 -0.00004 1.94610 A17 1.85779 0.00000 -0.00004 0.00003 -0.00000 1.85779 A18 1.92585 0.00000 0.00000 -0.00001 -0.00001 1.92585 A19 1.90700 -0.00000 -0.00000 0.00003 0.00003 1.90703 A20 1.88363 0.00000 0.00007 -0.00004 0.00003 1.88367 A21 1.91746 0.00001 0.00002 -0.00002 -0.00000 1.91746 A22 1.90185 -0.00000 -0.00002 -0.00001 -0.00003 1.90182 A23 1.88252 -0.00000 0.00002 0.00003 0.00004 1.88256 A24 1.89969 -0.00000 0.00002 -0.00003 -0.00001 1.89968 A25 1.95495 -0.00000 0.00005 -0.00002 0.00004 1.95499 A26 1.90673 -0.00000 -0.00009 0.00005 -0.00004 1.90668 A27 2.14234 0.00002 0.00004 0.00006 0.00009 2.14244 A28 2.10617 -0.00001 0.00000 -0.00006 -0.00006 2.10611 A29 2.03462 -0.00001 -0.00004 0.00000 -0.00003 2.03459 A30 1.92311 -0.00000 0.00013 -0.00010 0.00003 1.92314 A31 1.92851 0.00000 -0.00005 0.00005 -0.00000 1.92851 A32 1.92274 0.00000 -0.00008 0.00007 -0.00001 1.92273 A33 1.89853 -0.00000 -0.00001 0.00000 -0.00001 1.89852 A34 1.89648 -0.00000 0.00001 -0.00001 -0.00000 1.89647 A35 1.89379 -0.00000 -0.00001 0.00000 -0.00001 1.89379 A36 1.98369 -0.00000 0.00003 -0.00004 -0.00001 1.98367 A37 2.12117 -0.00001 -0.00011 0.00005 -0.00006 2.12111 A38 2.17828 0.00001 0.00008 -0.00001 0.00007 2.17835 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08190 A40 2.04593 -0.00001 -0.00003 -0.00001 -0.00004 2.04589 A41 2.15534 0.00000 0.00004 -0.00001 0.00003 2.15537 A42 2.13212 0.00000 0.00002 -0.00000 0.00001 2.13214 A43 2.05794 0.00000 0.00004 -0.00005 -0.00001 2.05793 A44 2.09310 -0.00000 -0.00006 0.00005 -0.00001 2.09310 A45 2.00217 -0.00000 -0.00000 -0.00002 -0.00002 2.00215 A46 2.07473 -0.00000 0.00002 -0.00003 -0.00001 2.07472 A47 2.20620 0.00001 -0.00002 0.00005 0.00003 2.20623 A48 2.04858 -0.00000 -0.00001 0.00001 0.00001 2.04859 A49 2.11135 -0.00000 0.00002 -0.00001 0.00001 2.11135 A50 2.12325 0.00000 -0.00001 -0.00000 -0.00001 2.12324 A51 2.06632 0.00000 -0.00000 0.00002 0.00002 2.06634 A52 2.12231 -0.00000 0.00000 0.00001 0.00001 2.12231 A53 2.09456 -0.00000 0.00000 -0.00002 -0.00002 2.09453 A54 1.92676 -0.00001 0.00009 -0.00011 -0.00002 1.92674 A55 2.14138 -0.00000 -0.00011 0.00006 -0.00005 2.14133 A56 2.21502 0.00001 0.00002 0.00005 0.00007 2.21509 A57 1.92148 0.00000 0.00005 -0.00002 0.00004 1.92152 A58 2.10905 -0.00000 -0.00008 0.00004 -0.00005 2.10900 A59 2.25259 0.00000 0.00003 -0.00002 0.00001 2.25260 A60 2.06871 0.00000 0.00002 0.00001 0.00003 2.06874 A61 2.08510 -0.00000 -0.00001 0.00001 0.00000 2.08511 A62 2.12937 -0.00000 -0.00001 -0.00002 -0.00003 2.12934 A63 2.12454 0.00001 -0.00002 0.00003 0.00002 2.12456 A64 2.08273 -0.00000 0.00001 -0.00001 -0.00000 2.08273 A65 2.07591 -0.00001 0.00001 -0.00002 -0.00001 2.07589 A66 2.00363 -0.00001 0.00013 -0.00016 -0.00003 2.00359 A67 2.12241 0.00001 -0.00008 0.00010 0.00002 2.12242 A68 2.15713 0.00001 -0.00005 0.00007 0.00002 2.15715 A69 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10804 A70 2.09961 -0.00000 0.00004 -0.00002 0.00002 2.09962 A71 2.07547 -0.00000 -0.00004 0.00002 -0.00002 2.07545 A72 2.10846 0.00000 0.00002 -0.00001 0.00002 2.10848 A73 2.07368 -0.00000 0.00001 -0.00004 -0.00003 2.07366 A74 2.10103 -0.00000 -0.00003 0.00005 0.00001 2.10104 A75 2.08935 0.00000 -0.00005 0.00005 -0.00000 2.08934 A76 2.10138 -0.00000 -0.00001 0.00002 0.00001 2.10138 A77 2.09245 -0.00000 0.00006 -0.00006 -0.00000 2.09244 A78 2.08883 0.00000 -0.00006 0.00005 -0.00001 2.08882 A79 2.10234 0.00000 0.00001 0.00001 0.00002 2.10235 A80 2.09202 -0.00000 0.00006 -0.00006 -0.00001 2.09201 A81 2.09576 -0.00001 0.00008 -0.00008 0.00001 2.09577 A82 2.09321 0.00000 -0.00005 0.00004 -0.00002 2.09319 A83 2.09421 0.00000 -0.00003 0.00004 0.00001 2.09422 A84 3.14166 -0.00001 0.00022 -0.00023 -0.00001 3.14165 A85 3.14108 0.00001 -0.00005 0.00053 0.00048 3.14156 D1 0.00521 -0.00000 0.00000 -0.00009 -0.00009 0.00512 D2 -3.12619 -0.00000 -0.00005 0.00007 0.00002 -3.12617 D3 -0.00446 0.00000 -0.00005 0.00013 0.00008 -0.00438 D4 3.12583 0.00000 0.00010 0.00004 0.00014 3.12597 D5 -2.85326 0.00001 0.00002 0.00018 0.00020 -2.85306 D6 -0.76866 0.00000 0.00003 0.00016 0.00019 -0.76847 D7 1.34129 0.00000 0.00011 0.00010 0.00021 1.34149 D8 3.00583 -0.00000 0.00040 -0.00013 0.00027 3.00611 D9 0.01337 -0.00001 -0.00007 -0.00013 -0.00019 0.01318 D10 -1.01158 -0.00000 -0.00017 0.00006 -0.00011 -1.01169 D11 1.06821 -0.00000 -0.00015 0.00001 -0.00014 1.06808 D12 3.13622 -0.00001 -0.00026 0.00008 -0.00018 3.13604 D13 1.94654 0.00000 0.00039 0.00007 0.00046 1.94699 D14 -2.25685 0.00000 0.00042 0.00001 0.00043 -2.25643 D15 -0.18885 -0.00000 0.00031 0.00008 0.00039 -0.18846 D16 -0.02064 0.00001 0.00009 0.00011 0.00020 -0.02045 D17 3.12968 -0.00000 -0.00002 -0.00003 -0.00005 3.12963 D18 -2.99346 0.00000 -0.00043 0.00011 -0.00032 -2.99379 D19 0.15686 -0.00000 -0.00054 -0.00002 -0.00057 0.15629 D20 -0.00436 0.00000 0.00005 0.00002 0.00007 -0.00430 D21 3.12664 -0.00000 0.00010 -0.00015 -0.00004 3.12660 D22 0.00081 0.00000 -0.00009 0.00009 0.00000 0.00081 D23 -3.12755 -0.00000 -0.00006 -0.00001 -0.00008 -3.12763 D24 -0.00216 0.00000 0.00002 0.00011 0.00013 -0.00202 D25 3.13238 0.00000 0.00006 0.00001 0.00007 3.13245 D26 0.01784 -0.00000 -0.00007 -0.00004 -0.00010 0.01773 D27 -3.13295 0.00000 0.00005 0.00011 0.00015 -3.13279 D28 -0.00968 -0.00000 0.00003 -0.00005 -0.00002 -0.00970 D29 3.13913 0.00000 -0.00001 0.00005 0.00004 3.13917 D30 -0.93575 0.00000 0.00014 0.00002 0.00016 -0.93559 D31 1.22186 -0.00000 0.00012 -0.00001 0.00012 1.22198 D32 -3.01119 -0.00000 0.00018 -0.00004 0.00013 -3.01106 D33 -3.00634 0.00000 0.00004 0.00013 0.00017 -3.00617 D34 -0.84873 0.00000 0.00002 0.00010 0.00012 -0.84861 D35 1.20140 0.00000 0.00007 0.00007 0.00014 1.20154 D36 1.16970 -0.00000 0.00014 0.00001 0.00014 1.16984 D37 -2.95588 -0.00000 0.00012 -0.00002 0.00010 -2.95578 D38 -0.90574 -0.00000 0.00017 -0.00005 0.00012 -0.90563 D39 1.23695 -0.00000 0.00002 -0.00003 -0.00001 1.23694 D40 -0.84417 -0.00000 0.00002 0.00001 0.00003 -0.84414 D41 -2.95441 0.00000 0.00009 -0.00003 0.00006 -2.95435 D42 -2.98911 -0.00000 0.00009 -0.00010 -0.00001 -2.98912 D43 1.21295 -0.00000 0.00009 -0.00006 0.00003 1.21299 D44 -0.89729 -0.00000 0.00016 -0.00009 0.00007 -0.89722 D45 -0.88557 0.00000 -0.00007 0.00007 -0.00000 -0.88557 D46 -2.96669 0.00000 -0.00007 0.00011 0.00004 -2.96665 D47 1.20625 0.00000 0.00000 0.00008 0.00008 1.20633 D48 -3.05647 0.00000 0.00000 0.00013 0.00013 -3.05634 D49 0.07400 0.00000 0.00001 0.00011 0.00012 0.07413 D50 1.15641 0.00000 0.00001 0.00012 0.00012 1.15654 D51 -1.99630 -0.00000 0.00002 0.00010 0.00012 -1.99618 D52 -0.95517 0.00000 0.00013 -0.00001 0.00012 -0.95505 D53 2.17530 0.00000 0.00014 -0.00002 0.00012 2.17542 D54 1.11579 -0.00000 0.00013 -0.00009 0.00004 1.11583 D55 -0.98273 -0.00000 0.00008 -0.00005 0.00003 -0.98270 D56 -3.07512 -0.00000 0.00017 -0.00012 0.00005 -3.07507 D57 -1.05335 0.00000 0.00016 -0.00005 0.00011 -1.05324 D58 3.13132 0.00000 0.00011 -0.00002 0.00010 3.13142 D59 1.03893 0.00000 0.00020 -0.00009 0.00011 1.03905 D60 -3.12169 -0.00000 0.00007 -0.00002 0.00005 -3.12164 D61 1.06298 0.00000 0.00003 0.00001 0.00004 1.06302 D62 -1.02941 -0.00000 0.00012 -0.00006 0.00006 -1.02935 D63 1.87858 0.00000 -0.00011 0.00013 0.00002 1.87860 D64 -1.25164 0.00000 -0.00017 0.00031 0.00014 -1.25150 D65 -2.23845 0.00000 -0.00014 0.00012 -0.00002 -2.23847 D66 0.91451 0.00000 -0.00020 0.00030 0.00010 0.91461 D67 -0.15588 0.00000 -0.00010 0.00013 0.00003 -0.15585 D68 2.99709 0.00000 -0.00016 0.00031 0.00015 2.99724 D69 -0.00718 0.00000 -0.00000 0.00004 0.00004 -0.00714 D70 3.12637 0.00000 0.00001 0.00002 0.00003 3.12640 D71 -3.13808 0.00000 -0.00001 0.00006 0.00004 -3.13803 D72 -0.00453 0.00000 -0.00001 0.00004 0.00003 -0.00450 D73 -3.12858 -0.00000 0.00004 -0.00008 -0.00004 -3.12862 D74 0.01962 -0.00000 0.00002 -0.00005 -0.00003 0.01959 D75 0.00256 -0.00000 0.00006 -0.00009 -0.00004 0.00252 D76 -3.13243 -0.00000 0.00003 -0.00007 -0.00003 -3.13246 D77 3.13665 -0.00000 -0.00002 0.00001 -0.00002 3.13663 D78 -0.00257 -0.00000 -0.00001 0.00000 -0.00001 -0.00258 D79 0.00294 0.00000 -0.00003 0.00003 -0.00000 0.00294 D80 -3.13628 0.00000 -0.00002 0.00002 0.00000 -3.13627 D81 0.00081 0.00000 -0.00007 0.00009 0.00002 0.00083 D82 -3.14089 0.00000 0.00002 0.00000 0.00002 -3.14087 D83 3.13566 0.00000 -0.00005 0.00006 0.00001 3.13568 D84 -0.00603 -0.00000 0.00004 -0.00003 0.00001 -0.00602 D85 0.00311 -0.00000 0.00009 -0.00015 -0.00007 0.00304 D86 -3.12598 -0.00000 -0.00008 -0.00005 -0.00013 -3.12611 D87 3.13030 -0.00000 0.00006 -0.00004 0.00002 3.13032 D88 0.00122 0.00000 -0.00011 0.00006 -0.00005 0.00117 D89 -2.96410 -0.00000 -0.00060 -0.00022 -0.00082 -2.96491 D90 0.17952 -0.00000 -0.00074 -0.00008 -0.00082 0.17870 D91 0.19243 -0.00001 -0.00057 -0.00034 -0.00091 0.19152 D92 -2.94714 -0.00000 -0.00072 -0.00020 -0.00091 -2.94805 D93 -3.14086 0.00000 -0.00005 0.00006 0.00001 -3.14085 D94 0.00075 -0.00000 0.00002 -0.00004 -0.00002 0.00073 D95 -0.00166 0.00000 -0.00006 0.00006 0.00000 -0.00166 D96 3.13995 -0.00000 0.00001 -0.00003 -0.00003 3.13992 D97 3.13906 -0.00000 0.00010 -0.00011 -0.00002 3.13905 D98 -0.00255 0.00000 0.00003 -0.00002 0.00001 -0.00253 D99 -0.00243 -0.00000 0.00001 -0.00003 -0.00002 -0.00244 D100 3.13915 0.00000 -0.00005 0.00006 0.00001 3.13916 D101 -3.13149 -0.00000 -0.00014 0.00008 -0.00006 -3.13155 D102 0.02298 -0.00000 -0.00018 0.00007 -0.00011 0.02286 D103 0.00808 -0.00000 0.00001 -0.00006 -0.00005 0.00803 D104 -3.12064 -0.00000 -0.00003 -0.00007 -0.00011 -3.12074 D105 3.13324 0.00000 0.00013 -0.00008 0.00005 3.13328 D106 -0.00475 0.00000 0.00014 -0.00009 0.00005 -0.00470 D107 -0.00639 0.00000 -0.00001 0.00006 0.00004 -0.00634 D108 3.13881 0.00000 -0.00001 0.00005 0.00004 3.13885 D109 -0.00436 0.00000 -0.00001 0.00003 0.00003 -0.00433 D110 -3.13956 -0.00000 0.00000 -0.00001 -0.00000 -3.13956 D111 3.12454 0.00000 0.00004 0.00005 0.00008 3.12462 D112 -0.01067 0.00000 0.00005 0.00001 0.00005 -0.01061 D113 0.00099 -0.00000 0.00002 -0.00003 -0.00001 0.00098 D114 -3.13832 -0.00000 -0.00002 -0.00000 -0.00002 -3.13834 D115 3.13893 -0.00000 0.00001 -0.00002 -0.00001 3.13892 D116 -0.00039 -0.00000 -0.00002 0.00000 -0.00002 -0.00041 D117 -0.00117 -0.00000 0.00001 -0.00000 0.00000 -0.00116 D118 -3.13993 -0.00000 0.00002 -0.00005 -0.00003 -3.13995 D119 3.13407 0.00000 -0.00000 0.00004 0.00003 3.13411 D120 -0.00469 -0.00000 0.00001 -0.00001 0.00000 -0.00469 D121 0.00284 -0.00000 -0.00001 0.00000 -0.00001 0.00282 D122 -3.14159 0.00000 -0.00003 0.00005 0.00002 -3.14157 D123 -3.14102 -0.00000 0.00002 -0.00002 -0.00000 -3.14102 D124 -0.00226 0.00000 0.00000 0.00002 0.00003 -0.00223 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003295 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-2.999194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761065 -1.632422 2.627372 2 9 0 -3.562512 -1.015247 1.752373 3 9 0 -6.953784 -0.906473 -1.479668 4 8 0 -0.769950 0.274810 -1.204408 5 7 0 -2.138142 1.986176 0.763311 6 7 0 1.556217 -1.068935 0.257743 7 7 0 -1.855518 2.696384 -0.350425 8 7 0 -3.726135 3.485871 0.631560 9 7 0 8.613226 0.928687 -1.745166 10 6 0 -1.497608 -0.216322 -0.102296 11 6 0 -0.873121 -1.582814 0.304697 12 6 0 -1.380852 0.793936 1.067148 13 6 0 -2.971703 -0.418688 -0.466263 14 6 0 -0.801881 -2.536272 -0.889394 15 6 0 0.489091 -1.406223 0.914220 16 6 0 -3.934297 -0.802040 0.468352 17 6 0 -3.417827 -0.209772 -1.772334 18 6 0 2.655577 -0.964255 1.078249 19 6 0 -5.274508 -0.972560 0.159826 20 6 0 -4.752452 -0.369782 -2.133991 21 6 0 -3.260037 2.458928 1.325211 22 6 0 2.411237 -1.232990 2.402704 23 6 0 -5.660524 -0.748772 -1.155271 24 6 0 3.942753 -0.572165 0.491953 25 6 0 -2.836589 3.584169 -0.383948 26 6 0 5.139631 -0.647786 1.221191 27 6 0 3.982097 -0.106555 -0.831581 28 6 0 6.342504 -0.261248 0.652012 29 6 0 5.179610 0.281132 -1.412542 30 6 0 6.367451 0.206801 -0.670742 31 6 0 7.605190 0.604631 -1.262867 32 1 0 -1.531395 -2.009147 1.068578 33 1 0 -0.330220 1.064000 1.196569 34 1 0 -1.763592 0.383945 2.000368 35 1 0 -0.132952 -2.135062 -1.652162 36 1 0 -1.793432 -2.674618 -1.328427 37 1 0 -0.424308 -3.511399 -0.570956 38 1 0 -0.985076 1.224517 -1.279134 39 1 0 -2.686272 0.080391 -2.518289 40 1 0 -5.988795 -1.266922 0.920016 41 1 0 -5.089035 -0.205654 -3.151904 42 1 0 -3.685549 2.036121 2.224227 43 1 0 3.094391 -1.207873 3.240348 44 1 0 -2.901722 4.327400 -1.166489 45 1 0 5.137525 -1.022774 2.239647 46 1 0 3.056262 -0.051396 -1.394085 47 1 0 7.264537 -0.324066 1.220903 48 1 0 5.203016 0.643153 -2.435457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454195 0.000000 3 F 8.770044 4.686005 0.000000 4 O 4.545776 4.266756 6.301666 0.000000 5 N 4.997437 3.466354 6.048865 2.944935 0.000000 6 N 2.562210 5.332747 8.687065 3.058527 4.820538 7 N 5.869612 4.594757 6.344137 2.787789 1.350807 8 N 7.093318 4.641449 5.845312 4.735053 2.188188 9 N 9.345308 12.816405 15.677056 9.421462 11.090656 10 C 3.815499 2.888235 5.669507 1.409025 2.451643 11 C 2.840395 3.106561 6.373057 2.395581 3.814222 12 C 3.592955 2.915873 6.358870 2.408872 1.444728 13 C 4.997728 2.372189 4.137861 2.423533 2.826666 14 C 3.953149 4.112606 6.391445 2.828857 4.996955 15 C 1.749293 4.155821 7.834337 2.983227 4.293425 16 C 5.234245 1.353658 3.594856 3.737757 3.329763 17 C 6.232535 3.618464 3.615804 2.751111 3.590163 18 C 2.536809 6.254732 9.944149 4.298842 5.637727 19 C 6.553804 2.338580 2.347823 4.869097 4.353746 20 C 7.393491 4.115386 2.358397 4.140042 4.558454 21 C 5.882520 3.513381 5.730360 4.167719 1.340849 22 C 1.712626 6.012988 10.143128 5.040304 5.809259 23 C 7.505067 3.595421 1.342618 4.996784 4.854695 24 C 3.975839 7.623253 11.078518 5.079821 6.602729 25 C 7.015981 5.123032 6.190134 3.986980 2.087490 26 C 4.703051 8.726080 12.394040 6.454290 7.753282 27 C 4.966656 8.026435 10.984233 4.781881 6.661871 28 C 6.077386 9.994431 13.481530 7.370255 8.774090 29 C 6.285390 9.387331 12.191561 5.953203 7.822468 30 C 6.759575 10.294127 13.392126 7.157647 8.807258 31 C 8.184156 11.680464 14.638789 8.381835 10.047217 32 H 2.797701 2.362382 6.091941 3.311000 4.052645 33 H 3.241727 3.883284 7.410574 2.565322 2.075260 34 H 3.291317 2.292456 6.380746 3.357056 2.058577 35 H 4.400718 4.960516 6.932743 2.532535 5.180723 36 H 4.822859 3.921031 5.456963 3.124423 5.120272 37 H 3.894222 4.634324 7.088402 3.854363 5.911076 38 H 5.145085 4.566153 6.340884 0.976630 2.466022 39 H 6.426172 4.495194 4.501588 2.331603 3.834235 40 H 6.972035 2.577404 2.611438 5.841786 5.043286 41 H 8.346219 5.199773 2.600925 4.762151 5.370362 42 H 5.778678 3.090086 5.749700 4.833061 2.128671 43 H 2.449569 6.823894 11.105638 6.073494 6.611888 44 H 7.957943 6.123746 6.626516 4.579233 3.128659 45 H 4.435696 8.713675 12.650951 6.960136 8.010535 46 H 4.892820 7.391709 10.046864 3.844773 5.982298 47 H 6.781231 10.862098 14.484230 8.413903 9.693141 48 H 7.109248 9.855084 12.292381 6.109621 8.119632 6 7 8 9 10 6 N 0.000000 7 N 5.117366 0.000000 8 N 6.984930 2.255392 0.000000 9 N 7.602862 10.708158 12.823722 0.000000 10 C 3.190992 2.945085 4.383048 10.307232 0.000000 11 C 2.483537 4.439124 5.825641 10.024986 1.556575 12 C 3.570967 2.419531 3.596748 10.383105 1.549791 13 C 4.631313 3.311036 4.125526 11.732927 1.531789 14 C 3.004934 5.364823 6.865185 10.068889 2.546709 15 C 1.297491 4.891616 6.463793 8.861472 2.529060 16 C 5.501030 4.150987 4.296062 12.858281 2.570244 17 C 5.440634 3.592823 4.419449 12.084827 2.544860 18 C 1.375784 5.982589 7.792907 6.859189 4.382013 19 C 6.832106 5.040932 4.743163 14.146126 3.860774 20 C 6.782958 4.579815 4.854652 13.434230 3.839967 21 C 6.064785 2.199276 1.324013 12.358933 3.507263 22 C 2.314915 6.420662 7.941784 7.768033 4.752653 23 C 7.360738 5.195666 4.986664 14.384080 4.326907 24 C 2.448916 6.709170 8.677499 5.391713 5.484277 25 C 6.431165 1.323550 1.353592 11.832276 4.039298 26 C 3.734495 7.911104 9.799826 4.832225 6.781646 27 C 2.828020 6.493514 8.629203 4.832568 5.529112 28 C 4.869943 8.772687 10.743315 3.509784 7.876443 29 C 4.212067 7.513625 9.683027 3.509940 6.822716 30 C 5.063355 8.597549 10.692463 2.592105 7.896919 31 C 6.457797 9.732059 11.844379 1.163512 9.213133 32 H 3.327882 4.925510 5.933219 10.929837 2.141566 33 H 2.998241 2.717426 4.209149 9.415802 2.165426 34 H 4.021036 3.298795 3.917544 11.045547 2.202785 35 H 2.763631 5.291939 7.051328 9.267731 2.818854 36 H 4.039096 5.459671 6.747482 11.020707 2.762993 37 H 3.251900 6.374447 7.830063 10.137561 3.497020 38 H 3.752344 1.945909 4.034585 9.614161 1.929677 39 H 5.198655 3.497600 4.753962 11.357639 2.708871 40 H 7.576610 5.865645 5.271800 15.004763 4.724367 41 H 7.518665 5.169694 5.458887 13.820911 4.711536 42 H 6.401917 3.227041 2.154069 12.970827 3.908106 43 H 3.358751 7.255238 8.680817 7.738073 5.765665 44 H 7.142974 2.102549 2.149606 12.019989 4.873340 45 H 4.093390 8.333262 10.073643 5.636261 7.082376 46 H 2.452357 5.724081 7.913052 5.653642 4.736418 47 H 5.836731 9.734865 11.647224 3.490833 8.862147 48 H 4.846000 7.641074 9.859887 3.491069 7.147076 11 12 13 14 15 11 C 0.000000 12 C 2.547168 0.000000 13 C 2.520637 2.520439 0.000000 14 C 1.529709 3.905580 3.061262 0.000000 15 C 1.502772 2.891501 3.854614 2.489305 0.000000 16 C 3.163414 3.070143 1.395368 3.829237 4.486669 17 C 3.560173 3.635844 1.395886 3.610452 4.890100 18 C 3.665066 4.402740 5.860839 4.277485 2.217183 19 C 4.445852 4.370846 2.449831 4.852880 5.828915 20 C 4.740027 4.792621 2.440241 4.674368 6.151388 21 C 4.803592 2.523911 3.401939 5.991579 5.400396 22 C 3.912930 4.502453 6.153868 4.781274 2.437261 23 C 5.074087 5.063071 2.795255 5.183846 6.521718 24 C 4.924339 5.526107 6.982223 5.317649 3.577952 25 C 5.570202 3.465580 4.005982 6.469568 6.135911 26 C 6.153651 6.679745 8.288168 6.581984 4.721968 27 C 5.200347 5.759973 6.970381 5.365940 4.115586 28 C 7.343869 7.806151 9.382418 7.654665 5.970106 29 C 6.561917 7.032176 8.235842 6.632472 5.501087 30 C 7.521973 7.962487 9.362310 7.679296 6.298338 31 C 8.895163 9.285136 10.656097 8.982405 7.708573 32 H 1.094805 2.807123 2.638140 2.154925 2.114168 33 H 2.845312 1.092480 3.455547 4.187560 2.617822 34 H 2.745247 1.088798 2.861471 4.219393 3.075549 35 H 2.163821 4.186996 3.522897 1.090986 2.739427 36 H 2.169355 4.235549 2.687168 1.093189 3.442121 37 H 2.165096 4.704708 4.008122 1.093087 2.733462 38 H 3.225238 2.418073 2.703251 3.785365 3.728909 39 H 3.744732 3.881833 2.131047 3.612638 4.906635 40 H 5.162222 5.049943 3.426969 5.638199 6.479387 41 H 5.623041 5.705278 3.426536 5.378700 7.006441 42 H 4.969008 2.862426 3.711388 6.238345 5.567179 43 H 4.949725 5.362634 7.152571 5.830981 3.498257 44 H 6.419519 4.448319 4.797975 7.183042 6.978638 45 H 6.339207 6.867636 8.570090 6.881724 4.848889 46 H 4.546553 5.143952 6.110001 4.616772 3.708664 47 H 8.285249 8.718734 10.374781 8.626373 6.868172 48 H 7.027290 7.459109 8.475332 6.968345 6.135255 16 17 18 19 20 16 C 0.000000 17 C 2.374489 0.000000 18 C 6.620024 6.751393 0.000000 19 C 1.385796 2.786100 7.983096 0.000000 20 C 2.761958 1.391985 8.096344 2.428472 0.000000 21 C 3.438422 4.091655 6.839128 4.146242 4.711154 22 C 6.647799 7.242645 1.373354 8.010556 8.523214 23 C 2.370411 2.387672 8.613512 1.388729 1.387847 24 C 7.880439 7.709505 1.467754 9.231930 9.085325 25 C 4.601110 4.081598 7.279428 5.196433 4.729366 26 C 9.106411 9.076516 2.508208 10.473121 10.449299 27 C 8.052504 7.460198 2.478459 9.349737 8.835039 28 C 10.292659 10.057046 3.777476 11.649171 11.439915 29 C 9.368795 8.618954 3.758427 10.645782 9.979481 30 C 10.413515 9.855897 4.267125 11.730982 11.230574 31 C 11.753110 11.064796 5.695691 13.053666 12.426570 32 H 2.755234 3.855796 4.315394 3.988889 4.828993 33 H 4.123321 4.468803 3.611482 5.446870 5.718785 34 H 2.909569 4.162004 4.711369 4.189777 5.156967 35 H 4.552334 3.809408 4.074534 5.574074 4.968718 36 H 3.364263 2.985161 5.339579 4.150878 3.836275 37 H 4.554207 4.615757 4.323600 5.523059 5.571864 38 H 3.982279 2.866829 4.858223 5.029610 4.179198 39 H 3.355037 1.084351 6.523935 3.870397 2.149289 40 H 2.154317 3.869909 8.651117 1.083856 3.414727 41 H 3.846472 2.167063 8.857126 3.404423 1.084607 42 H 3.346660 4.592190 7.108122 3.979787 5.091238 43 H 7.566446 8.278416 2.219589 8.920956 9.547715 44 H 5.481794 4.606445 7.995250 5.956408 5.140503 45 H 9.245764 9.484251 2.740864 10.617844 10.833594 46 H 7.273242 6.487062 2.665764 8.524371 7.850149 47 H 11.234263 11.094388 4.655395 12.600559 12.476595 48 H 9.695936 8.688276 4.628103 10.914418 10.011406 21 22 23 24 25 21 C 0.000000 22 C 6.852343 0.000000 23 C 4.712161 8.834420 0.000000 24 C 7.858883 2.536376 9.745125 0.000000 25 C 2.089665 7.649191 5.229142 8.000112 0.000000 26 C 8.956390 3.030276 11.058984 1.403575 9.170932 27 C 7.980098 3.767898 9.669403 1.403596 7.766357 28 C 10.003067 4.411810 12.148112 2.425096 10.005808 29 C 9.135959 4.951015 10.891988 2.425908 8.730837 30 C 10.086845 5.212552 12.075598 2.799608 9.808324 31 C 11.322090 6.617432 13.335008 4.228201 10.894075 32 H 4.797683 4.233988 4.856311 5.688911 5.924402 33 H 3.247492 3.774455 6.101593 4.629451 3.889881 34 H 2.645891 4.495058 5.140738 5.979284 4.132519 35 H 6.304614 4.871198 5.720380 4.863255 6.451947 36 H 5.962048 5.803350 4.323571 6.374787 6.415032 37 H 6.876163 4.698310 5.949075 5.370298 7.496743 38 H 3.671761 5.579445 5.076320 5.536092 3.130082 39 H 4.556219 7.205952 3.375131 7.309676 4.105419 40 H 4.635974 8.529951 2.164037 9.965018 5.930414 41 H 5.521756 9.389524 2.146653 9.746036 5.205560 42 H 1.080767 6.920241 4.803869 8.245904 3.149565 43 H 7.582344 1.081192 9.807180 2.945763 8.442494 44 H 3.134987 8.478478 5.777425 8.579219 1.081205 45 H 9.136602 2.739238 11.322473 2.164478 9.575681 46 H 7.320651 4.028378 8.747898 2.148071 6.997385 47 H 10.886809 5.077137 13.148528 3.409864 10.949091 48 H 9.437316 5.892516 11.026914 3.411010 8.803040 26 27 28 29 30 26 C 0.000000 27 C 2.417993 0.000000 28 C 1.385742 2.792221 0.000000 29 C 2.793033 1.386309 2.430818 0.000000 30 C 2.411902 2.411218 1.403343 1.402411 0.000000 31 C 3.717267 3.717337 2.451710 2.451630 1.428593 32 H 6.810226 6.134252 8.076321 7.512584 8.386145 33 H 5.731499 4.907104 6.824813 6.146428 7.005743 34 H 7.023252 6.424443 8.242762 7.737349 8.560378 35 H 6.186136 4.660668 7.124039 5.841124 6.978736 36 H 7.660023 6.340232 8.714352 7.574091 8.679581 37 H 6.509185 5.574702 7.605845 6.818758 7.743576 38 H 6.875258 5.161866 7.722062 6.237879 7.447519 39 H 8.703948 6.880921 9.575297 7.945758 9.241174 40 H 11.149704 10.189860 12.375142 11.513930 12.545086 41 H 11.133061 9.363715 12.047944 10.426285 11.729337 42 H 9.278645 8.527709 10.407287 9.741516 10.620267 43 H 2.928088 4.310629 4.259791 5.311747 5.292528 44 H 9.752786 8.195064 10.479425 9.041059 10.155917 45 H 1.085299 3.406892 2.133655 3.878199 3.390419 46 H 3.396436 1.084724 3.876847 2.149308 3.399098 47 H 2.149423 3.877423 1.085232 3.412948 2.159839 48 H 3.878353 2.150610 3.413040 1.085340 2.158827 31 32 33 34 35 31 C 0.000000 32 H 9.784919 0.000000 33 H 8.320491 3.302035 0.000000 34 H 9.923279 2.578573 1.778516 0.000000 35 H 8.218048 3.061685 4.288144 4.727087 0.000000 36 H 9.954489 2.501428 4.742769 4.520683 1.775702 37 H 9.049491 2.484044 4.905841 4.855831 1.774316 38 H 8.612618 4.033211 2.565874 3.473871 3.485977 39 H 10.380996 4.308773 4.507620 4.621877 3.489678 40 H 13.894751 4.521215 6.126104 4.663139 6.454507 41 H 12.859563 5.807052 6.570202 6.160528 5.525812 42 H 11.903351 4.726531 3.641337 2.544350 6.711639 43 H 6.626569 5.172670 4.589814 5.260364 5.933976 44 H 11.147353 6.857488 4.779795 5.184125 7.047366 45 H 4.583168 6.842428 5.944650 7.047093 6.645396 46 H 4.597862 5.562741 4.407250 5.911245 3.818292 47 H 2.673506 8.957182 7.720599 9.089332 8.139844 48 H 2.673367 8.041470 6.632151 8.263011 6.066678 36 37 38 39 40 36 H 0.000000 37 H 1.774391 0.000000 38 H 3.982352 4.821295 0.000000 39 H 3.130976 4.670069 2.395537 0.000000 40 H 4.963686 6.182572 6.006724 4.954176 0.000000 41 H 4.503538 6.272871 4.732350 2.501312 4.303068 42 H 6.196170 7.015962 4.497198 5.226365 4.232730 43 H 6.849514 5.675695 6.556240 8.260604 9.375057 44 H 7.091035 8.242512 3.648849 4.462159 6.721604 45 H 7.968557 6.710196 7.410693 9.223162 11.206964 46 H 5.514085 4.976297 4.239525 5.853024 9.415180 47 H 9.699019 8.514000 8.758105 10.637845 13.290234 48 H 7.821982 7.239022 6.321989 7.909767 11.839097 41 42 43 44 45 41 H 0.000000 42 H 5.991503 0.000000 43 H 10.432343 7.584431 0.000000 44 H 5.410618 4.166689 9.274310 0.000000 45 H 11.589609 9.338293 2.282555 10.239902 0.000000 46 H 8.334241 7.931073 4.776700 7.397514 4.298749 47 H 13.105197 11.246401 4.716926 11.431911 2.459719 48 H 10.351815 10.132108 6.331458 8.992815 4.963487 46 47 48 46 H 0.000000 47 H 4.962065 0.000000 48 H 2.485037 4.307476 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866138 0.0628121 0.0601944 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2851174076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2308517666 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000034 -0.000009 0.000016 Rot= 1.000000 -0.000020 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2840 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1465 487. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216047 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000004681 -0.000006407 -0.000005987 2 9 0.000005860 0.000001244 -0.000001677 3 9 -0.000012676 -0.000000231 -0.000001288 4 8 0.000001676 0.000002709 -0.000007841 5 7 -0.000012790 0.000014828 0.000018474 6 7 -0.000004679 0.000001023 0.000006125 7 7 -0.000002201 -0.000002826 -0.000000002 8 7 0.000002117 0.000000094 -0.000001086 9 7 -0.000011864 0.000007608 0.000008909 10 6 -0.000009838 -0.000007791 0.000007473 11 6 0.000004499 0.000008198 -0.000004920 12 6 0.000000556 -0.000007944 -0.000006593 13 6 -0.000001652 -0.000000141 -0.000000767 14 6 -0.000000965 0.000001313 0.000005478 15 6 0.000004325 0.000002508 -0.000004359 16 6 0.000013365 0.000000631 0.000003896 17 6 0.000004830 0.000000576 0.000006211 18 6 0.000009502 0.000004403 0.000000623 19 6 -0.000017733 0.000000003 -0.000013337 20 6 -0.000007519 -0.000001150 -0.000000111 21 6 0.000011545 -0.000012293 -0.000003814 22 6 -0.000003002 -0.000003813 -0.000002271 23 6 0.000018820 0.000001443 0.000015650 24 6 -0.000003568 -0.000004364 -0.000008155 25 6 0.000004943 0.000001553 0.000004815 26 6 -0.000002777 0.000003907 -0.000011415 27 6 0.000000174 -0.000007427 0.000013420 28 6 -0.000008483 0.000002085 -0.000012101 29 6 0.000006110 0.000002173 0.000001952 30 6 -0.000003827 0.000006283 0.000009305 31 6 0.000018975 -0.000011981 -0.000027074 32 1 -0.000004392 0.000000572 0.000005871 33 1 0.000002954 -0.000001554 -0.000000935 34 1 -0.000002293 -0.000001565 0.000002353 35 1 -0.000002121 0.000001728 0.000001122 36 1 -0.000003311 -0.000000784 -0.000004394 37 1 0.000000949 -0.000003032 -0.000004518 38 1 0.000001639 0.000003975 0.000001070 39 1 -0.000001618 0.000002332 0.000001523 40 1 0.000004018 -0.000000124 0.000003050 41 1 0.000000132 0.000002058 0.000004085 42 1 -0.000001480 -0.000001517 0.000004970 43 1 0.000001210 -0.000001812 -0.000002203 44 1 -0.000002804 0.000002213 0.000004726 45 1 0.000001315 -0.000001757 0.000001639 46 1 -0.000003168 0.000001449 -0.000003969 47 1 0.000000737 -0.000000100 -0.000003154 48 1 -0.000000172 0.000001704 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027074 RMS 0.000006637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020570 RMS 0.000003665 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.37D-08 DEPred=-3.00D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00178 0.00360 0.00480 0.00668 0.00712 Eigenvalues --- 0.01009 0.01020 0.01328 0.01514 0.01640 Eigenvalues --- 0.01708 0.01806 0.01818 0.01986 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02179 0.02189 0.02197 0.02201 Eigenvalues --- 0.02219 0.02223 0.02243 0.02250 0.02261 Eigenvalues --- 0.02376 0.02421 0.02487 0.02505 0.02727 Eigenvalues --- 0.02737 0.03859 0.04316 0.04907 0.05161 Eigenvalues --- 0.05577 0.05655 0.05690 0.05902 0.06439 Eigenvalues --- 0.06800 0.07861 0.08514 0.09205 0.12719 Eigenvalues --- 0.14755 0.15799 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16200 0.16291 0.16975 Eigenvalues --- 0.17380 0.19055 0.20399 0.21978 0.22326 Eigenvalues --- 0.22714 0.22978 0.23473 0.23979 0.24190 Eigenvalues --- 0.24352 0.24658 0.24790 0.24988 0.25002 Eigenvalues --- 0.25105 0.25156 0.25639 0.26009 0.27343 Eigenvalues --- 0.27678 0.29197 0.29368 0.29621 0.31067 Eigenvalues --- 0.32139 0.32850 0.33641 0.34225 0.34448 Eigenvalues --- 0.34454 0.34512 0.34721 0.34849 0.35327 Eigenvalues --- 0.35338 0.35350 0.35408 0.35456 0.35502 Eigenvalues --- 0.35581 0.35889 0.35892 0.36040 0.36073 Eigenvalues --- 0.36922 0.41130 0.41533 0.41692 0.42307 Eigenvalues --- 0.42847 0.43441 0.44960 0.45463 0.46121 Eigenvalues --- 0.46574 0.46741 0.47388 0.47510 0.47823 Eigenvalues --- 0.48101 0.48699 0.48926 0.50807 0.52103 Eigenvalues --- 0.52897 0.53458 0.55837 0.56755 0.60811 Eigenvalues --- 0.62731 0.65699 1.26687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.52887192D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33446 -0.15178 -0.18268 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041694 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30568 -0.00000 0.00006 -0.00000 0.00005 3.30573 R2 3.23639 -0.00000 -0.00001 -0.00000 -0.00002 3.23638 R3 2.55804 -0.00000 0.00002 -0.00000 0.00002 2.55806 R4 2.53718 0.00001 -0.00002 0.00002 -0.00001 2.53717 R5 2.66267 0.00001 -0.00003 0.00002 -0.00002 2.66265 R6 1.84556 0.00000 -0.00001 0.00001 -0.00000 1.84556 R7 2.55266 0.00000 -0.00001 0.00000 -0.00001 2.55265 R8 2.73014 0.00000 -0.00001 0.00001 -0.00000 2.73014 R9 2.53384 -0.00001 0.00001 -0.00002 -0.00001 2.53383 R10 2.45190 -0.00001 -0.00001 -0.00001 -0.00002 2.45188 R11 2.59985 0.00000 0.00002 0.00000 0.00003 2.59988 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00001 2.50114 R13 2.50202 0.00000 0.00000 0.00000 0.00000 2.50202 R14 2.55792 -0.00000 0.00002 -0.00000 0.00001 2.55793 R15 2.19872 -0.00001 0.00001 -0.00001 0.00000 2.19872 R16 2.94150 -0.00000 0.00004 -0.00001 0.00003 2.94153 R17 2.92868 -0.00000 -0.00001 0.00000 -0.00001 2.92867 R18 2.89466 -0.00001 0.00001 -0.00001 0.00000 2.89467 R19 2.89073 -0.00000 -0.00001 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00002 0.00000 -0.00001 2.83981 R21 2.06888 0.00001 -0.00001 0.00001 -0.00000 2.06888 R22 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 R23 2.05753 0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63686 -0.00001 -0.00002 -0.00001 -0.00003 2.63684 R25 2.63784 -0.00001 0.00002 -0.00001 0.00001 2.63785 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06583 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R29 2.61878 0.00001 0.00000 0.00002 0.00002 2.61879 R30 2.63047 0.00000 -0.00002 0.00000 -0.00001 2.63046 R31 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R32 2.59526 -0.00000 -0.00000 -0.00000 -0.00001 2.59526 R33 2.77365 -0.00000 -0.00000 -0.00001 -0.00001 2.77364 R34 2.62432 -0.00001 0.00000 -0.00002 -0.00002 2.62430 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00002 -0.00000 0.00002 2.62267 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00001 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00001 0.00001 -0.00001 -0.00001 2.65237 R41 2.65241 -0.00001 0.00000 -0.00001 -0.00001 2.65240 R42 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61867 0.00000 0.00001 -0.00000 0.00001 2.61868 R44 2.05092 0.00000 -0.00001 0.00001 0.00000 2.05092 R45 2.61975 0.00001 -0.00000 0.00001 0.00001 2.61975 R46 2.04983 0.00000 -0.00000 0.00001 0.00000 2.04983 R47 2.65193 -0.00001 0.00000 -0.00001 -0.00001 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65017 -0.00001 0.00001 -0.00001 -0.00000 2.65017 R50 2.05100 -0.00000 -0.00000 -0.00000 -0.00001 2.05099 R51 2.69965 0.00001 -0.00001 0.00002 0.00001 2.69966 A1 1.56197 0.00000 -0.00001 0.00001 -0.00001 1.56197 A2 1.85985 0.00000 0.00001 0.00001 0.00002 1.85987 A3 2.09163 -0.00001 -0.00000 -0.00001 -0.00002 2.09162 A4 1.91262 0.00000 0.00000 0.00001 0.00001 1.91263 A5 2.26713 0.00000 0.00004 -0.00000 0.00004 2.26716 A6 1.95545 0.00000 0.00000 0.00001 0.00002 1.95546 A7 1.79103 -0.00000 0.00001 -0.00000 0.00001 1.79104 A8 1.79059 0.00000 0.00000 0.00001 0.00001 1.79059 A9 1.87897 0.00000 0.00002 0.00001 0.00002 1.87900 A10 1.90085 0.00000 0.00000 0.00002 0.00002 1.90087 A11 1.93603 0.00000 -0.00001 0.00002 0.00001 1.93604 A12 1.92276 -0.00000 0.00001 -0.00005 -0.00005 1.92271 A13 1.90946 0.00000 -0.00002 -0.00000 -0.00002 1.90945 A14 1.91550 0.00000 -0.00000 0.00001 0.00001 1.91551 A15 1.94095 -0.00000 -0.00001 0.00001 -0.00000 1.94095 A16 1.94610 0.00000 -0.00001 -0.00001 -0.00002 1.94608 A17 1.85779 -0.00000 -0.00001 -0.00001 -0.00002 1.85777 A18 1.92585 0.00000 -0.00000 0.00001 0.00000 1.92585 A19 1.90703 0.00000 0.00001 0.00001 0.00002 1.90705 A20 1.88367 -0.00000 0.00002 -0.00001 0.00001 1.88368 A21 1.91746 0.00001 -0.00003 0.00006 0.00003 1.91749 A22 1.90182 -0.00000 -0.00001 -0.00000 -0.00001 1.90181 A23 1.88256 -0.00000 0.00003 -0.00003 0.00000 1.88257 A24 1.89968 -0.00000 -0.00000 -0.00001 -0.00001 1.89967 A25 1.95499 -0.00000 0.00003 -0.00002 0.00000 1.95500 A26 1.90668 0.00000 -0.00002 0.00000 -0.00002 1.90666 A27 2.14244 -0.00001 0.00004 -0.00002 0.00003 2.14246 A28 2.10611 0.00001 -0.00003 0.00001 -0.00001 2.10610 A29 2.03459 0.00000 -0.00002 0.00000 -0.00001 2.03458 A30 1.92314 -0.00000 0.00002 -0.00003 -0.00000 1.92314 A31 1.92851 0.00000 -0.00001 0.00002 0.00001 1.92852 A32 1.92273 0.00001 -0.00002 0.00003 0.00001 1.92274 A33 1.89852 -0.00000 -0.00000 -0.00001 -0.00001 1.89851 A34 1.89647 -0.00000 0.00000 -0.00001 -0.00001 1.89647 A35 1.89379 -0.00000 -0.00000 -0.00001 -0.00001 1.89378 A36 1.98367 -0.00000 -0.00000 -0.00001 -0.00001 1.98366 A37 2.12111 -0.00000 -0.00003 -0.00000 -0.00004 2.12108 A38 2.17835 0.00000 0.00004 0.00001 0.00005 2.17839 A39 2.08190 -0.00001 0.00000 -0.00001 -0.00001 2.08190 A40 2.04589 0.00001 -0.00002 0.00001 -0.00001 2.04588 A41 2.15537 -0.00000 0.00002 0.00000 0.00002 2.15539 A42 2.13214 -0.00000 0.00001 -0.00001 0.00000 2.13214 A43 2.05793 0.00000 -0.00000 0.00000 -0.00000 2.05793 A44 2.09310 0.00000 -0.00001 0.00000 -0.00000 2.09310 A45 2.00215 -0.00000 -0.00001 -0.00001 -0.00002 2.00213 A46 2.07472 -0.00000 -0.00000 -0.00001 -0.00001 2.07471 A47 2.20623 0.00001 0.00001 0.00002 0.00003 2.20626 A48 2.04859 -0.00000 0.00000 -0.00001 -0.00000 2.04859 A49 2.11135 -0.00000 0.00001 -0.00001 -0.00001 2.11135 A50 2.12324 0.00000 -0.00001 0.00002 0.00001 2.12325 A51 2.06634 -0.00000 0.00001 0.00000 0.00001 2.06635 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12232 A53 2.09453 0.00000 -0.00001 0.00000 -0.00001 2.09452 A54 1.92674 -0.00000 -0.00000 -0.00001 -0.00001 1.92673 A55 2.14133 0.00000 -0.00003 0.00001 -0.00002 2.14131 A56 2.21509 -0.00000 0.00004 -0.00000 0.00003 2.21512 A57 1.92152 -0.00000 0.00002 -0.00000 0.00002 1.92154 A58 2.10900 0.00000 -0.00003 0.00000 -0.00002 2.10898 A59 2.25260 0.00000 0.00001 -0.00000 0.00000 2.25260 A60 2.06874 0.00000 0.00001 0.00000 0.00002 2.06876 A61 2.08511 -0.00000 0.00000 -0.00001 -0.00000 2.08510 A62 2.12934 0.00000 -0.00002 0.00000 -0.00001 2.12932 A63 2.12456 0.00000 0.00001 0.00001 0.00001 2.12458 A64 2.08273 0.00000 -0.00000 0.00001 0.00000 2.08273 A65 2.07589 -0.00000 -0.00000 -0.00001 -0.00002 2.07587 A66 2.00359 -0.00000 -0.00001 -0.00000 -0.00001 2.00358 A67 2.12242 0.00000 0.00000 0.00002 0.00002 2.12244 A68 2.15715 -0.00000 0.00001 -0.00001 -0.00000 2.15714 A69 2.10804 0.00000 0.00000 0.00000 0.00001 2.10805 A70 2.09962 -0.00000 0.00001 -0.00000 0.00001 2.09963 A71 2.07545 -0.00000 -0.00001 -0.00000 -0.00002 2.07544 A72 2.10848 0.00000 0.00001 0.00001 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-0.00001 3.13991 D97 3.13905 -0.00000 0.00000 -0.00002 -0.00001 3.13903 D98 -0.00253 -0.00000 0.00001 -0.00001 -0.00000 -0.00253 D99 -0.00244 0.00000 -0.00001 0.00001 -0.00000 -0.00244 D100 3.13916 0.00000 -0.00000 0.00001 0.00001 3.13917 D101 -3.13155 0.00000 -0.00004 0.00002 -0.00002 -3.13156 D102 0.02286 -0.00000 -0.00007 0.00001 -0.00006 0.02280 D103 0.00803 -0.00000 -0.00002 -0.00002 -0.00004 0.00799 D104 -3.12074 -0.00000 -0.00005 -0.00004 -0.00009 -3.12083 D105 3.13328 -0.00000 0.00004 -0.00002 0.00001 3.13329 D106 -0.00470 -0.00000 0.00004 -0.00002 0.00001 -0.00469 D107 -0.00634 0.00000 0.00001 0.00002 0.00004 -0.00631 D108 3.13885 0.00000 0.00002 0.00002 0.00004 3.13889 D109 -0.00433 -0.00000 0.00001 0.00000 0.00001 -0.00432 D110 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D111 3.12462 0.00000 0.00004 0.00002 0.00006 3.12468 D112 -0.01061 0.00000 0.00003 0.00001 0.00004 -0.01057 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13834 -0.00000 -0.00001 -0.00001 -0.00002 -3.13836 D115 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13892 D116 -0.00041 -0.00000 -0.00001 -0.00001 -0.00002 -0.00043 D117 -0.00116 0.00000 0.00000 0.00002 0.00003 -0.00113 D118 -3.13995 0.00000 -0.00000 0.00003 0.00002 -3.13993 D119 3.13411 0.00000 0.00001 0.00003 0.00004 3.13415 D120 -0.00469 0.00000 0.00001 0.00003 0.00003 -0.00465 D121 0.00282 -0.00000 -0.00001 -0.00002 -0.00003 0.00279 D122 -3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D123 -3.14102 -0.00000 0.00000 -0.00002 -0.00002 -3.14104 D124 -0.00223 -0.00000 0.00001 -0.00002 -0.00001 -0.00224 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002338 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-1.720453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761035 -1.633050 2.627229 2 9 0 -3.562538 -1.015103 1.752393 3 9 0 -6.953881 -0.906356 -1.479585 4 8 0 -0.769973 0.274602 -1.204537 5 7 0 -2.137854 1.986121 0.763283 6 7 0 1.556104 -1.069002 0.257701 7 7 0 -1.855014 2.696426 -0.350330 8 7 0 -3.725465 3.486222 0.631709 9 7 0 8.612929 0.929655 -1.744900 10 6 0 -1.497615 -0.216458 -0.102393 11 6 0 -0.873222 -1.583005 0.304626 12 6 0 -1.380718 0.793769 1.067059 13 6 0 -2.971743 -0.418735 -0.466285 14 6 0 -0.802075 -2.536494 -0.889445 15 6 0 0.489009 -1.406480 0.914107 16 6 0 -3.934337 -0.801971 0.468356 17 6 0 -3.417893 -0.209860 -1.772361 18 6 0 2.655484 -0.964416 1.078217 19 6 0 -5.274575 -0.972437 0.159878 20 6 0 -4.752528 -0.369828 -2.133976 21 6 0 -3.259630 2.459076 1.325239 22 6 0 2.411160 -1.233434 2.402614 23 6 0 -5.660611 -0.748715 -1.155214 24 6 0 3.942620 -0.572167 0.491955 25 6 0 -2.835852 3.584465 -0.383754 26 6 0 5.139428 -0.647159 1.221369 27 6 0 3.982008 -0.107006 -0.831729 28 6 0 6.342266 -0.260494 0.652194 29 6 0 5.179484 0.280811 -1.412687 30 6 0 6.367257 0.207065 -0.670725 31 6 0 7.604970 0.604998 -1.262845 32 1 0 -1.531522 -2.009249 1.068533 33 1 0 -0.330045 1.063698 1.196463 34 1 0 -1.763468 0.383809 2.000286 35 1 0 -0.133118 -2.135356 -1.652225 36 1 0 -1.793636 -2.674768 -1.328482 37 1 0 -0.424582 -3.511656 -0.571003 38 1 0 -0.984877 1.224365 -1.279174 39 1 0 -2.686345 0.080242 -2.518346 40 1 0 -5.988851 -1.266703 0.920114 41 1 0 -5.089127 -0.205739 -3.151889 42 1 0 -3.685283 2.036183 2.224149 43 1 0 3.094322 -1.208503 3.240257 44 1 0 -2.900790 4.327824 -1.166189 45 1 0 5.137309 -1.021714 2.239984 46 1 0 3.056222 -0.052297 -1.394363 47 1 0 7.264239 -0.322828 1.221231 48 1 0 5.202918 0.642469 -2.435728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454265 0.000000 3 F 8.770059 4.686014 0.000000 4 O 4.545937 4.266754 6.301669 0.000000 5 N 4.997625 3.466326 6.049050 2.944947 0.000000 6 N 2.562216 5.332683 8.687029 3.058438 4.820241 7 N 5.869747 4.594838 6.344581 2.787869 1.350802 8 N 7.093499 4.641596 5.845937 4.735106 2.188177 9 N 9.345331 12.816206 15.676955 9.421250 11.089926 10 C 3.815634 2.888248 5.669521 1.409015 2.451664 11 C 2.840385 3.106600 6.373043 2.395608 3.814227 12 C 3.593145 2.915826 6.358929 2.408877 1.444728 13 C 4.997801 2.372178 4.137872 2.423535 2.826754 14 C 3.953039 4.112675 6.391427 2.828882 4.996986 15 C 1.749320 4.155831 7.834316 2.983240 4.293355 16 C 5.234304 1.353666 3.594860 3.737750 3.329834 17 C 6.232600 3.618457 3.615804 2.751110 3.590310 18 C 2.536818 6.254669 9.944126 4.298824 5.637460 19 C 6.553839 2.338588 2.347824 4.869104 4.353870 20 C 7.393523 4.115377 2.358399 4.140035 4.558632 21 C 5.882722 3.513423 5.730678 4.167743 1.340843 22 C 1.712618 6.012946 10.143099 5.040369 5.809172 23 C 7.505096 3.595422 1.342615 4.996794 4.854872 24 C 3.975846 7.623142 11.078465 5.079728 6.602320 25 C 7.016130 5.123205 6.190839 3.987071 2.087486 26 C 4.703057 8.725914 12.393969 6.454121 7.752602 27 C 4.966676 8.026363 10.984187 4.781834 6.661679 28 C 6.077402 9.994249 13.481437 7.370056 8.773372 29 C 6.285418 9.387229 12.191489 5.953101 7.822171 30 C 6.759605 10.293980 13.392039 7.157484 8.806721 31 C 8.184191 11.680309 14.638692 8.381660 10.046657 32 H 2.797655 2.362417 6.091901 3.311008 4.052628 33 H 3.241913 3.883232 7.410638 2.565348 2.075255 34 H 3.291488 2.292392 6.380785 3.357059 2.058578 35 H 4.400630 4.960576 6.932753 2.532569 5.180755 36 H 4.822776 3.921134 5.456944 3.124424 5.120337 37 H 3.894038 4.634405 7.088361 3.854401 5.911106 38 H 5.145193 4.566175 6.341068 0.976629 2.466021 39 H 6.426254 4.495188 4.501585 2.331599 3.834359 40 H 6.972045 2.577399 2.611454 5.841785 5.043376 41 H 8.346246 5.199763 2.600918 4.762142 5.370553 42 H 5.778883 3.089979 5.749776 4.833021 2.128655 43 H 2.449546 6.823850 11.105611 6.073596 6.611860 44 H 7.958078 6.123962 6.627399 4.579352 3.128659 45 H 4.435703 8.713502 12.650904 6.959967 8.009726 46 H 4.892839 7.391689 10.046833 3.844824 5.982392 47 H 6.781237 10.861882 14.484125 8.413670 9.692282 48 H 7.109279 9.855005 12.292309 6.109549 8.119484 6 7 8 9 10 6 N 0.000000 7 N 5.117018 0.000000 8 N 6.984620 2.255386 0.000000 9 N 7.602882 10.707200 12.822647 0.000000 10 C 3.190878 2.945182 4.383156 10.307013 0.000000 11 C 2.483552 4.439191 5.825748 10.025023 1.556593 12 C 3.570701 2.419514 3.596758 10.382609 1.549788 13 C 4.631242 3.311307 4.125818 11.732759 1.531792 14 C 3.005076 5.364958 6.865364 10.069175 2.546723 15 C 1.297480 4.891531 6.463750 8.861486 2.529051 16 C 5.500966 4.151218 4.296384 12.858107 2.570252 17 C 5.440582 3.593224 4.419861 12.084699 2.544859 18 C 1.375799 5.982233 7.792564 6.859202 4.381953 19 C 6.832062 5.041256 4.743628 14.145986 3.860792 20 C 6.782906 4.580272 4.855203 13.434117 3.839963 21 C 6.064509 2.199275 1.324014 12.358096 3.507322 22 C 2.314911 6.420494 7.941626 7.768060 4.752665 23 C 7.360699 5.196095 4.987241 14.383971 4.326924 24 C 2.448913 6.708629 8.676957 5.391733 5.484153 25 C 6.430824 1.323546 1.353598 11.831117 4.039438 26 C 3.734543 7.910247 9.798921 4.832216 6.781459 27 C 2.827951 6.493212 8.628909 4.832595 5.529031 28 C 4.869975 8.771763 10.742323 3.509762 7.876235 29 C 4.212015 7.513186 9.682578 3.509973 6.822595 30 C 5.063350 8.596820 10.691690 2.592109 7.896745 31 C 6.457795 9.731292 11.843544 1.163512 9.212952 32 H 3.327905 4.925565 5.933329 10.929888 2.141569 33 H 2.997873 2.717333 4.209091 9.415220 2.165421 34 H 4.020799 3.298783 3.917576 11.045089 2.202784 35 H 2.763765 5.292067 7.051486 9.268022 2.818865 36 H 4.039210 5.459878 6.747748 11.020974 2.763007 37 H 3.252142 6.374567 7.830238 10.138041 3.497045 38 H 3.752080 1.945984 4.034636 9.613618 1.929685 39 H 5.198613 3.497975 4.754295 11.357523 2.708864 40 H 7.576558 5.865921 5.272228 15.004609 4.724377 41 H 7.518619 5.170182 5.459465 13.820821 4.711529 42 H 6.401659 3.227034 2.154088 12.970111 3.908079 43 H 3.358753 7.255116 8.680694 7.738122 5.765704 44 H 7.142626 2.102554 2.149609 12.018660 4.873506 45 H 4.093496 8.332279 10.072576 5.636229 7.082187 46 H 2.452215 5.724135 7.913113 5.653680 4.736409 47 H 5.836777 9.733780 11.646029 3.490790 8.861906 48 H 4.845920 7.640813 9.859621 3.491116 7.146982 11 12 13 14 15 11 C 0.000000 12 C 2.547139 0.000000 13 C 2.520638 2.520450 0.000000 14 C 1.529708 3.905559 3.061279 0.000000 15 C 1.502765 2.891430 3.854597 2.489302 0.000000 16 C 3.163423 3.070147 1.395353 3.829264 4.486659 17 C 3.560162 3.635885 1.395892 3.610440 4.890081 18 C 3.665087 4.402530 5.860797 4.277597 2.217198 19 C 4.445858 4.370879 2.449837 4.852898 5.828906 20 C 4.739999 4.792670 2.440243 4.674333 6.151355 21 C 4.803646 2.523928 3.402092 5.991671 5.400356 22 C 3.912918 4.502400 6.153857 4.781265 2.437266 23 C 5.074078 5.063126 2.795268 5.183837 6.521700 24 C 4.924350 5.525799 6.982133 5.317798 3.577949 25 C 5.570326 3.465581 4.006356 6.469785 6.135851 26 C 6.153713 6.679250 8.288029 6.582292 4.722009 27 C 5.200302 5.759829 6.970321 5.365929 4.115534 28 C 7.343916 7.805643 9.382259 7.654961 5.970134 29 C 6.561877 7.031964 8.235748 6.632498 5.501043 30 C 7.521981 7.962113 9.362176 7.679471 6.298335 31 C 8.895171 9.284755 10.655955 8.982583 7.708571 32 H 1.094805 2.807072 2.638112 2.154939 2.114172 33 H 2.845252 1.092484 3.455562 4.187507 2.617700 34 H 2.745207 1.088796 2.861463 4.219359 3.075479 35 H 2.163818 4.186978 3.522930 1.090985 2.739409 36 H 2.169366 4.235548 2.687192 1.093192 3.442125 37 H 2.165109 4.704692 4.008136 1.093090 2.733489 38 H 3.225247 2.418039 2.703368 3.785415 3.728829 39 H 3.744727 3.881870 2.131053 3.612631 4.906623 40 H 5.162222 5.049954 3.426966 5.638220 6.479371 41 H 5.623008 5.705334 3.426537 5.378652 7.006404 42 H 4.968982 2.862424 3.711360 6.238328 5.567122 43 H 4.949706 5.362636 7.152575 5.830944 3.498261 44 H 6.419675 4.448321 4.798408 7.183318 6.978582 45 H 6.339333 6.867052 8.569958 6.882162 4.848988 46 H 4.546446 5.144013 6.109989 4.616561 3.708562 47 H 8.285318 8.718133 10.374595 8.626743 6.868215 48 H 7.027216 7.459000 8.475255 6.968267 6.135188 16 17 18 19 20 16 C 0.000000 17 C 2.374473 0.000000 18 C 6.619975 6.751375 0.000000 19 C 1.385805 2.786097 7.983060 0.000000 20 C 2.761941 1.391979 8.096318 2.428464 0.000000 21 C 3.438591 4.091869 6.838852 4.146486 4.711434 22 C 6.647770 7.242650 1.373351 8.010525 8.523198 23 C 2.370409 2.387680 8.613489 1.388721 1.387856 24 C 7.880344 7.709446 1.467747 9.231856 9.085266 25 C 4.601477 4.082144 7.279042 5.196948 4.730048 26 C 9.106273 9.076419 2.508210 10.473014 10.449212 27 C 8.052436 7.460155 2.478450 9.349684 8.834990 28 C 10.292500 10.056925 3.777481 11.649044 11.439806 29 C 9.368697 8.618876 3.758427 10.645701 9.979402 30 C 10.413381 9.855790 4.267133 11.730873 11.230474 31 C 11.752967 11.064679 5.695704 13.053548 12.426460 32 H 2.755222 3.855759 4.315413 3.988869 4.828938 33 H 4.123322 4.468856 3.611179 5.446901 5.718844 34 H 2.909563 4.162022 4.711164 4.189794 5.156992 35 H 4.552367 3.809425 4.074643 5.574108 4.968715 36 H 3.364312 2.985131 5.339679 4.150913 3.836223 37 H 4.554233 4.615737 4.323790 5.523065 5.571812 38 H 3.982363 2.867019 4.858013 5.029743 4.179394 39 H 3.355022 1.084351 6.523935 3.870394 2.149283 40 H 2.154319 3.869905 8.651064 1.083855 3.414725 41 H 3.846454 2.167058 8.857110 3.404412 1.084606 42 H 3.346634 4.592200 7.107889 3.979806 5.091282 43 H 7.566423 8.278440 2.219589 8.920925 9.547713 44 H 5.482222 4.607105 7.994833 5.957019 5.141350 45 H 9.245632 9.484171 2.740883 10.617749 10.833529 46 H 7.273215 6.487055 2.665747 8.524348 7.850124 47 H 11.234078 11.094247 4.655396 12.600410 12.476471 48 H 9.695852 8.688206 4.628100 10.914346 10.011330 21 22 23 24 25 21 C 0.000000 22 C 6.852243 0.000000 23 C 4.712460 8.834398 0.000000 24 C 7.858448 2.536387 9.745070 0.000000 25 C 2.089676 7.648995 5.229806 7.999509 0.000000 26 C 8.955649 3.030264 11.058901 1.403573 9.169959 27 C 7.979888 3.767941 9.669361 1.403591 7.766006 28 C 10.002272 4.411822 12.148010 2.425101 10.004736 29 C 9.135629 4.951068 10.891918 2.425916 8.730317 30 C 10.086247 5.212596 12.075507 2.799624 9.807466 31 C 11.321453 6.617483 13.334908 4.228221 10.893153 32 H 4.797726 4.233959 4.856272 5.688926 5.924529 33 H 3.247481 3.774364 6.101653 4.629044 3.889784 34 H 2.645925 4.494982 5.140770 5.978996 4.132536 35 H 6.304695 4.871194 5.720400 4.863405 6.452143 36 H 5.962191 5.803347 4.323563 6.374916 6.415350 37 H 6.876254 4.698311 5.949046 5.370561 7.496947 38 H 3.671781 5.579373 5.076504 5.535761 3.130169 39 H 4.556386 7.205981 3.375138 7.309633 4.105901 40 H 4.636184 8.529895 2.164034 9.964930 5.930878 41 H 5.522044 9.389514 2.146655 9.745990 5.206291 42 H 1.080768 6.920178 4.803923 8.245538 3.149583 43 H 7.582291 1.081193 9.807162 2.945793 8.442331 44 H 3.134996 8.478252 5.778233 8.578556 1.081205 45 H 9.135712 2.739189 11.322410 2.164481 9.574559 46 H 7.320739 4.028427 8.747879 2.148060 6.997421 47 H 10.885845 5.077129 13.148408 3.409863 10.947820 48 H 9.437142 5.892578 11.026848 3.411015 8.802713 26 27 28 29 30 26 C 0.000000 27 C 2.417973 0.000000 28 C 1.385745 2.792204 0.000000 29 C 2.793024 1.386312 2.430804 0.000000 30 C 2.411905 2.411218 1.403336 1.402409 0.000000 31 C 3.717273 3.717346 2.451709 2.451638 1.428597 32 H 6.810302 6.134211 8.076386 7.512552 8.386166 33 H 5.730862 4.906925 6.824181 6.146176 7.005288 34 H 7.022790 6.424306 8.242293 7.737156 8.560037 35 H 6.186437 4.660653 7.124328 5.841146 6.978908 36 H 7.660307 6.340208 8.714625 7.574097 8.679734 37 H 6.509696 5.574734 7.606346 6.818856 7.743895 38 H 6.874767 5.161657 7.721529 6.237585 7.447079 39 H 8.703867 6.880892 9.575189 7.945689 9.241077 40 H 11.149582 10.189794 12.375002 11.513838 12.544966 41 H 11.132995 9.363674 12.047854 10.426214 11.729251 42 H 9.278007 8.527544 10.406609 9.741253 10.619771 43 H 2.928050 4.310726 4.259804 5.311859 5.292610 44 H 9.751717 8.194662 10.478228 9.040459 10.154941 45 H 1.085299 3.406880 2.133648 3.878190 3.390414 46 H 3.396418 1.084726 3.876832 2.149311 3.399099 47 H 2.149422 3.877404 1.085230 3.412933 2.159830 48 H 3.878341 2.150615 3.413022 1.085338 2.158818 31 32 33 34 35 31 C 0.000000 32 H 9.784943 0.000000 33 H 8.320040 3.301957 0.000000 34 H 9.922932 2.578505 1.778506 0.000000 35 H 8.218221 3.061693 4.288094 4.727057 0.000000 36 H 9.954645 2.501460 4.742739 4.520675 1.775696 37 H 9.049817 2.484074 4.905786 4.855799 1.774314 38 H 8.612163 4.033213 2.565813 3.473844 3.486027 39 H 10.380887 4.308746 4.507677 4.621893 3.489701 40 H 13.894623 4.521193 6.126111 4.663135 6.454541 41 H 12.859467 5.806993 6.570274 6.160558 5.525798 42 H 11.902824 4.726484 3.641358 2.544372 6.711624 43 H 6.626663 5.172622 4.589802 5.260334 5.933954 44 H 11.146289 6.857650 4.779683 5.184141 7.047620 45 H 4.583161 6.842575 5.943891 7.046536 6.645817 46 H 4.597873 5.562636 4.407338 5.911281 3.818052 47 H 2.673499 8.957274 7.719859 9.088771 8.140203 48 H 2.673370 8.041402 6.632038 8.262909 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.774392 0.000000 38 H 3.982431 4.821341 0.000000 39 H 3.130939 4.670058 2.395738 0.000000 40 H 4.963735 6.182583 6.006833 4.954172 0.000000 41 H 4.503463 6.272802 4.732560 2.501304 4.303064 42 H 6.196174 7.015950 4.497168 5.226361 4.232728 43 H 6.849485 5.675642 6.556216 8.260659 9.374993 44 H 7.091433 8.242772 3.648965 4.462765 6.722166 45 H 7.968973 6.710893 7.410162 9.223100 11.206851 46 H 5.513876 4.976051 4.239530 5.853032 9.415145 47 H 9.699369 8.514617 8.757497 10.637718 13.290071 48 H 7.821881 7.238972 6.321790 7.909703 11.839017 41 42 43 44 45 41 H 0.000000 42 H 5.991559 0.000000 43 H 10.432349 7.584425 0.000000 44 H 5.411563 4.166707 9.274106 0.000000 45 H 11.589569 9.337511 2.282374 10.238682 0.000000 46 H 8.334216 7.931159 4.776816 7.397534 4.298741 47 H 13.105097 11.245569 4.716895 11.430492 2.459702 48 H 10.351741 10.131980 6.331594 8.992422 4.963476 46 47 48 46 H 0.000000 47 H 4.962049 0.000000 48 H 2.485044 4.307458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865862 0.0628153 0.0601961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2788304450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2245666024 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000003 0.000006 0.000006 Rot= 1.000000 -0.000023 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2817 2525. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216048 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000000320 -0.000001772 -0.000012882 2 9 0.000003320 -0.000000049 -0.000005347 3 9 -0.000014251 -0.000000962 -0.000000880 4 8 0.000003331 0.000005375 -0.000011460 5 7 -0.000001860 0.000013660 0.000018794 6 7 0.000004729 0.000002170 0.000004554 7 7 0.000003225 -0.000003951 -0.000004417 8 7 0.000003851 0.000004038 0.000000019 9 7 -0.000009797 -0.000013392 -0.000000146 10 6 -0.000013387 -0.000014140 0.000018197 11 6 0.000001882 0.000015258 -0.000014290 12 6 0.000001808 -0.000006144 -0.000004048 13 6 0.000002333 0.000005381 -0.000012816 14 6 -0.000002208 -0.000001832 0.000004153 15 6 0.000005092 -0.000004249 0.000014525 16 6 0.000007398 -0.000001663 0.000016373 17 6 0.000007807 0.000000351 0.000007782 18 6 -0.000003461 0.000002959 -0.000005564 19 6 -0.000011700 -0.000000163 -0.000008202 20 6 -0.000013701 -0.000001723 0.000001506 21 6 0.000006672 -0.000017650 -0.000008545 22 6 0.000001867 -0.000006756 0.000001080 23 6 0.000024418 0.000004364 0.000008189 24 6 -0.000000481 -0.000001703 -0.000006493 25 6 -0.000004930 -0.000001581 0.000009301 26 6 0.000002767 0.000005245 -0.000008822 27 6 -0.000001601 -0.000002415 0.000004987 28 6 -0.000010676 -0.000003179 -0.000006872 29 6 0.000004773 -0.000002026 0.000003272 30 6 -0.000000292 -0.000009069 -0.000002674 31 6 0.000011821 0.000028023 -0.000008048 32 1 -0.000003378 -0.000001148 0.000005824 33 1 0.000000342 -0.000001000 -0.000001893 34 1 -0.000003465 -0.000002820 0.000001765 35 1 -0.000000908 0.000002825 0.000000575 36 1 -0.000002430 -0.000000156 -0.000002686 37 1 0.000000350 -0.000000844 -0.000003992 38 1 -0.000000226 0.000003217 0.000000759 39 1 -0.000000702 0.000001836 0.000001762 40 1 0.000003397 -0.000000464 0.000003531 41 1 0.000000129 0.000002350 0.000003198 42 1 -0.000001646 0.000002825 0.000005526 43 1 0.000001954 -0.000001637 -0.000002597 44 1 -0.000002081 0.000001985 0.000004855 45 1 0.000001333 -0.000001854 0.000000753 46 1 -0.000001441 0.000001747 -0.000003442 47 1 0.000001769 -0.000000962 -0.000002292 48 1 -0.000001427 0.000001696 -0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028023 RMS 0.000007056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019958 RMS 0.000003375 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.15D-08 DEPred=-1.72D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00352 0.00406 0.00609 0.00675 Eigenvalues --- 0.01008 0.01023 0.01330 0.01515 0.01706 Eigenvalues --- 0.01762 0.01804 0.01891 0.01990 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02261 Eigenvalues --- 0.02418 0.02460 0.02503 0.02579 0.02735 Eigenvalues --- 0.03375 0.04082 0.04905 0.05185 0.05549 Eigenvalues --- 0.05648 0.05689 0.05897 0.05938 0.06620 Eigenvalues --- 0.06959 0.07900 0.08496 0.09218 0.12720 Eigenvalues --- 0.14799 0.15844 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16037 0.16080 0.16192 0.16421 0.16985 Eigenvalues --- 0.17373 0.19116 0.20404 0.21976 0.22365 Eigenvalues --- 0.22716 0.23386 0.23468 0.24059 0.24253 Eigenvalues --- 0.24449 0.24668 0.24758 0.24970 0.25003 Eigenvalues --- 0.25124 0.25162 0.25794 0.26001 0.27346 Eigenvalues --- 0.27548 0.29334 0.29497 0.29902 0.31464 Eigenvalues --- 0.32165 0.33087 0.33726 0.34232 0.34453 Eigenvalues --- 0.34461 0.34519 0.34764 0.34827 0.35330 Eigenvalues --- 0.35341 0.35397 0.35400 0.35460 0.35489 Eigenvalues --- 0.35564 0.35890 0.35893 0.36052 0.36146 Eigenvalues --- 0.37015 0.41127 0.41541 0.41707 0.42325 Eigenvalues --- 0.42849 0.43714 0.45113 0.45685 0.46103 Eigenvalues --- 0.46563 0.46972 0.47387 0.47443 0.47809 Eigenvalues --- 0.47965 0.48877 0.48998 0.49870 0.52074 Eigenvalues --- 0.52990 0.53616 0.55810 0.56708 0.60658 Eigenvalues --- 0.62646 0.65172 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.10962900D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45941 -0.35943 -0.09998 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028240 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30573 -0.00001 0.00003 -0.00003 0.00001 3.30574 R2 3.23638 0.00000 -0.00001 0.00000 -0.00001 3.23637 R3 2.55806 -0.00001 0.00001 -0.00001 0.00000 2.55806 R4 2.53717 0.00001 -0.00001 0.00002 0.00001 2.53719 R5 2.66265 0.00001 -0.00001 0.00003 0.00001 2.66266 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84556 R7 2.55265 0.00000 -0.00001 0.00000 -0.00000 2.55264 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53383 -0.00001 -0.00000 -0.00001 -0.00001 2.53381 R10 2.45188 -0.00000 -0.00001 0.00000 -0.00001 2.45187 R11 2.59988 -0.00001 0.00002 -0.00001 0.00001 2.59989 R12 2.50114 0.00000 -0.00001 0.00000 -0.00000 2.50114 R13 2.50202 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55793 -0.00001 0.00001 -0.00001 -0.00000 2.55793 R15 2.19872 -0.00001 0.00000 -0.00001 -0.00000 2.19871 R16 2.94153 -0.00001 0.00002 -0.00002 0.00000 2.94153 R17 2.92867 -0.00001 -0.00000 -0.00001 -0.00002 2.92866 R18 2.89467 -0.00001 0.00001 -0.00002 -0.00002 2.89465 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83981 0.00001 -0.00001 0.00001 0.00000 2.83981 R21 2.06888 0.00001 -0.00000 0.00001 0.00001 2.06889 R22 2.06450 -0.00000 0.00000 -0.00000 0.00000 2.06450 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63684 -0.00000 -0.00001 -0.00000 -0.00002 2.63682 R25 2.63785 -0.00001 0.00001 -0.00001 -0.00000 2.63785 R26 2.06166 -0.00000 -0.00000 0.00000 -0.00000 2.06166 R27 2.06583 0.00000 0.00000 0.00000 0.00001 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61879 0.00000 0.00001 0.00001 0.00001 2.61880 R30 2.63046 0.00001 -0.00001 0.00001 0.00000 2.63046 R31 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59526 0.00000 -0.00000 0.00000 -0.00000 2.59526 R33 2.77364 -0.00000 -0.00001 -0.00000 -0.00001 2.77363 R34 2.62430 -0.00000 -0.00001 -0.00001 -0.00002 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62267 -0.00000 0.00001 -0.00001 0.00000 2.62267 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65236 R41 2.65240 -0.00000 -0.00000 -0.00001 -0.00001 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61868 -0.00000 0.00000 -0.00001 -0.00000 2.61868 R44 2.05092 0.00000 -0.00000 0.00001 0.00000 2.05092 R45 2.61975 0.00000 0.00000 0.00000 0.00001 2.61976 R46 2.04983 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00001 -0.00000 -0.00001 2.65191 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65017 -0.00000 -0.00000 -0.00000 -0.00001 2.65016 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69966 0.00001 0.00000 0.00001 0.00001 2.69967 A1 1.56197 0.00000 -0.00000 0.00000 -0.00000 1.56196 A2 1.85987 0.00000 0.00001 0.00001 0.00002 1.85989 A3 2.09162 -0.00000 -0.00001 -0.00002 -0.00003 2.09159 A4 1.91263 0.00000 0.00001 0.00000 0.00001 1.91263 A5 2.26716 0.00000 0.00002 -0.00001 0.00001 2.26718 A6 1.95546 0.00000 0.00001 0.00000 0.00001 1.95547 A7 1.79104 -0.00000 0.00000 -0.00001 -0.00001 1.79103 A8 1.79059 0.00000 0.00001 -0.00001 -0.00001 1.79058 A9 1.87900 0.00000 0.00001 0.00002 0.00003 1.87903 A10 1.90087 0.00000 0.00001 0.00001 0.00002 1.90089 A11 1.93604 -0.00000 0.00000 -0.00000 -0.00000 1.93604 A12 1.92271 -0.00000 -0.00002 -0.00001 -0.00003 1.92268 A13 1.90945 0.00000 -0.00001 -0.00000 -0.00001 1.90943 A14 1.91551 -0.00000 0.00001 -0.00001 -0.00000 1.91551 A15 1.94095 -0.00000 -0.00000 -0.00000 -0.00000 1.94095 A16 1.94608 0.00000 -0.00001 0.00003 0.00001 1.94609 A17 1.85777 -0.00000 -0.00001 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Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001478 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-1.048977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761075 -1.633702 2.627144 2 9 0 -3.562454 -1.015068 1.752395 3 9 0 -6.953907 -0.906222 -1.479488 4 8 0 -0.769934 0.274465 -1.204598 5 7 0 -2.137638 1.986103 0.763222 6 7 0 1.556019 -1.069027 0.257728 7 7 0 -1.854609 2.696412 -0.350338 8 7 0 -3.725065 3.486385 0.631560 9 7 0 8.612719 0.930015 -1.744911 10 6 0 -1.497590 -0.216534 -0.102429 11 6 0 -0.873299 -1.583112 0.304645 12 6 0 -1.380625 0.793678 1.067017 13 6 0 -2.971725 -0.418731 -0.466292 14 6 0 -0.802274 -2.536670 -0.889374 15 6 0 0.488960 -1.406683 0.914091 16 6 0 -3.934299 -0.801928 0.468371 17 6 0 -3.417899 -0.209844 -1.772358 18 6 0 2.655435 -0.964598 1.078221 19 6 0 -5.274560 -0.972350 0.159935 20 6 0 -4.752550 -0.369770 -2.133934 21 6 0 -3.259443 2.459116 1.325053 22 6 0 2.411170 -1.233961 2.402559 23 6 0 -5.660618 -0.748621 -1.155142 24 6 0 3.942519 -0.572172 0.491976 25 6 0 -2.835323 3.584586 -0.383793 26 6 0 5.139307 -0.646809 1.221453 27 6 0 3.981888 -0.107169 -0.831759 28 6 0 6.342095 -0.259988 0.652282 29 6 0 5.179317 0.280808 -1.412715 30 6 0 6.367070 0.207400 -0.670694 31 6 0 7.604735 0.605521 -1.262803 32 1 0 -1.531628 -2.009243 1.068598 33 1 0 -0.329927 1.063505 1.196445 34 1 0 -1.763444 0.383756 2.000235 35 1 0 -0.133313 -2.135612 -1.652191 36 1 0 -1.793859 -2.674889 -1.328386 37 1 0 -0.424843 -3.511853 -0.570917 38 1 0 -0.984666 1.224272 -1.279180 39 1 0 -2.686364 0.080242 -2.518362 40 1 0 -5.988810 -1.266587 0.920205 41 1 0 -5.089170 -0.205671 -3.151836 42 1 0 -3.685261 2.036198 2.223875 43 1 0 3.094366 -1.209243 3.240181 44 1 0 -2.900097 4.328010 -1.166181 45 1 0 5.137221 -1.021184 2.240138 46 1 0 3.056121 -0.052705 -1.394452 47 1 0 7.264046 -0.322046 1.221386 48 1 0 5.202725 0.642338 -2.435800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454301 0.000000 3 F 8.770097 4.686029 0.000000 4 O 4.546135 4.266717 6.301675 0.000000 5 N 4.997972 3.466352 6.049111 2.944934 0.000000 6 N 2.562211 5.332514 8.686959 3.058337 4.820004 7 N 5.870016 4.594922 6.344824 2.787850 1.350800 8 N 7.093878 4.641745 5.846104 4.735050 2.188174 9 N 9.345363 12.815979 15.676800 9.421033 11.089464 10 C 3.815822 2.888199 5.669511 1.409021 2.451657 11 C 2.840377 3.106478 6.372998 2.395640 3.814202 12 C 3.593473 2.915764 6.358917 2.408893 1.444728 13 C 4.997929 2.372162 4.137872 2.423530 2.826771 14 C 3.952887 4.112518 6.391337 2.828939 4.996974 15 C 1.749324 4.155727 7.834281 2.983273 4.293341 16 C 5.234376 1.353667 3.594866 3.737734 3.329872 17 C 6.232721 3.618448 3.615808 2.751113 3.590323 18 C 2.536821 6.254535 9.944081 4.298802 5.637323 19 C 6.553884 2.338602 2.347826 4.869102 4.353927 20 C 7.393608 4.115372 2.358401 4.140040 4.558664 21 C 5.883125 3.513459 5.730620 4.167672 1.340836 22 C 1.712613 6.012887 10.143095 5.040472 5.809294 23 C 7.505145 3.595422 1.342622 4.996793 4.854918 24 C 3.975849 7.622954 11.078374 5.079604 6.602019 25 C 7.016434 5.123362 6.191175 3.987035 2.087476 26 C 4.703067 8.725718 12.393878 6.453960 7.752169 27 C 4.966684 8.026159 10.984064 4.781681 6.661408 28 C 6.077414 9.994023 13.481311 7.369844 8.772862 29 C 6.285433 9.387000 12.191334 5.952894 7.821800 30 C 6.759628 10.293747 13.391891 7.157261 8.806245 31 C 8.184222 11.680062 14.638524 8.381412 10.046124 32 H 2.797603 2.362248 6.091839 3.311030 4.052566 33 H 3.242239 3.883140 7.410638 2.565385 2.075256 34 H 3.291860 2.292285 6.380707 3.357076 2.058577 35 H 4.400517 4.960427 6.932657 2.532607 5.180741 36 H 4.822652 3.920988 5.456841 3.124490 5.120338 37 H 3.893770 4.634254 7.088264 3.854458 5.911101 38 H 5.145386 4.566189 6.341212 0.976629 2.465996 39 H 6.426404 4.495176 4.501588 2.331609 3.834346 40 H 6.972042 2.577403 2.611475 5.841771 5.043428 41 H 8.346332 5.199757 2.600916 4.762149 5.370577 42 H 5.779333 3.089919 5.749503 4.832935 2.128651 43 H 2.449536 6.823816 11.105624 6.073736 6.612066 44 H 7.958360 6.124156 6.627874 4.579333 3.128652 45 H 4.435719 8.713339 12.650858 6.959842 8.009284 46 H 4.892854 7.391503 10.046710 3.844708 5.982259 47 H 6.781241 10.861646 14.483997 8.413446 9.691704 48 H 7.109291 9.854762 12.292123 6.109325 8.119136 6 7 8 9 10 6 N 0.000000 7 N 5.116704 0.000000 8 N 6.984367 2.255391 0.000000 9 N 7.602878 10.706537 12.821995 0.000000 10 C 3.190765 2.945196 4.383149 10.306826 0.000000 11 C 2.483560 4.439177 5.825739 10.025020 1.556593 12 C 3.570504 2.419495 3.596762 10.382314 1.549778 13 C 4.631150 3.311422 4.125862 11.732575 1.531781 14 C 3.005223 5.364990 6.865358 10.069356 2.546719 15 C 1.297474 4.891471 6.463741 8.861484 2.529061 16 C 5.500846 4.151359 4.296515 12.857912 2.570224 17 C 5.440524 3.593375 4.419873 12.084527 2.544857 18 C 1.375802 5.981996 7.792403 6.859217 4.381912 19 C 6.831962 5.041454 4.743805 14.145810 3.860776 20 C 6.782849 4.580475 4.855266 13.433956 3.839955 21 C 6.064293 2.199273 1.324016 12.357631 3.507268 22 C 2.314905 6.420526 7.941756 7.768108 4.752739 23 C 7.360619 5.196313 4.987378 14.383803 4.326907 24 C 2.448902 6.708191 8.676590 5.391752 5.484030 25 C 6.430517 1.323545 1.353598 11.830344 4.039457 26 C 3.734567 7.909647 9.798386 4.832213 6.781312 27 C 2.827896 6.492807 8.628561 4.832617 5.528885 28 C 4.869984 8.771061 10.741669 3.509753 7.876048 29 C 4.211974 7.512650 9.682087 3.509996 6.822410 30 C 5.063344 8.596151 10.691062 2.592113 7.896551 31 C 6.457794 9.730550 11.842819 1.163510 9.212739 32 H 3.327924 4.925534 5.933304 10.929906 2.141557 33 H 2.997612 2.717274 4.209086 9.414898 2.165412 34 H 4.020664 3.298770 3.917594 11.044875 2.202775 35 H 2.763917 5.292083 7.051457 9.268211 2.818843 36 H 4.039335 5.459959 6.747758 11.021147 2.763016 37 H 3.252362 6.374593 7.830246 10.138341 3.497055 38 H 3.751851 1.945956 4.034584 9.613183 1.929704 39 H 5.198587 3.498070 4.754232 11.357359 2.708873 40 H 7.576434 5.866111 5.272437 15.004417 4.724346 41 H 7.518580 5.170383 5.459500 13.820672 4.711523 42 H 6.401497 3.227033 2.154088 12.969781 3.907991 43 H 3.358750 7.255227 8.680925 7.738203 5.765810 44 H 7.142303 2.102559 2.149599 12.017746 4.873548 45 H 4.093562 8.331673 10.072032 5.636211 7.082076 46 H 2.452125 5.723904 7.912924 5.653702 4.736290 47 H 5.836797 9.732999 11.645283 3.490772 8.861709 48 H 4.845857 7.640310 9.859145 3.491152 7.146783 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520618 2.520431 0.000000 14 C 1.529706 3.905532 3.061238 0.000000 15 C 1.502765 2.891423 3.854588 2.489306 0.000000 16 C 3.163349 3.070112 1.395344 3.829149 4.486604 17 C 3.560168 3.635876 1.395892 3.610440 4.890090 18 C 3.665099 4.402436 5.860753 4.277686 2.217204 19 C 4.445792 4.370856 2.449837 4.852781 5.828856 20 C 4.739984 4.792659 2.440238 4.674298 6.151347 21 C 4.803594 2.523930 3.402015 5.991598 5.400354 22 C 3.912913 4.502522 6.153898 4.781223 2.437265 23 C 5.074030 5.063104 2.795262 5.183750 6.521663 24 C 4.924348 5.525584 6.982019 5.317936 3.577941 25 C 5.570331 3.465569 4.006490 6.469829 6.135807 26 C 6.153749 6.678950 8.287903 6.582519 4.722034 27 C 5.200257 5.759638 6.970177 5.366005 4.115492 28 C 7.343938 7.805295 9.382092 7.655194 5.970146 29 C 6.561835 7.031710 8.235566 6.632609 5.501009 30 C 7.521979 7.961793 9.361993 7.679664 6.298332 31 C 8.895172 9.284404 10.655751 8.982796 7.708572 32 H 1.094810 2.806986 2.638085 2.154946 2.114173 33 H 2.845196 1.092486 3.455549 4.187484 2.617658 34 H 2.745168 1.088798 2.861413 4.219310 3.075500 35 H 2.163804 4.186959 3.522871 1.090985 2.739410 36 H 2.169377 4.235526 2.687159 1.093195 3.442137 37 H 2.165124 4.704672 4.008111 1.093092 2.733500 38 H 3.225261 2.418024 2.703451 3.785486 3.728798 39 H 3.744772 3.881867 2.131055 3.612703 4.906665 40 H 5.162127 5.049912 3.426957 5.638071 6.479288 41 H 5.623004 5.705325 3.426531 5.378640 7.006407 42 H 4.968900 2.862433 3.711174 6.238193 5.567143 43 H 4.949699 5.362823 7.152643 5.830874 3.498259 44 H 6.419703 4.448311 4.798596 7.183405 6.978534 45 H 6.339421 6.866750 8.569873 6.882452 4.849056 46 H 4.546363 5.143919 6.109859 4.616535 3.708496 47 H 8.285354 8.717741 10.374421 8.627015 6.868236 48 H 7.027143 7.458762 8.475049 6.968324 6.135132 16 17 18 19 20 16 C 0.000000 17 C 2.374469 0.000000 18 C 6.619893 6.751359 0.000000 19 C 1.385812 2.786101 7.982990 0.000000 20 C 2.761935 1.391979 8.096296 2.428462 0.000000 21 C 3.438567 4.091749 6.838752 4.146463 4.711322 22 C 6.647760 7.242706 1.373351 8.010509 8.523231 23 C 2.370404 2.387682 8.613438 1.388713 1.387858 24 C 7.880204 7.709361 1.467742 9.231735 9.085185 25 C 4.601679 4.082304 7.278804 5.197229 4.730295 26 C 9.106126 9.076322 2.508211 10.472890 10.449124 27 C 8.052270 7.460035 2.478445 9.349536 8.834876 28 C 10.292318 10.056783 3.777481 11.648886 11.439676 29 C 9.368501 8.618712 3.758427 10.645523 9.979248 30 C 10.413185 9.855627 4.267144 11.730699 11.230322 31 C 11.752753 11.064490 5.695721 13.053356 12.426285 32 H 2.755124 3.855760 4.315423 3.988778 4.828915 33 H 4.123279 4.468868 3.611035 5.446876 5.718854 34 H 2.909478 4.161975 4.711121 4.189709 5.156928 35 H 4.552252 3.809400 4.074744 5.573993 4.968664 36 H 3.364195 2.985141 5.339763 4.150785 3.836187 37 H 4.554129 4.615746 4.323919 5.522949 5.571781 38 H 3.982432 2.867148 4.857863 5.029850 4.179536 39 H 3.355018 1.084350 6.523950 3.870398 2.149284 40 H 2.154315 3.869907 8.650962 1.083854 3.414730 41 H 3.846447 2.167054 8.857103 3.404408 1.084605 42 H 3.346457 4.591957 7.107864 3.979583 5.091001 43 H 7.566437 8.278523 2.219590 8.920928 9.547770 44 H 5.482481 4.607351 7.994559 5.957388 5.141718 45 H 9.245524 9.484117 2.740896 10.617665 10.833486 46 H 7.273061 6.486943 2.665748 8.524207 7.850012 47 H 11.233889 11.094100 4.655391 12.600247 12.476339 48 H 9.695635 8.688011 4.628096 10.914145 10.011143 21 22 23 24 25 21 C 0.000000 22 C 6.852423 0.000000 23 C 4.712386 8.834396 0.000000 24 C 7.858179 2.536399 9.744967 0.000000 25 C 2.089669 7.649042 5.230101 7.999047 0.000000 26 C 8.955250 3.030262 11.058795 1.403570 9.169310 27 C 7.979633 3.767974 9.669228 1.403585 7.765571 28 C 10.001784 4.411832 12.147867 2.425103 10.003959 29 C 9.135265 4.951108 10.891752 2.425920 8.729724 30 C 10.085781 5.212634 12.075345 2.799639 9.806719 31 C 11.320918 6.617529 13.334725 4.228243 10.892304 32 H 4.797640 4.233931 4.856207 5.688932 5.924524 33 H 3.247512 3.774477 6.101642 4.628770 3.889731 34 H 2.645941 4.495139 5.140685 5.978851 4.132533 35 H 6.304617 4.871177 5.720307 4.863559 6.452159 36 H 5.962104 5.803317 4.323465 6.375042 6.415445 37 H 6.876200 4.698224 5.948959 5.370783 7.496991 38 H 3.671713 5.579410 5.076635 5.535464 3.130133 39 H 4.556238 7.206070 3.375140 7.309574 4.105972 40 H 4.636184 8.529836 2.164038 9.964783 5.931170 41 H 5.521913 9.389558 2.146657 9.745927 5.206528 42 H 1.080770 6.920429 4.803645 8.245368 3.149578 43 H 7.582576 1.081193 9.807180 2.945820 8.442464 44 H 3.134986 8.478265 5.778649 8.578033 1.081205 45 H 9.135308 2.739162 11.322348 2.164485 9.573902 46 H 7.320607 4.028476 8.747749 2.148059 6.997172 47 H 10.885285 5.077122 13.148262 3.409860 10.946946 48 H 9.436789 5.892622 11.026653 3.411015 8.802146 26 27 28 29 30 26 C 0.000000 27 C 2.417956 0.000000 28 C 1.385744 2.792187 0.000000 29 C 2.793012 1.386315 2.430787 0.000000 30 C 2.411908 2.411221 1.403332 1.402406 0.000000 31 C 3.717284 3.717357 2.451717 2.451646 1.428604 32 H 6.810357 6.134175 8.076431 7.512525 8.386184 33 H 5.730473 4.906714 6.823755 6.145901 7.004920 34 H 7.022573 6.424176 8.242035 7.736973 8.559802 35 H 6.186670 4.660748 7.124568 5.841273 6.979113 36 H 7.660520 6.340274 8.714846 7.574195 8.679914 37 H 6.510056 5.574871 7.606727 6.819054 7.744216 38 H 6.874384 5.161355 7.721075 6.237198 7.446631 39 H 8.703789 6.880795 9.575062 7.945541 9.240926 40 H 11.149433 10.189625 12.374823 11.513644 12.544775 41 H 11.132924 9.363576 12.047742 10.426074 11.729115 42 H 9.277735 8.527374 10.406260 9.740992 10.619435 43 H 2.928033 4.310796 4.259819 5.311941 5.292676 44 H 9.750981 8.194167 10.477339 9.039776 10.154079 45 H 1.085301 3.406871 2.133642 3.878181 3.390411 46 H 3.396408 1.084728 3.876818 2.149308 3.399098 47 H 2.149416 3.877388 1.085230 3.412919 2.159825 48 H 3.878328 2.150616 3.413005 1.085337 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784966 0.000000 33 H 8.319647 3.301850 0.000000 34 H 9.922670 2.578396 1.778513 0.000000 35 H 8.218444 3.061690 4.288093 4.727024 0.000000 36 H 9.954846 2.501476 4.742727 4.520614 1.775692 37 H 9.050171 2.484113 4.905760 4.855763 1.774312 38 H 8.611674 4.033218 2.565784 3.473834 3.486081 39 H 10.380707 4.308787 4.507704 4.621863 3.489746 40 H 13.894415 4.521065 6.126059 4.663026 6.454400 41 H 12.859304 5.806982 6.570293 6.160496 5.525769 42 H 11.902427 4.726351 3.641429 2.544398 6.711499 43 H 6.626739 5.172581 4.589992 5.260554 5.933918 44 H 11.145302 6.857676 4.779619 5.184140 7.047673 45 H 4.583164 6.842683 5.943479 7.046317 6.646104 46 H 4.597879 5.562562 4.407266 5.911226 3.818038 47 H 2.673508 8.957336 7.719379 9.088473 8.140478 48 H 2.673374 8.041343 6.631805 8.262734 6.066659 36 37 38 39 40 36 H 0.000000 37 H 1.774393 0.000000 38 H 3.982546 4.821402 0.000000 39 H 3.131031 4.670135 2.395862 0.000000 40 H 4.963577 6.182426 6.006923 4.954174 0.000000 41 H 4.503453 6.272793 4.732709 2.501302 4.303070 42 H 6.195991 7.015843 4.497092 5.226125 4.232526 43 H 6.849428 5.675501 6.556304 8.260777 9.374949 44 H 7.091591 8.242855 3.648949 4.462915 6.722549 45 H 7.969252 6.711335 7.409803 9.223066 11.206740 46 H 5.513848 4.976045 4.239329 5.852946 9.414983 47 H 9.699631 8.515059 8.757008 10.637585 13.289886 48 H 7.821927 7.239103 6.321410 7.909519 11.838802 41 42 43 44 45 41 H 0.000000 42 H 5.991261 0.000000 43 H 10.432416 7.584794 0.000000 44 H 5.411943 4.166697 9.274199 0.000000 45 H 11.589544 9.337240 2.282260 10.237937 0.000000 46 H 8.334120 7.931080 4.776910 7.397249 4.298741 47 H 13.104983 11.245160 4.716873 11.429492 2.459682 48 H 10.351567 10.131718 6.331690 8.991765 4.963466 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.485036 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865679 0.0628187 0.0601973 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2854686956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2312051526 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000022 -0.000021 -0.000008 Rot= 1.000000 -0.000016 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1537 433. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216049 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000003147 0.000001953 -0.000013011 2 9 -0.000001845 -0.000001025 -0.000003775 3 9 -0.000009580 -0.000000330 0.000001003 4 8 0.000003384 0.000002860 -0.000008904 5 7 0.000001894 0.000002408 0.000011751 6 7 0.000007769 0.000004383 0.000001958 7 7 0.000005883 0.000006411 0.000000895 8 7 0.000003739 -0.000001266 -0.000002770 9 7 -0.000007470 0.000000814 0.000000254 10 6 -0.000008832 -0.000014159 0.000017065 11 6 -0.000000464 0.000012751 -0.000013581 12 6 0.000000927 -0.000003677 -0.000001101 13 6 0.000003042 0.000005853 -0.000016888 14 6 -0.000001256 -0.000003720 0.000000831 15 6 0.000002710 -0.000008393 0.000018764 16 6 -0.000000625 -0.000003470 0.000016860 17 6 0.000005799 0.000001404 0.000006847 18 6 -0.000009428 0.000001048 -0.000007804 19 6 -0.000003077 -0.000000065 -0.000000313 20 6 -0.000012171 -0.000001073 0.000003313 21 6 0.000006192 -0.000010485 0.000002030 22 6 0.000005042 -0.000007195 0.000002143 23 6 0.000017621 0.000004160 0.000000572 24 6 0.000001562 0.000000183 -0.000003865 25 6 -0.000010026 0.000000650 0.000003736 26 6 0.000005248 0.000002353 -0.000005388 27 6 -0.000002157 -0.000000851 -0.000003691 28 6 -0.000007816 -0.000002672 -0.000001098 29 6 0.000001942 -0.000000675 0.000003329 30 6 -0.000000174 0.000002932 -0.000004200 31 6 0.000007808 0.000000332 -0.000008616 32 1 0.000000128 -0.000001433 0.000002459 33 1 -0.000001024 -0.000000115 -0.000001236 34 1 -0.000001365 -0.000002904 0.000000668 35 1 0.000000035 0.000002829 -0.000000741 36 1 -0.000000816 0.000000581 -0.000000790 37 1 -0.000000139 0.000000869 -0.000003030 38 1 -0.000002050 0.000001579 0.000001588 39 1 -0.000000013 0.000001358 0.000001999 40 1 0.000001585 -0.000000775 0.000002946 41 1 -0.000000674 0.000002278 0.000002366 42 1 -0.000000322 0.000003789 0.000005433 43 1 0.000002168 -0.000002029 -0.000002648 44 1 -0.000000905 0.000001578 0.000003954 45 1 0.000001225 -0.000001659 -0.000001563 46 1 -0.000000085 0.000001167 -0.000002015 47 1 0.000001806 -0.000000702 -0.000002317 48 1 -0.000002048 0.000002151 -0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018764 RMS 0.000005534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010842 RMS 0.000002338 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.11D-08 DEPred=-1.05D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00296 0.00372 0.00622 0.00670 Eigenvalues --- 0.01008 0.01025 0.01333 0.01515 0.01726 Eigenvalues --- 0.01766 0.01815 0.01891 0.02008 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02180 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02243 0.02250 0.02262 Eigenvalues --- 0.02421 0.02502 0.02563 0.02593 0.02745 Eigenvalues --- 0.03972 0.04237 0.04937 0.05195 0.05581 Eigenvalues --- 0.05641 0.05684 0.05909 0.06598 0.06690 Eigenvalues --- 0.06959 0.07882 0.08577 0.09215 0.12744 Eigenvalues --- 0.14755 0.15912 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16017 0.16073 0.16206 0.16388 0.16933 Eigenvalues --- 0.17358 0.19130 0.20428 0.22005 0.22383 Eigenvalues --- 0.22722 0.23343 0.23536 0.24044 0.24102 Eigenvalues --- 0.24582 0.24685 0.24878 0.24904 0.25003 Eigenvalues --- 0.25150 0.25372 0.25837 0.25899 0.27338 Eigenvalues --- 0.27491 0.29153 0.29356 0.30115 0.31597 Eigenvalues --- 0.32416 0.33096 0.33733 0.34245 0.34453 Eigenvalues --- 0.34469 0.34555 0.34630 0.34825 0.35318 Eigenvalues --- 0.35343 0.35359 0.35419 0.35458 0.35497 Eigenvalues --- 0.35569 0.35887 0.35902 0.36128 0.36222 Eigenvalues --- 0.36808 0.41120 0.41549 0.41768 0.42336 Eigenvalues --- 0.42858 0.43220 0.44894 0.45372 0.46194 Eigenvalues --- 0.46524 0.47103 0.47375 0.47545 0.47876 Eigenvalues --- 0.48056 0.49039 0.49372 0.51698 0.52212 Eigenvalues --- 0.53231 0.54216 0.55309 0.56366 0.60977 Eigenvalues --- 0.62897 0.65126 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.82772467D-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: 1.88391 -0.88391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031884 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30574 -0.00001 0.00001 -0.00003 -0.00002 3.30572 R2 3.23637 0.00000 -0.00001 0.00001 -0.00000 3.23637 R3 2.55806 -0.00001 0.00000 -0.00001 -0.00001 2.55805 R4 2.53719 0.00001 0.00001 0.00001 0.00002 2.53721 R5 2.66266 0.00001 0.00001 0.00001 0.00002 2.66269 R6 1.84556 0.00000 0.00000 -0.00000 0.00000 1.84556 R7 2.55264 0.00001 -0.00000 0.00001 0.00001 2.55265 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00001 -0.00000 -0.00002 2.53380 R10 2.45187 0.00000 -0.00001 0.00001 -0.00000 2.45187 R11 2.59989 -0.00001 0.00001 -0.00001 -0.00001 2.59988 R12 2.50114 0.00000 -0.00000 0.00000 0.00000 2.50114 R13 2.50203 0.00000 0.00000 0.00001 0.00001 2.50204 R14 2.55793 -0.00001 -0.00000 -0.00001 -0.00001 2.55792 R15 2.19871 -0.00001 -0.00000 -0.00000 -0.00001 2.19871 R16 2.94153 -0.00001 0.00000 -0.00002 -0.00002 2.94152 R17 2.92866 -0.00000 -0.00002 -0.00000 -0.00002 2.92864 R18 2.89465 -0.00000 -0.00002 -0.00001 -0.00002 2.89462 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00001 2.89072 R20 2.83981 0.00000 0.00000 0.00001 0.00001 2.83982 R21 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 R22 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63682 0.00001 -0.00001 0.00002 0.00000 2.63682 R25 2.63785 -0.00001 -0.00000 -0.00001 -0.00001 2.63784 R26 2.06166 0.00000 -0.00000 0.00000 0.00000 2.06166 R27 2.06584 0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06565 R29 2.61880 -0.00000 0.00001 -0.00000 0.00001 2.61881 R30 2.63046 0.00000 0.00000 0.00001 0.00001 2.63047 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04913 R32 2.59526 0.00000 -0.00000 0.00001 0.00001 2.59526 R33 2.77363 0.00000 -0.00001 0.00001 -0.00000 2.77363 R34 2.62429 0.00000 -0.00001 0.00000 -0.00001 2.62428 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62267 -0.00001 0.00000 -0.00001 -0.00001 2.62267 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65236 0.00000 -0.00000 0.00000 0.00000 2.65236 R41 2.65239 0.00000 -0.00001 0.00000 -0.00001 2.65238 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61868 -0.00000 -0.00000 -0.00001 -0.00001 2.61867 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05093 R45 2.61976 -0.00000 0.00001 -0.00000 0.00001 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65191 0.00000 -0.00001 0.00000 -0.00000 2.65191 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65016 -0.00000 -0.00001 -0.00000 -0.00001 2.65016 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00001 -0.00000 0.00001 2.69968 A1 1.56196 0.00000 -0.00000 0.00000 0.00000 1.56197 A2 1.85989 -0.00000 0.00002 -0.00001 0.00000 1.85990 A3 2.09159 0.00000 -0.00002 0.00001 -0.00001 2.09158 A4 1.91263 -0.00000 0.00001 -0.00001 -0.00000 1.91263 A5 2.26718 -0.00000 0.00001 -0.00001 0.00000 2.26718 A6 1.95547 0.00000 0.00001 -0.00000 0.00001 1.95548 A7 1.79103 -0.00000 -0.00001 0.00001 0.00000 1.79103 A8 1.79058 0.00000 -0.00001 0.00001 0.00000 1.79059 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90089 0.00000 0.00002 -0.00001 0.00001 1.90090 A11 1.93604 -0.00000 -0.00000 -0.00004 -0.00004 1.93600 A12 1.92268 -0.00000 -0.00003 0.00002 -0.00001 1.92267 A13 1.90943 0.00000 -0.00001 0.00003 0.00002 1.90945 A14 1.91551 0.00000 -0.00000 0.00001 0.00000 1.91551 A15 1.94095 -0.00000 -0.00000 0.00000 -0.00000 1.94095 A16 1.94609 0.00000 0.00001 0.00002 0.00003 1.94612 A17 1.85775 -0.00000 -0.00002 0.00001 -0.00001 1.85774 A18 1.92586 -0.00000 0.00001 -0.00001 -0.00000 1.92586 A19 1.90705 0.00000 0.00001 -0.00000 0.00000 1.90706 A20 1.88368 -0.00000 -0.00000 -0.00001 -0.00002 1.88366 A21 1.91749 0.00000 0.00000 -0.00001 -0.00001 1.91748 A22 1.90181 -0.00000 -0.00000 -0.00001 -0.00001 1.90180 A23 1.88256 0.00000 -0.00000 0.00001 0.00001 1.88257 A24 1.89967 0.00000 -0.00000 0.00000 -0.00000 1.89967 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00001 1.95499 A26 1.90667 0.00000 0.00001 0.00001 0.00002 1.90669 A27 2.14245 -0.00000 -0.00001 0.00000 -0.00001 2.14244 A28 2.10611 -0.00000 0.00001 -0.00001 -0.00000 2.10611 A29 2.03458 0.00000 0.00000 0.00001 0.00001 2.03459 A30 1.92312 -0.00000 -0.00002 -0.00001 -0.00002 1.92310 A31 1.92854 0.00000 0.00001 -0.00000 0.00001 1.92855 A32 1.92277 0.00000 0.00002 0.00000 0.00002 1.92279 A33 1.89850 0.00000 -0.00001 0.00000 -0.00000 1.89849 A34 1.89646 0.00000 -0.00000 0.00000 -0.00000 1.89646 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89377 A36 1.98366 0.00000 -0.00000 0.00001 0.00000 1.98366 A37 2.12106 0.00000 -0.00001 0.00001 -0.00000 2.12106 A38 2.17841 -0.00001 0.00002 -0.00002 0.00000 2.17842 A39 2.08188 0.00000 -0.00001 0.00002 0.00001 2.08189 A40 2.04589 0.00000 0.00001 -0.00001 0.00000 2.04589 A41 2.15539 -0.00000 0.00000 -0.00001 -0.00001 2.15538 A42 2.13213 -0.00000 -0.00001 -0.00000 -0.00001 2.13213 A43 2.05794 -0.00000 0.00000 -0.00000 0.00000 2.05794 A44 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A45 2.00212 -0.00000 -0.00001 0.00000 -0.00001 2.00211 A46 2.07469 -0.00000 -0.00001 -0.00000 -0.00002 2.07468 A47 2.20629 0.00000 0.00002 0.00000 0.00003 2.20632 A48 2.04858 -0.00000 -0.00001 0.00000 -0.00001 2.04858 A49 2.11133 -0.00000 -0.00001 -0.00000 -0.00002 2.11131 A50 2.12327 0.00000 0.00002 0.00000 0.00002 2.12329 A51 2.06635 -0.00000 0.00000 -0.00001 -0.00001 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09453 0.00000 0.00000 0.00001 0.00001 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 0.00000 1.92673 A55 2.14131 0.00000 0.00000 0.00002 0.00002 2.14133 A56 2.21511 -0.00000 -0.00000 -0.00002 -0.00002 2.21509 A57 1.92155 -0.00000 0.00001 -0.00001 -0.00000 1.92155 A58 2.10897 0.00000 -0.00001 0.00000 -0.00000 2.10896 A59 2.25261 0.00000 0.00000 0.00000 0.00000 2.25261 A60 2.06876 -0.00000 0.00000 -0.00001 -0.00000 2.06876 A61 2.08509 -0.00000 -0.00001 -0.00000 -0.00001 2.08508 A62 2.12933 0.00000 0.00000 0.00001 0.00001 2.12934 A63 2.12459 0.00000 0.00001 0.00000 0.00001 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 0.00000 2.08274 A65 2.07586 -0.00000 -0.00001 -0.00000 -0.00001 2.07585 A66 2.00359 -0.00000 0.00001 -0.00001 -0.00000 2.00359 A67 2.12245 0.00000 0.00001 0.00000 0.00001 2.12246 A68 2.15712 0.00000 -0.00002 0.00001 -0.00001 2.15711 A69 2.10806 0.00000 0.00001 0.00000 0.00001 2.10806 A70 2.09964 -0.00000 0.00001 0.00000 0.00001 2.09964 A71 2.07542 -0.00000 -0.00001 -0.00000 -0.00001 2.07541 A72 2.10850 -0.00000 0.00001 -0.00000 0.00001 2.10851 A73 2.07365 0.00000 0.00000 0.00001 0.00001 2.07365 A74 2.10103 -0.00000 -0.00001 -0.00000 -0.00001 2.10102 A75 2.08936 0.00000 0.00001 0.00000 0.00001 2.08937 A76 2.10137 -0.00000 -0.00001 -0.00000 -0.00001 2.10136 A77 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A78 2.08882 0.00000 0.00000 0.00000 0.00001 2.08883 A79 2.10236 -0.00000 -0.00000 -0.00001 -0.00001 2.10235 A80 2.09200 -0.00000 -0.00000 0.00000 0.00000 2.09200 A81 2.09575 -0.00000 -0.00001 -0.00000 -0.00002 2.09573 A82 2.09320 0.00000 0.00001 0.00000 0.00001 2.09322 A83 2.09423 -0.00000 0.00001 -0.00000 0.00000 2.09424 A84 3.14155 0.00000 -0.00004 0.00001 -0.00002 3.14153 A85 3.14130 -0.00000 0.00031 -0.00036 -0.00006 3.14124 D1 0.00519 -0.00000 0.00003 -0.00010 -0.00008 0.00511 D2 -3.12614 -0.00000 -0.00001 -0.00007 -0.00007 -3.12621 D3 -0.00443 0.00000 -0.00001 0.00011 0.00010 -0.00433 D4 3.12603 0.00000 0.00001 0.00004 0.00005 3.12608 D5 -2.85270 0.00000 0.00014 -0.00002 0.00011 -2.85259 D6 -0.76816 -0.00000 0.00013 -0.00001 0.00012 -0.76804 D7 1.34185 -0.00000 0.00013 -0.00003 0.00010 1.34195 D8 3.00635 -0.00000 0.00005 -0.00018 -0.00012 3.00622 D9 0.01324 -0.00000 0.00008 -0.00013 -0.00006 0.01318 D10 -1.01195 0.00000 -0.00008 0.00005 -0.00003 -1.01198 D11 1.06781 0.00000 -0.00008 0.00004 -0.00004 1.06777 D12 3.13576 0.00000 -0.00007 0.00005 -0.00002 3.13574 D13 1.94694 -0.00000 -0.00011 -0.00000 -0.00011 1.94683 D14 -2.25648 -0.00000 -0.00011 -0.00001 -0.00012 -2.25660 D15 -0.18854 -0.00000 -0.00010 0.00000 -0.00010 -0.18864 D16 -0.02050 0.00000 -0.00008 0.00012 0.00004 -0.02046 D17 3.12952 0.00000 -0.00005 0.00008 0.00003 3.12955 D18 -2.99402 0.00000 -0.00005 0.00017 0.00011 -2.99390 D19 0.15599 0.00000 -0.00002 0.00012 0.00011 0.15610 D20 -0.00437 0.00000 -0.00004 0.00007 0.00003 -0.00434 D21 3.12657 0.00000 0.00000 0.00003 0.00003 3.12659 D22 0.00084 0.00000 0.00002 0.00002 0.00005 0.00089 D23 -3.12765 -0.00000 0.00001 -0.00001 -0.00001 -3.12766 D24 -0.00209 0.00000 -0.00005 0.00011 0.00006 -0.00202 D25 3.13244 0.00000 -0.00002 0.00002 0.00000 3.13244 D26 0.01774 -0.00000 0.00005 -0.00005 0.00000 0.01774 D27 -3.13272 -0.00000 0.00001 -0.00000 0.00001 -3.13271 D28 -0.00966 -0.00000 0.00000 -0.00004 -0.00004 -0.00971 D29 3.13915 0.00000 -0.00002 0.00005 0.00002 3.13917 D30 -0.93561 0.00000 -0.00003 0.00010 0.00007 -0.93554 D31 1.22196 0.00000 -0.00002 0.00010 0.00008 1.22205 D32 -3.01109 0.00000 -0.00003 0.00010 0.00007 -3.01102 D33 -3.00623 0.00000 -0.00006 0.00011 0.00005 -3.00618 D34 -0.84865 0.00000 -0.00004 0.00011 0.00007 -0.84859 D35 1.20148 0.00000 -0.00005 0.00011 0.00005 1.20154 D36 1.16985 -0.00000 -0.00003 0.00007 0.00004 1.16989 D37 -2.95577 -0.00000 -0.00001 0.00007 0.00006 -2.95571 D38 -0.90563 -0.00000 -0.00002 0.00007 0.00004 -0.90559 D39 1.23684 -0.00000 -0.00005 -0.00001 -0.00006 1.23678 D40 -0.84424 -0.00000 -0.00005 0.00000 -0.00004 -0.84428 D41 -2.95442 -0.00000 -0.00005 -0.00001 -0.00006 -2.95448 D42 -2.98917 -0.00000 -0.00002 -0.00002 -0.00004 -2.98921 D43 1.21293 -0.00000 -0.00002 -0.00000 -0.00002 1.21292 D44 -0.89725 -0.00000 -0.00002 -0.00001 -0.00004 -0.89729 D45 -0.88571 0.00000 -0.00005 0.00004 -0.00002 -0.88573 D46 -2.96679 0.00000 -0.00005 0.00005 -0.00000 -2.96679 D47 1.20621 0.00000 -0.00006 0.00004 -0.00002 1.20619 D48 -3.05635 0.00000 -0.00003 0.00003 -0.00000 -3.05635 D49 0.07416 -0.00000 -0.00001 0.00000 -0.00001 0.07415 D50 1.15648 0.00000 -0.00005 0.00004 -0.00001 1.15647 D51 -1.99620 0.00000 -0.00004 0.00002 -0.00002 -1.99622 D52 -0.95499 -0.00000 -0.00001 -0.00001 -0.00001 -0.95500 D53 2.17551 -0.00000 0.00001 -0.00003 -0.00002 2.17550 D54 1.11583 0.00000 -0.00001 -0.00003 -0.00003 1.11580 D55 -0.98268 0.00000 0.00000 -0.00003 -0.00002 -0.98270 D56 -3.07507 0.00000 -0.00001 -0.00003 -0.00004 -3.07511 D57 -1.05323 -0.00000 -0.00002 -0.00004 -0.00007 -1.05330 D58 3.13145 -0.00000 -0.00001 -0.00004 -0.00005 3.13139 D59 1.03905 -0.00000 -0.00003 -0.00004 -0.00007 1.03898 D60 -3.12167 0.00000 -0.00003 -0.00002 -0.00004 -3.12171 D61 1.06301 0.00000 -0.00001 -0.00002 -0.00003 1.06298 D62 -1.02939 0.00000 -0.00003 -0.00002 -0.00005 -1.02943 D63 1.87922 0.00000 0.00030 0.00001 0.00031 1.87954 D64 -1.25092 0.00000 0.00026 0.00006 0.00032 -1.25060 D65 -2.23786 0.00000 0.00031 0.00002 0.00033 -2.23753 D66 0.91519 0.00000 0.00027 0.00006 0.00034 0.91552 D67 -0.15519 0.00000 0.00032 0.00000 0.00032 -0.15487 D68 2.99786 0.00000 0.00028 0.00005 0.00033 2.99819 D69 -0.00708 -0.00000 0.00001 -0.00002 -0.00001 -0.00709 D70 3.12645 -0.00000 0.00002 -0.00001 0.00000 3.12645 D71 -3.13801 -0.00000 -0.00000 0.00000 -0.00000 -3.13801 D72 -0.00449 -0.00000 0.00000 0.00001 0.00001 -0.00448 D73 -3.12867 0.00000 -0.00002 0.00002 0.00000 -3.12867 D74 0.01952 0.00000 -0.00003 0.00003 -0.00000 0.01951 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 0.00000 -0.00001 0.00000 -0.00001 -3.13251 D77 3.13663 0.00000 0.00000 -0.00000 0.00000 3.13663 D78 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D79 0.00295 -0.00000 0.00000 -0.00001 -0.00001 0.00294 D80 -3.13626 -0.00000 0.00000 -0.00001 -0.00001 -3.13627 D81 0.00085 -0.00000 0.00000 -0.00001 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00001 -0.00001 0.00000 3.13572 D84 -0.00600 -0.00000 0.00001 -0.00001 0.00000 -0.00600 D85 0.00307 -0.00000 -0.00000 -0.00010 -0.00010 0.00296 D86 -3.12622 -0.00000 -0.00003 -0.00002 -0.00005 -3.12627 D87 3.13040 -0.00000 0.00002 -0.00006 -0.00004 3.13036 D88 0.00112 0.00000 -0.00001 0.00002 0.00001 0.00113 D89 -2.96596 -0.00000 -0.00038 -0.00008 -0.00046 -2.96642 D90 0.17770 -0.00000 -0.00036 -0.00010 -0.00046 0.17724 D91 0.19042 -0.00000 -0.00040 -0.00013 -0.00052 0.18990 D92 -2.94910 -0.00000 -0.00038 -0.00014 -0.00052 -2.94962 D93 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D96 3.13991 0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 -0.00000 0.00001 0.00000 -0.00253 D99 -0.00243 0.00000 0.00001 -0.00000 0.00001 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00001 3.13918 D101 -3.13157 -0.00000 -0.00001 -0.00001 -0.00002 -3.13159 D102 0.02277 -0.00000 -0.00003 -0.00001 -0.00005 0.02272 D103 0.00796 -0.00000 -0.00003 0.00000 -0.00002 0.00794 D104 -3.12089 -0.00000 -0.00005 0.00000 -0.00005 -3.12094 D105 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D106 -0.00469 0.00000 0.00000 0.00001 0.00001 -0.00467 D107 -0.00628 -0.00000 0.00002 -0.00001 0.00002 -0.00627 D108 3.13892 0.00000 0.00002 -0.00001 0.00002 3.13893 D109 -0.00430 0.00000 0.00002 -0.00001 0.00001 -0.00429 D110 -3.13957 -0.00000 -0.00001 -0.00000 -0.00001 -3.13958 D111 3.12473 0.00000 0.00004 -0.00000 0.00004 3.12477 D112 -0.01055 0.00000 0.00002 0.00000 0.00002 -0.01053 D113 0.00098 0.00000 -0.00001 0.00001 -0.00000 0.00097 D114 -3.13836 0.00000 -0.00000 0.00000 -0.00000 -3.13836 D115 3.13890 0.00000 -0.00001 0.00001 -0.00000 3.13890 D116 -0.00043 0.00000 -0.00000 -0.00000 -0.00001 -0.00044 D117 -0.00114 -0.00000 -0.00000 0.00001 0.00000 -0.00114 D118 -3.13996 0.00000 -0.00002 0.00002 -0.00000 -3.13996 D119 3.13417 0.00000 0.00002 0.00000 0.00002 3.13419 D120 -0.00465 0.00000 0.00000 0.00001 0.00002 -0.00463 D121 0.00279 -0.00000 0.00000 -0.00001 -0.00001 0.00278 D122 -3.14158 -0.00000 0.00002 -0.00002 -0.00000 -3.14158 D123 -3.14104 -0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D124 -0.00223 -0.00000 0.00001 -0.00001 -0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001895 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-5.814333D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761096 -1.634427 2.627031 2 9 0 -3.562377 -1.014967 1.752472 3 9 0 -6.953999 -0.905882 -1.479234 4 8 0 -0.769959 0.274268 -1.204734 5 7 0 -2.137344 1.986080 0.763101 6 7 0 1.555938 -1.069042 0.257761 7 7 0 -1.854244 2.696321 -0.350490 8 7 0 -3.724712 3.486408 0.631283 9 7 0 8.612455 0.930749 -1.744743 10 6 0 -1.497564 -0.216647 -0.102478 11 6 0 -0.873359 -1.583249 0.304612 12 6 0 -1.380444 0.793587 1.066922 13 6 0 -2.971723 -0.418720 -0.466261 14 6 0 -0.802413 -2.536834 -0.889387 15 6 0 0.488918 -1.406935 0.914061 16 6 0 -3.934275 -0.801814 0.468470 17 6 0 -3.417942 -0.209813 -1.772303 18 6 0 2.655386 -0.964832 1.078233 19 6 0 -5.274571 -0.972127 0.160104 20 6 0 -4.752630 -0.369628 -2.133803 21 6 0 -3.259136 2.459176 1.324870 22 6 0 2.411191 -1.234671 2.402490 23 6 0 -5.660669 -0.748384 -1.154952 24 6 0 3.942420 -0.572193 0.492025 25 6 0 -2.834954 3.584496 -0.384062 26 6 0 5.139187 -0.646491 1.221572 27 6 0 3.981776 -0.107321 -0.831752 28 6 0 6.341925 -0.259492 0.652424 29 6 0 5.179161 0.280837 -1.412684 30 6 0 6.366891 0.207753 -0.670600 31 6 0 7.604509 0.606063 -1.262692 32 1 0 -1.531715 -2.009317 1.068583 33 1 0 -0.329716 1.063319 1.196287 34 1 0 -1.763275 0.383733 2.000167 35 1 0 -0.133458 -2.135798 -1.652224 36 1 0 -1.794014 -2.675021 -1.328378 37 1 0 -0.425005 -3.512030 -0.570943 38 1 0 -0.984548 1.224111 -1.279269 39 1 0 -2.686420 0.080201 -2.518348 40 1 0 -5.988792 -1.266289 0.920428 41 1 0 -5.089288 -0.205511 -3.151689 42 1 0 -3.685005 2.036356 2.223717 43 1 0 3.094427 -1.210246 3.240089 44 1 0 -2.899690 4.327876 -1.166495 45 1 0 5.137131 -1.020715 2.240314 46 1 0 3.056033 -0.053095 -1.394512 47 1 0 7.263851 -0.321288 1.221600 48 1 0 5.202542 0.642262 -2.435807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454324 0.000000 3 F 8.770113 4.686034 0.000000 4 O 4.546391 4.266708 6.301624 0.000000 5 N 4.998325 3.466389 6.049105 2.944897 0.000000 6 N 2.562201 5.332376 8.686932 3.058295 4.819696 7 N 5.870349 4.594978 6.344874 2.787785 1.350804 8 N 7.094253 4.641745 5.845920 4.734910 2.188173 9 N 9.345393 12.815727 15.676677 9.420841 11.088786 10 C 3.816001 2.888184 5.669496 1.409034 2.451643 11 C 2.840368 3.106455 6.372999 2.395660 3.814181 12 C 3.593798 2.915764 6.358900 2.408902 1.444729 13 C 4.998033 2.372163 4.137870 2.423498 2.826762 14 C 3.952733 4.112530 6.391396 2.828921 4.996950 15 C 1.749314 4.155666 7.834279 2.983372 4.293319 16 C 5.234418 1.353663 3.594873 3.737708 3.329883 17 C 6.232818 3.618449 3.615813 2.751051 3.590286 18 C 2.536822 6.254414 9.944063 4.298871 5.637149 19 C 6.553902 2.338605 2.347828 4.869067 4.353939 20 C 7.393674 4.115373 2.358401 4.139981 4.558633 21 C 5.883491 3.513470 5.730500 4.167580 1.340828 22 C 1.712612 6.012846 10.143110 5.040702 5.809475 23 C 7.505167 3.595415 1.342634 4.996733 4.854899 24 C 3.975855 7.622779 11.078320 5.079567 6.601650 25 C 7.016795 5.123376 6.191076 3.986894 2.087482 26 C 4.703086 8.725529 12.393820 6.453895 7.751679 27 C 4.966691 8.025975 10.983993 4.781601 6.661045 28 C 6.077432 9.993801 13.481223 7.369724 8.772277 29 C 6.285446 9.386789 12.191238 5.952756 7.821326 30 C 6.759655 10.293526 13.391795 7.157118 8.805677 31 C 8.184256 11.679825 14.638410 8.381239 10.045496 32 H 2.797549 2.362208 6.091806 3.311043 4.052567 33 H 3.242642 3.883132 7.410620 2.565408 2.075249 34 H 3.292169 2.292266 6.380670 3.357090 2.058585 35 H 4.400412 4.960413 6.932705 2.532547 5.180659 36 H 4.822518 3.921035 5.456928 3.124465 5.120354 37 H 3.893491 4.634295 7.088355 3.854444 5.911091 38 H 5.145648 4.566194 6.341230 0.976630 2.465930 39 H 6.426526 4.495175 4.501594 2.331538 3.834289 40 H 6.972016 2.577392 2.611493 5.841734 5.043442 41 H 8.346400 5.199756 2.600917 4.762082 5.370533 42 H 5.779716 3.089933 5.749342 4.832880 2.128656 43 H 2.449531 6.823795 11.105652 6.074019 6.612366 44 H 7.958721 6.124173 6.627778 4.579187 3.128662 45 H 4.435750 8.713178 12.650836 6.959817 8.008806 46 H 4.892868 7.391350 10.046650 3.844658 5.982031 47 H 6.781253 10.861410 14.483905 8.413316 9.691060 48 H 7.109296 9.854537 12.292001 6.109151 8.118670 6 7 8 9 10 6 N 0.000000 7 N 5.116372 0.000000 8 N 6.984047 2.255387 0.000000 9 N 7.602869 10.705744 12.821177 0.000000 10 C 3.190646 2.945184 4.383060 10.306601 0.000000 11 C 2.483563 4.439145 5.825663 10.025004 1.556584 12 C 3.570220 2.419491 3.596757 10.381826 1.549770 13 C 4.631073 3.311441 4.125727 11.732380 1.531769 14 C 3.005358 5.364948 6.865254 10.069533 2.546709 15 C 1.297472 4.891441 6.463702 8.861481 2.529080 16 C 5.500749 4.151405 4.296425 12.857702 2.570207 17 C 5.440488 3.593371 4.419659 12.084373 2.544840 18 C 1.375798 5.981809 7.792237 6.859234 4.381877 19 C 6.831894 5.041512 4.743691 14.145630 3.860761 20 C 6.782830 4.580490 4.855031 13.433831 3.839940 21 C 6.063990 2.199270 1.324021 12.356912 3.507205 22 C 2.314898 6.420711 7.941982 7.768156 4.752852 23 C 7.360570 5.196347 4.987187 14.383650 4.326880 24 C 2.448885 6.707781 8.676207 5.391770 5.483911 25 C 6.430186 1.323547 1.353594 11.829497 4.039381 26 C 3.734589 7.909098 9.797857 4.832215 6.781175 27 C 2.827833 6.492391 8.628170 4.832631 5.528739 28 C 4.869991 8.770396 10.741015 3.509756 7.875868 29 C 4.211924 7.512097 9.681551 3.510008 6.822227 30 C 5.063332 8.595492 10.690413 2.592116 7.896361 31 C 6.457784 9.729815 11.842078 1.163507 9.212529 32 H 3.327934 4.925527 5.933251 10.929911 2.141545 33 H 2.997246 2.717241 4.209109 9.414332 2.165404 34 H 4.020412 3.298776 3.917610 11.044426 2.202766 35 H 2.764067 5.291973 7.051291 9.268401 2.818800 36 H 4.039453 5.459964 6.747672 11.021321 2.763026 37 H 3.252549 6.374555 7.830170 10.138627 3.497055 38 H 3.751677 1.945868 4.034439 9.612762 1.929716 39 H 5.198571 3.498030 4.753996 11.357221 2.708861 40 H 7.576344 5.866174 5.272362 15.004217 4.724322 41 H 7.518581 5.170382 5.459231 13.820577 4.711506 42 H 6.401247 3.227038 2.154083 12.969138 3.907954 43 H 3.358745 7.255539 8.681306 7.738284 5.765966 44 H 7.141978 2.102569 2.149590 12.016835 4.873477 45 H 4.093629 8.331143 10.071515 5.636201 7.081976 46 H 2.452028 5.723643 7.912676 5.653709 4.736174 47 H 5.836814 9.732270 11.644550 3.490776 8.861519 48 H 4.845782 7.639761 9.858605 3.491174 7.146578 11 12 13 14 15 11 C 0.000000 12 C 2.547077 0.000000 13 C 2.520616 2.520418 0.000000 14 C 1.529703 3.905505 3.061266 0.000000 15 C 1.502769 2.891397 3.854594 2.489304 0.000000 16 C 3.163336 3.070098 1.395346 3.829182 4.486575 17 C 3.560169 3.635850 1.395887 3.610479 4.890113 18 C 3.665102 4.402282 5.860721 4.277744 2.217203 19 C 4.445786 4.370845 2.449837 4.852827 5.828834 20 C 4.739988 4.792634 2.440233 4.674352 6.151366 21 C 4.803546 2.523926 3.401918 5.991539 5.400322 22 C 3.912911 4.502674 6.153964 4.781144 2.437259 23 C 5.074018 5.063075 2.795247 5.183795 6.521650 24 C 4.924336 5.525283 6.981922 5.318041 3.577931 25 C 5.570253 3.465563 4.006395 6.469719 6.135767 26 C 6.153783 6.678573 8.287793 6.582716 4.722059 27 C 5.200194 5.759341 6.970057 5.366034 4.115449 28 C 7.343952 7.804856 9.381943 7.655393 5.970157 29 C 6.561777 7.031342 8.235411 6.632672 5.500972 30 C 7.521964 7.961368 9.361833 7.679814 6.298328 31 C 8.895155 9.283947 10.655570 8.982956 7.708570 32 H 1.094814 2.806984 2.638061 2.154949 2.114166 33 H 2.845163 1.092484 3.455533 4.187431 2.617625 34 H 2.745156 1.088800 2.861388 4.219300 3.075466 35 H 2.163786 4.186887 3.522870 1.090986 2.739418 36 H 2.169384 4.235533 2.687217 1.093198 3.442144 37 H 2.165137 4.704659 4.008154 1.093093 2.733482 38 H 3.225261 2.417995 2.703468 3.785484 3.728834 39 H 3.744777 3.881837 2.131052 3.612737 4.906708 40 H 5.162107 5.049893 3.426950 5.638107 6.479240 41 H 5.623009 5.705295 3.426524 5.378697 7.006435 42 H 4.968889 2.862454 3.711085 6.238174 5.567143 43 H 4.949695 5.363065 7.152741 5.830760 3.498252 44 H 6.419624 4.448310 4.798509 7.183286 6.978498 45 H 6.339510 6.866392 8.569799 6.882720 4.849124 46 H 4.546264 5.143721 6.109761 4.616462 3.708433 47 H 8.285385 8.717265 10.374263 8.627255 6.868255 48 H 7.027046 7.458400 8.474869 6.968325 6.135070 16 17 18 19 20 16 C 0.000000 17 C 2.374474 0.000000 18 C 6.619820 6.751364 0.000000 19 C 1.385817 2.786107 7.982933 0.000000 20 C 2.761940 1.391982 8.096304 2.428464 0.000000 21 C 3.438501 4.091602 6.838583 4.146384 4.711165 22 C 6.647762 7.242791 1.373354 8.010503 8.523297 23 C 2.370399 2.387678 8.613404 1.388707 1.387855 24 C 7.880077 7.709308 1.467741 9.231633 9.085147 25 C 4.601634 4.082140 7.278635 5.197178 4.730134 26 C 9.105987 9.076256 2.508218 10.472779 10.449078 27 C 8.052128 7.459957 2.478443 9.349418 8.834816 28 C 10.292145 10.056678 3.777485 11.648742 11.439595 29 C 9.368329 8.618598 3.758430 10.645378 9.979157 30 C 10.413007 9.855509 4.267158 11.730550 11.230230 31 C 11.752557 11.064347 5.695741 13.053189 12.426170 32 H 2.755085 3.855736 4.315420 3.988742 4.828887 33 H 4.123262 4.468840 3.610839 5.446862 5.718829 34 H 2.909443 4.161940 4.710961 4.189676 5.156889 35 H 4.552259 3.809418 4.074826 5.574020 4.968704 36 H 3.364266 2.985207 5.339820 4.150867 3.836268 37 H 4.554189 4.615797 4.323981 5.523027 5.571854 38 H 3.982443 2.867163 4.857819 5.029865 4.179553 39 H 3.355023 1.084350 6.523985 3.870404 2.149289 40 H 2.154309 3.869912 8.650872 1.083853 3.414737 41 H 3.846450 2.167054 8.857132 3.404409 1.084603 42 H 3.346376 4.591816 7.107729 3.979471 5.090831 43 H 7.566461 8.278640 2.219596 8.920937 9.547861 44 H 5.482444 4.607191 7.994400 5.957344 5.141557 45 H 9.245418 9.484088 2.740915 10.617588 10.833475 46 H 7.272942 6.486882 2.665755 8.524108 7.849966 47 H 11.233706 11.093988 4.655390 12.600095 12.476252 48 H 9.695443 8.687866 4.628092 10.913977 10.011023 21 22 23 24 25 21 C 0.000000 22 C 6.852618 0.000000 23 C 4.712253 8.834410 0.000000 24 C 7.857814 2.536418 9.744891 0.000000 25 C 2.089671 7.649267 5.229989 7.998650 0.000000 26 C 8.954756 3.030261 11.058713 1.403570 9.168764 27 C 7.979269 3.768020 9.669134 1.403581 7.765163 28 C 10.001185 4.411844 12.147752 2.425105 10.003283 29 C 9.134780 4.951158 10.891631 2.425922 8.729162 30 C 10.085196 5.212679 12.075222 2.799655 9.806041 31 C 11.320260 6.617583 13.334582 4.228264 10.891532 32 H 4.797613 4.233898 4.856163 5.688928 5.924471 33 H 3.247530 3.774685 6.101611 4.628394 3.889738 34 H 2.645956 4.495250 5.140637 5.978566 4.132545 35 H 6.304501 4.871137 5.720337 4.863687 6.451983 36 H 5.962071 5.803252 4.323543 6.375141 6.415360 37 H 6.876170 4.698051 5.949032 5.370935 7.496898 38 H 3.671604 5.579606 5.076642 5.535270 3.129987 39 H 4.556079 7.206190 3.375138 7.309548 4.105768 40 H 4.636129 8.529785 2.164046 9.964652 5.931148 41 H 5.521738 9.389636 2.146658 9.745915 5.206336 42 H 1.080771 6.920634 4.803482 8.245053 3.149577 43 H 7.582906 1.081193 9.807212 2.945855 8.442842 44 H 3.134987 8.478505 5.778543 8.577636 1.081206 45 H 9.134822 2.739129 11.322300 2.164491 9.573373 46 H 7.320376 4.028544 8.747669 2.148061 6.996915 47 H 10.884617 5.077113 13.148142 3.409859 10.946195 48 H 9.436306 5.892677 11.026507 3.411013 8.801577 26 27 28 29 30 26 C 0.000000 27 C 2.417942 0.000000 28 C 1.385741 2.792175 0.000000 29 C 2.792998 1.386318 2.430771 0.000000 30 C 2.411909 2.411227 1.403330 1.402402 0.000000 31 C 3.717294 3.717368 2.451729 2.451650 1.428609 32 H 6.810406 6.134121 8.076465 7.512479 8.386187 33 H 5.730007 4.906353 6.823225 6.145464 7.004412 34 H 7.022219 6.423902 8.241628 7.736637 8.559414 35 H 6.186883 4.660798 7.124782 5.841354 6.979280 36 H 7.660708 6.340305 8.715037 7.574257 8.680059 37 H 6.510350 5.574924 7.607034 6.819167 7.744454 38 H 6.874118 5.161139 7.720734 6.236896 7.446282 39 H 8.703747 6.880742 9.574978 7.945446 9.240826 40 H 11.149294 10.189484 12.374654 11.513478 12.544603 41 H 11.132905 9.363544 12.047690 10.426012 11.729050 42 H 9.277301 8.527061 10.405729 9.740569 10.618920 43 H 2.928015 4.310884 4.259834 5.312037 5.292752 44 H 9.750422 8.193754 10.476634 9.039190 10.153366 45 H 1.085303 3.406865 2.133632 3.878169 3.390408 46 H 3.396401 1.084729 3.876807 2.149305 3.399098 47 H 2.149408 3.877377 1.085232 3.412908 2.159825 48 H 3.878314 2.150613 3.412994 1.085337 2.158810 31 32 33 34 35 31 C 0.000000 32 H 9.784971 0.000000 33 H 8.319110 3.301848 0.000000 34 H 9.922251 2.578402 1.778525 0.000000 35 H 8.218618 3.061684 4.287992 4.726976 0.000000 36 H 9.955002 2.501476 4.742709 4.520634 1.775692 37 H 9.050431 2.484150 4.905711 4.855775 1.774312 38 H 8.611282 4.033219 2.565744 3.473810 3.486034 39 H 10.380579 4.308771 4.507671 4.621830 3.489761 40 H 13.894228 4.521015 6.126036 4.662982 6.454419 41 H 12.859217 5.806956 6.570263 6.160454 5.525817 42 H 11.901845 4.726358 3.641480 2.544441 6.711428 43 H 6.626829 5.172537 4.590312 5.260746 5.933853 44 H 11.144476 6.857619 4.779628 5.184154 7.047485 45 H 4.583166 6.842792 5.943030 7.045975 6.646381 46 H 4.597880 5.562470 4.407030 5.911041 3.817974 47 H 2.673525 8.957390 7.718810 9.088027 8.140731 48 H 2.673379 8.041259 6.631386 8.262404 6.066673 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982571 4.821395 0.000000 39 H 3.131080 4.670172 2.395874 0.000000 40 H 4.963650 6.182498 6.006931 4.954178 0.000000 41 H 4.503529 6.272867 4.732722 2.501305 4.303079 42 H 6.195990 7.015862 4.497012 5.225983 4.232430 43 H 6.849329 5.675260 6.556579 8.260934 9.374905 44 H 7.091494 8.242747 3.648814 4.462705 6.722536 45 H 7.969508 6.711719 7.409566 9.223060 11.206631 46 H 5.513785 4.975955 4.239202 5.852909 9.414864 47 H 9.699864 8.515430 8.756637 10.637495 13.289706 48 H 7.821929 7.239140 6.321093 7.909390 11.838617 41 42 43 44 45 41 H 0.000000 42 H 5.991074 0.000000 43 H 10.432521 7.585125 0.000000 44 H 5.411740 4.166692 9.274600 0.000000 45 H 11.589560 9.336811 2.282129 10.237396 0.000000 46 H 8.334097 7.930887 4.777028 7.396995 4.298746 47 H 13.104927 11.244562 4.716847 11.428705 2.459657 48 H 10.351473 10.131296 6.331803 8.991167 4.963455 46 47 48 46 H 0.000000 47 H 4.962026 0.000000 48 H 2.485019 4.307441 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865592 0.0628225 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2982576410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2439939926 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000008 -0.000009 0.000009 Rot= 1.000000 -0.000017 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2806 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2442 936. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001156 -0.000004284 -0.000010842 2 9 -0.000001560 -0.000001076 -0.000001811 3 9 -0.000002189 0.000000572 0.000003272 4 8 0.000008182 -0.000001014 -0.000002498 5 7 0.000009327 0.000004682 0.000010687 6 7 0.000006966 0.000002582 -0.000001654 7 7 -0.000000702 0.000001406 -0.000003786 8 7 0.000001727 -0.000004630 -0.000000355 9 7 -0.000001396 0.000001131 -0.000004246 10 6 -0.000001983 -0.000008395 0.000006652 11 6 -0.000002640 0.000008687 -0.000007178 12 6 0.000001705 0.000000487 0.000001816 13 6 -0.000000808 0.000001955 -0.000010046 14 6 -0.000000017 -0.000004130 -0.000003363 15 6 -0.000002442 -0.000002453 0.000015754 16 6 -0.000006249 -0.000004352 0.000010086 17 6 0.000000478 0.000001579 0.000003107 18 6 -0.000008482 -0.000004923 -0.000007084 19 6 0.000004899 0.000000201 0.000006157 20 6 -0.000006671 -0.000000255 0.000004392 21 6 -0.000003784 -0.000006241 0.000001406 22 6 0.000005002 0.000001753 0.000002267 23 6 0.000003978 0.000003025 -0.000005026 24 6 0.000003583 -0.000000872 -0.000001288 25 6 -0.000004031 0.000005555 0.000009384 26 6 0.000004359 0.000000654 -0.000002004 27 6 -0.000001806 0.000001978 -0.000008792 28 6 -0.000002673 -0.000002789 0.000001766 29 6 -0.000000604 -0.000000158 0.000001194 30 6 0.000001193 0.000002166 -0.000007989 31 6 -0.000001717 0.000000306 -0.000000115 32 1 0.000001663 -0.000001280 -0.000000269 33 1 -0.000000096 -0.000001324 0.000000352 34 1 0.000000159 -0.000001661 -0.000000173 35 1 -0.000000192 0.000001790 -0.000001127 36 1 0.000000163 0.000001275 0.000000234 37 1 -0.000000668 0.000001540 -0.000001830 38 1 -0.000003194 0.000002300 0.000001277 39 1 -0.000000503 0.000000996 0.000002518 40 1 -0.000000389 -0.000000864 0.000001850 41 1 -0.000001645 0.000002081 0.000001773 42 1 0.000001251 0.000002511 0.000004555 43 1 0.000001936 -0.000001722 -0.000002330 44 1 0.000000302 0.000000327 0.000003454 45 1 0.000000808 -0.000001015 -0.000003267 46 1 0.000000491 0.000000745 -0.000000572 47 1 0.000001279 -0.000000746 -0.000003096 48 1 -0.000001852 0.000001898 -0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015754 RMS 0.000004015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008941 RMS 0.000001867 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.54D-09 DEPred=-5.81D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00285 0.00371 0.00613 0.00676 Eigenvalues --- 0.01010 0.01020 0.01335 0.01516 0.01596 Eigenvalues --- 0.01800 0.01814 0.01874 0.02048 0.02059 Eigenvalues --- 0.02077 0.02121 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02184 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02230 0.02244 0.02251 0.02262 Eigenvalues --- 0.02423 0.02500 0.02533 0.02723 0.02842 Eigenvalues --- 0.03992 0.04601 0.04927 0.05165 0.05588 Eigenvalues --- 0.05650 0.05684 0.05903 0.06594 0.06643 Eigenvalues --- 0.07207 0.07865 0.08628 0.09201 0.12732 Eigenvalues --- 0.14764 0.15731 0.15943 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16026 0.16099 0.16181 0.16420 0.16943 Eigenvalues --- 0.17487 0.19135 0.20419 0.22012 0.22341 Eigenvalues --- 0.22722 0.22990 0.23532 0.23893 0.24168 Eigenvalues --- 0.24524 0.24765 0.24803 0.24997 0.25027 Eigenvalues --- 0.25141 0.25213 0.25763 0.25966 0.27190 Eigenvalues --- 0.27523 0.28732 0.29418 0.30192 0.31753 Eigenvalues --- 0.32632 0.33022 0.34232 0.34348 0.34452 Eigenvalues --- 0.34519 0.34585 0.34675 0.34867 0.35334 Eigenvalues --- 0.35343 0.35363 0.35419 0.35467 0.35525 Eigenvalues --- 0.35611 0.35887 0.35905 0.36131 0.36233 Eigenvalues --- 0.37326 0.41261 0.41567 0.41786 0.42355 Eigenvalues --- 0.42845 0.43105 0.44837 0.45334 0.46207 Eigenvalues --- 0.46508 0.46880 0.47380 0.47535 0.47893 Eigenvalues --- 0.48370 0.49086 0.49249 0.52020 0.52619 Eigenvalues --- 0.53206 0.54400 0.56152 0.57327 0.61456 Eigenvalues --- 0.63332 0.66530 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.82318989D-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: 1.67266 -0.67266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022919 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 3.30572 -0.00001 -0.00001 -0.00002 -0.00003 3.30569 R2 3.23637 0.00000 -0.00000 0.00001 0.00000 3.23637 R3 2.55805 -0.00000 -0.00001 -0.00001 -0.00001 2.55804 R4 2.53721 0.00000 0.00002 0.00000 0.00002 2.53723 R5 2.66269 0.00001 0.00002 0.00001 0.00002 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55265 0.00001 0.00001 0.00001 0.00001 2.55266 R8 2.73014 0.00000 0.00000 0.00001 0.00001 2.73015 R9 2.53380 0.00000 -0.00001 0.00000 -0.00001 2.53379 R10 2.45187 0.00000 -0.00000 0.00001 0.00000 2.45187 R11 2.59988 -0.00001 -0.00001 -0.00001 -0.00001 2.59987 R12 2.50114 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50204 -0.00000 0.00001 0.00000 0.00001 2.50204 R14 2.55792 -0.00000 -0.00001 -0.00000 -0.00001 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94152 -0.00000 -0.00001 -0.00001 -0.00003 2.94149 R17 2.92864 0.00001 -0.00001 0.00002 0.00001 2.92865 R18 2.89462 0.00001 -0.00002 0.00002 0.00000 2.89463 R19 2.89072 0.00000 -0.00000 0.00000 0.00000 2.89072 R20 2.83982 0.00000 0.00001 0.00000 0.00001 2.83983 R21 2.06890 -0.00000 0.00001 -0.00000 0.00000 2.06890 R22 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 0.00000 2.05754 R24 2.63682 0.00001 0.00000 0.00001 0.00002 2.63684 R25 2.63784 -0.00000 -0.00001 -0.00000 -0.00001 2.63783 R26 2.06166 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61881 -0.00000 0.00001 -0.00001 0.00000 2.61881 R30 2.63047 0.00000 0.00000 0.00000 0.00001 2.63047 R31 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59526 0.00000 0.00000 0.00000 0.00001 2.59527 R33 2.77363 0.00000 -0.00000 0.00001 0.00000 2.77363 R34 2.62428 0.00000 -0.00001 0.00001 -0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04818 R36 2.62267 -0.00000 -0.00000 -0.00001 -0.00001 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65236 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65238 0.00000 -0.00001 0.00000 -0.00000 2.65238 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61867 -0.00000 -0.00000 -0.00000 -0.00001 2.61866 R44 2.05093 -0.00000 0.00000 -0.00000 0.00000 2.05093 R45 2.61976 -0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65191 0.00000 -0.00000 0.00000 0.00000 2.65191 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65016 0.00000 -0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69968 -0.00000 0.00001 -0.00001 0.00000 2.69968 A1 1.56197 0.00000 0.00000 0.00000 0.00001 1.56197 A2 1.85990 -0.00000 0.00000 -0.00002 -0.00001 1.85988 A3 2.09158 0.00001 -0.00001 0.00001 0.00000 2.09158 A4 1.91263 -0.00000 -0.00000 -0.00001 -0.00001 1.91263 A5 2.26718 -0.00000 0.00000 -0.00002 -0.00002 2.26716 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79103 -0.00000 0.00000 0.00001 0.00001 1.79103 A8 1.79059 0.00000 0.00000 0.00001 0.00001 1.79060 A9 1.87905 -0.00000 0.00001 -0.00002 -0.00001 1.87904 A10 1.90090 -0.00000 0.00001 -0.00001 -0.00000 1.90090 A11 1.93600 0.00000 -0.00003 0.00002 -0.00001 1.93600 A12 1.92267 -0.00000 -0.00001 -0.00000 -0.00001 1.92266 A13 1.90945 0.00000 0.00001 0.00000 0.00002 1.90947 A14 1.91551 0.00000 0.00000 0.00001 0.00001 1.91552 A15 1.94095 0.00000 -0.00000 0.00001 0.00001 1.94096 A16 1.94612 0.00000 0.00002 -0.00000 0.00002 1.94614 A17 1.85774 -0.00000 -0.00001 0.00001 0.00000 1.85774 A18 1.92586 -0.00000 -0.00000 -0.00001 -0.00001 1.92585 A19 1.90706 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88366 -0.00000 -0.00001 -0.00000 -0.00002 1.88364 A21 1.91748 0.00001 -0.00001 0.00003 0.00002 1.91749 A22 1.90180 -0.00000 -0.00001 0.00001 0.00000 1.90180 A23 1.88257 -0.00000 0.00000 -0.00001 -0.00001 1.88257 A24 1.89967 -0.00000 -0.00000 0.00000 -0.00000 1.89967 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90669 0.00000 0.00001 -0.00000 0.00001 1.90670 A27 2.14244 0.00000 -0.00001 -0.00000 -0.00001 2.14243 A28 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A29 2.03459 -0.00000 0.00001 -0.00000 0.00000 2.03460 A30 1.92310 -0.00000 -0.00001 0.00000 -0.00001 1.92308 A31 1.92855 -0.00000 0.00001 -0.00001 0.00000 1.92855 A32 1.92279 -0.00000 0.00001 -0.00001 0.00001 1.92280 A33 1.89849 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89646 0.00000 -0.00000 0.00000 0.00000 1.89646 A35 1.89377 0.00000 -0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12106 0.00001 -0.00000 0.00001 0.00001 2.12107 A38 2.17842 -0.00001 0.00000 -0.00002 -0.00001 2.17840 A39 2.08189 0.00000 0.00000 0.00000 0.00001 2.08190 A40 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A41 2.15538 -0.00000 -0.00001 -0.00000 -0.00001 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05794 -0.00000 0.00000 -0.00001 -0.00000 2.05793 A44 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 -0.00001 0.00000 -0.00000 2.00211 A46 2.07468 0.00000 -0.00001 0.00000 -0.00001 2.07467 A47 2.20632 -0.00000 0.00002 -0.00001 0.00001 2.20633 A48 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04857 A49 2.11131 0.00000 -0.00001 0.00000 -0.00001 2.11131 A50 2.12329 -0.00000 0.00002 -0.00001 0.00001 2.12330 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00001 -0.00000 0.00001 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14133 0.00000 0.00001 0.00001 0.00002 2.14135 A56 2.21509 -0.00000 -0.00001 -0.00001 -0.00002 2.21507 A57 1.92155 -0.00000 -0.00000 -0.00001 -0.00001 1.92154 A58 2.10896 0.00000 -0.00000 0.00000 0.00000 2.10896 A59 2.25261 0.00000 0.00000 0.00000 0.00001 2.25262 A60 2.06876 -0.00000 -0.00000 -0.00000 -0.00001 2.06875 A61 2.08508 0.00000 -0.00001 0.00000 -0.00000 2.08508 A62 2.12934 0.00000 0.00001 0.00000 0.00001 2.12935 A63 2.12460 -0.00000 0.00001 -0.00000 0.00001 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 0.00000 2.08274 A65 2.07585 0.00000 -0.00001 0.00000 -0.00001 2.07584 A66 2.00359 0.00000 -0.00000 -0.00001 -0.00001 2.00358 A67 2.12246 -0.00000 0.00001 -0.00000 0.00000 2.12246 A68 2.15711 0.00000 -0.00001 0.00001 0.00000 2.15712 A69 2.10806 -0.00000 0.00000 0.00000 0.00001 2.10807 A70 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09965 A71 2.07541 0.00000 -0.00001 0.00000 -0.00001 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 0.00000 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-3.13837 D115 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00044 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D117 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13996 -0.00000 -0.00000 -0.00001 -0.00001 -3.13997 D119 3.13419 0.00000 0.00001 0.00000 0.00002 3.13421 D120 -0.00463 -0.00000 0.00001 -0.00000 0.00001 -0.00462 D121 0.00278 -0.00000 -0.00000 -0.00000 -0.00001 0.00278 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D124 -0.00223 0.00000 -0.00000 0.00001 0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001502 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-3.267055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634884 2.626970 2 9 0 -3.562403 -1.014995 1.752457 3 9 0 -6.954022 -0.905629 -1.479237 4 8 0 -0.769910 0.274182 -1.204731 5 7 0 -2.137186 1.986070 0.763146 6 7 0 1.555895 -1.069074 0.257786 7 7 0 -1.854046 2.696314 -0.350443 8 7 0 -3.724571 3.486370 0.631229 9 7 0 8.612287 0.931043 -1.744788 10 6 0 -1.497546 -0.216709 -0.102468 11 6 0 -0.873390 -1.583321 0.304611 12 6 0 -1.380368 0.793513 1.066941 13 6 0 -2.971714 -0.418711 -0.466264 14 6 0 -0.802476 -2.536912 -0.889385 15 6 0 0.488898 -1.407079 0.914069 16 6 0 -3.934286 -0.801786 0.468466 17 6 0 -3.417923 -0.209743 -1.772295 18 6 0 2.655360 -0.964954 1.078236 19 6 0 -5.274590 -0.972017 0.160093 20 6 0 -4.752624 -0.369479 -2.133798 21 6 0 -3.259013 2.459148 1.324850 22 6 0 2.411203 -1.234975 2.402467 23 6 0 -5.660672 -0.748214 -1.154956 24 6 0 3.942366 -0.572210 0.492031 25 6 0 -2.834746 3.584504 -0.384047 26 6 0 5.139097 -0.646095 1.221682 27 6 0 3.981734 -0.107644 -0.831852 28 6 0 6.341803 -0.259018 0.652528 29 6 0 5.179092 0.280596 -1.412787 30 6 0 6.366785 0.207911 -0.670609 31 6 0 7.604370 0.606311 -1.262712 32 1 0 -1.531757 -2.009371 1.068587 33 1 0 -0.329623 1.063166 1.196321 34 1 0 -1.763246 0.383660 2.000168 35 1 0 -0.133522 -2.135878 -1.652224 36 1 0 -1.794085 -2.675078 -1.328366 37 1 0 -0.425080 -3.512116 -0.570951 38 1 0 -0.984459 1.224038 -1.279246 39 1 0 -2.686384 0.080250 -2.518330 40 1 0 -5.988823 -1.266165 0.920412 41 1 0 -5.089276 -0.205311 -3.151677 42 1 0 -3.684930 2.036355 2.223687 43 1 0 3.094456 -1.210664 3.240055 44 1 0 -2.899450 4.327889 -1.166479 45 1 0 5.137040 -1.020038 2.240527 46 1 0 3.056025 -0.053717 -1.394695 47 1 0 7.263696 -0.320493 1.221794 48 1 0 5.202474 0.641779 -2.435997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454440 0.000000 3 F 8.770200 4.686030 0.000000 4 O 4.546489 4.266726 6.301630 0.000000 5 N 4.998542 3.466464 6.049141 2.944918 0.000000 6 N 2.562189 5.332349 8.686924 3.058213 4.819558 7 N 5.870557 4.595050 6.344913 2.787810 1.350812 8 N 7.094490 4.641739 5.845774 4.734862 2.188171 9 N 9.345416 12.815649 15.676538 9.420656 11.088462 10 C 3.816111 2.888190 5.669500 1.409046 2.451665 11 C 2.840367 3.106451 6.373026 2.395650 3.814182 12 C 3.594001 2.915803 6.358908 2.408912 1.444734 13 C 4.998135 2.372170 4.137871 2.423505 2.826810 14 C 3.952631 4.112512 6.391441 2.828914 4.996966 15 C 1.749297 4.155678 7.834310 2.983379 4.293315 16 C 5.234518 1.353657 3.594876 3.737722 3.329947 17 C 6.232904 3.618450 3.615817 2.751051 3.590312 18 C 2.536821 6.254411 9.944064 4.298822 5.637049 19 C 6.553997 2.338601 2.347829 4.869076 4.353993 20 C 7.393762 4.115373 2.358402 4.139985 4.558663 21 C 5.883725 3.513483 5.730421 4.167552 1.340825 22 C 1.712614 6.012893 10.143152 5.040726 5.809505 23 C 7.505250 3.595408 1.342643 4.996731 4.854933 24 C 3.975860 7.622749 11.078282 5.079462 6.601458 25 C 7.017022 5.123429 6.191056 3.986891 2.087494 26 C 4.703091 8.725475 12.393782 6.453739 7.751312 27 C 4.966705 8.025955 10.983927 4.781522 6.660994 28 C 6.077439 9.993730 13.481153 7.369544 8.771881 29 C 6.285461 9.386750 12.191144 5.952643 7.821205 30 C 6.759675 10.293470 13.391704 7.156961 8.805397 31 C 8.184279 11.679756 14.638293 8.381065 10.045185 32 H 2.797527 2.362199 6.091848 3.311042 4.052578 33 H 3.242836 3.883157 7.410629 2.565424 2.075254 34 H 3.292401 2.292283 6.380649 3.357094 2.058586 35 H 4.400331 4.960389 6.932724 2.532515 5.180650 36 H 4.822431 3.921007 5.456983 3.124477 5.120395 37 H 3.893303 4.634289 7.088430 3.854431 5.911105 38 H 5.145780 4.566211 6.341227 0.976631 2.465935 39 H 6.426601 4.495175 4.501601 2.331528 3.834300 40 H 6.972106 2.577382 2.611496 5.841743 5.043498 41 H 8.346482 5.199755 2.600919 4.762082 5.370551 42 H 5.779977 3.089953 5.749251 4.832871 2.128667 43 H 2.449533 6.823856 11.105704 6.074061 6.612433 44 H 7.958945 6.124222 6.627751 4.579185 3.128676 45 H 4.435753 8.713126 12.650831 6.959661 8.008353 46 H 4.892891 7.391361 10.046589 3.844657 5.982178 47 H 6.781255 10.861324 14.483834 8.413114 9.690571 48 H 7.109311 9.854497 12.291877 6.109052 8.118635 6 7 8 9 10 6 N 0.000000 7 N 5.116228 0.000000 8 N 6.983899 2.255377 0.000000 9 N 7.602857 10.705350 12.820812 0.000000 10 C 3.190582 2.945215 4.383006 10.306468 0.000000 11 C 2.483560 4.439151 5.825605 10.024976 1.556570 12 C 3.570098 2.419504 3.596750 10.381613 1.549773 13 C 4.631033 3.311492 4.125644 11.732244 1.531771 14 C 3.005406 5.364971 6.865189 10.069568 2.546704 15 C 1.297474 4.891443 6.463680 8.861478 2.529088 16 C 5.500720 4.151471 4.296365 12.857592 2.570210 17 C 5.440454 3.593403 4.419526 12.084209 2.544841 18 C 1.375791 5.981702 7.792151 6.859246 4.381845 19 C 6.831874 5.041570 4.743600 14.145514 3.860763 20 C 6.782811 4.580524 4.854877 13.433672 3.839944 21 C 6.063853 2.199269 1.324024 12.356599 3.507166 22 C 2.314893 6.420740 7.942047 7.768191 4.752882 23 C 7.360546 5.196385 4.987048 14.383504 4.326875 24 C 2.448875 6.707564 8.676023 5.391779 5.483836 25 C 6.430044 1.323549 1.353589 11.829076 4.039383 26 C 3.734614 7.908687 9.797474 4.832221 6.781060 27 C 2.827783 6.492324 8.628133 4.832633 5.528690 28 C 4.870002 8.769942 10.740589 3.509767 7.875735 29 C 4.211886 7.511944 9.681436 3.510005 6.822151 30 C 5.063325 8.595157 10.690114 2.592115 7.896251 31 C 6.457777 9.729439 11.841733 1.163505 9.212405 32 H 3.327935 4.925544 5.933202 10.929901 2.141536 33 H 2.997077 2.717263 4.209147 9.414103 2.165406 34 H 4.020327 3.298786 3.917601 11.044275 2.202753 35 H 2.764117 5.291968 7.051203 9.268427 2.818779 36 H 4.039492 5.460017 6.747610 11.021347 2.763031 37 H 3.252618 6.374572 7.830113 10.138715 3.497051 38 H 3.751563 1.945882 4.034387 9.612497 1.929719 39 H 5.198529 3.498045 4.753863 11.357032 2.708857 40 H 7.576325 5.866233 5.272291 15.004114 4.724321 41 H 7.518565 5.170402 5.459057 13.820400 4.711510 42 H 6.401148 3.227046 2.154075 12.968888 3.907934 43 H 3.358741 7.255607 8.681430 7.738348 5.766012 44 H 7.141837 2.102574 2.149588 12.016368 4.873482 45 H 4.093686 8.330648 10.071033 5.636204 7.081858 46 H 2.451945 5.723805 7.912842 5.653703 4.736183 47 H 5.836837 9.731715 11.644010 3.490794 8.861366 48 H 4.845722 7.639707 9.858585 3.491171 7.146511 11 12 13 14 15 11 C 0.000000 12 C 2.547059 0.000000 13 C 2.520621 2.520434 0.000000 14 C 1.529703 3.905496 3.061274 0.000000 15 C 1.502773 2.891389 3.854611 2.489299 0.000000 16 C 3.163341 3.070121 1.395354 3.829184 4.486590 17 C 3.560183 3.635851 1.395881 3.610513 4.890134 18 C 3.665099 4.402208 5.860702 4.277758 2.217202 19 C 4.445800 4.370862 2.449839 4.852845 5.828855 20 C 4.740011 4.792639 2.440232 4.674398 6.151395 21 C 4.803503 2.523918 3.401868 5.991496 5.400304 22 C 3.912915 4.502711 6.153999 4.781116 2.437255 23 C 5.074033 5.063077 2.795240 5.183825 6.521670 24 C 4.924326 5.525145 6.981862 5.318072 3.577928 25 C 5.570241 3.465576 4.006401 6.469716 6.135765 26 C 6.153813 6.678311 8.287709 6.582863 4.722084 27 C 5.200135 5.759309 6.969997 5.365941 4.115420 28 C 7.343966 7.804581 9.381833 7.655522 5.970172 29 C 6.561722 7.031263 8.235325 6.632606 5.500948 30 C 7.521948 7.961180 9.361729 7.679858 6.298329 31 C 8.895134 9.283741 10.655447 8.983000 7.708571 32 H 1.094817 2.806969 2.638076 2.154949 2.114160 33 H 2.845123 1.092483 3.455546 4.187400 2.617585 34 H 2.745135 1.088801 2.861378 4.219281 3.075469 35 H 2.163777 4.186862 3.522854 1.090987 2.739418 36 H 2.169384 4.235538 2.687234 1.093198 3.442142 37 H 2.165142 4.704647 4.008174 1.093092 2.733462 38 H 3.225244 2.417993 2.703469 3.785479 3.728831 39 H 3.744785 3.881828 2.131044 3.612770 4.906722 40 H 5.162117 5.049911 3.426952 5.638117 6.479257 41 H 5.623035 5.705294 3.426521 5.378752 7.006465 42 H 4.968869 2.862468 3.711047 6.238151 5.567151 43 H 4.949697 5.363133 7.152791 5.830719 3.498246 44 H 6.419612 4.448324 4.798513 7.183284 6.978498 45 H 6.339585 6.866068 8.569727 6.882958 4.849178 46 H 4.546167 5.143835 6.109734 4.616235 3.708385 47 H 8.285417 8.716928 10.374141 8.627440 6.868279 48 H 7.026957 7.458379 8.474776 6.968179 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374480 0.000000 18 C 6.619809 6.751343 0.000000 19 C 1.385817 2.786108 7.982928 0.000000 20 C 2.761946 1.391987 8.096294 2.428464 0.000000 21 C 3.438470 4.091521 6.838501 4.146337 4.711078 22 C 6.647800 7.242821 1.373358 8.010544 8.523333 23 C 2.370397 2.387673 8.613392 1.388705 1.387848 24 C 7.880032 7.709242 1.467744 9.231594 9.085094 25 C 4.601664 4.082113 7.278537 5.197193 4.730102 26 C 9.105923 9.076171 2.508226 10.472730 10.449014 27 C 8.052082 7.459878 2.478445 9.349366 8.834740 28 C 10.292059 10.056562 3.777491 11.648667 11.439498 29 C 9.368261 8.618489 3.758433 10.645303 9.979050 30 C 10.412926 9.855387 4.267171 11.730469 11.230118 31 C 11.752459 11.064202 5.695754 13.053088 12.426032 32 H 2.755096 3.855761 4.315419 3.988768 4.828924 33 H 4.123277 4.468845 3.610725 5.446875 5.718838 34 H 2.909434 4.161918 4.710923 4.189663 5.156867 35 H 4.552245 3.809423 4.074842 5.574016 4.968721 36 H 3.364267 2.985264 5.339833 4.150885 3.836335 37 H 4.554207 4.615842 4.323998 5.523068 5.571920 38 H 3.982454 2.867154 4.857745 5.029869 4.179549 39 H 3.355026 1.084350 6.523954 3.870405 2.149295 40 H 2.154304 3.869913 8.650869 1.083853 3.414738 41 H 3.846456 2.167057 8.857122 3.404409 1.084603 42 H 3.346345 4.591745 7.107685 3.979415 5.090745 43 H 7.566511 8.278682 2.219603 8.920989 9.547908 44 H 5.482471 4.607161 7.994301 5.957356 5.141519 45 H 9.245366 9.484024 2.740929 10.617559 10.833440 46 H 7.272924 6.486827 2.665759 8.524072 7.849903 47 H 11.233607 11.093864 4.655395 12.600012 12.476151 48 H 9.695368 8.687740 4.628090 10.913885 10.010891 21 22 23 24 25 21 C 0.000000 22 C 6.852675 0.000000 23 C 4.712173 8.834442 0.000000 24 C 7.857645 2.536432 9.744839 0.000000 25 C 2.089679 7.649315 5.229972 7.998439 0.000000 26 C 8.954408 3.030253 11.058655 1.403572 9.168342 27 C 7.979235 3.768058 9.669060 1.403580 7.765107 28 C 10.000805 4.411847 12.147663 2.425107 10.002809 29 C 9.134679 4.951195 10.891530 2.425922 8.729016 30 C 10.084935 5.212710 12.075119 2.799665 9.805696 31 C 11.319963 6.617617 13.334455 4.228275 10.891135 32 H 4.797577 4.233894 4.856193 5.688925 5.924472 33 H 3.247555 3.774701 6.101614 4.628214 3.889775 34 H 2.645945 4.495314 5.140611 5.978476 4.132553 35 H 6.304438 4.871117 5.720339 4.863718 6.451950 36 H 5.962034 5.803229 4.323584 6.375168 6.415379 37 H 6.876135 4.697988 5.949088 5.370993 7.496895 38 H 3.671568 5.579630 5.076633 5.535118 3.129976 39 H 4.555996 7.206210 3.375135 7.309467 4.105725 40 H 4.636097 8.529825 2.164050 9.964618 5.931172 41 H 5.521639 9.389670 2.146656 9.745859 5.206283 42 H 1.080771 6.920722 4.803396 8.244931 3.149580 43 H 7.583013 1.081193 9.807255 2.945881 8.442937 44 H 3.134996 8.478553 5.778520 8.577416 1.081206 45 H 9.134381 2.739089 11.322270 2.164495 9.572856 46 H 7.320528 4.028598 8.747606 2.148061 6.997089 47 H 10.884136 5.077101 13.148048 3.409860 10.945604 48 H 9.436289 5.892719 11.026381 3.411010 8.801536 26 27 28 29 30 26 C 0.000000 27 C 2.417937 0.000000 28 C 1.385737 2.792171 0.000000 29 C 2.792988 1.386320 2.430762 0.000000 30 C 2.411910 2.411232 1.403331 1.402400 0.000000 31 C 3.717299 3.717373 2.451737 2.451649 1.428610 32 H 6.810451 6.134070 8.076495 7.512434 8.386185 33 H 5.729669 4.906331 6.822888 6.145389 7.004196 34 H 7.022020 6.423902 8.241419 7.736598 8.559284 35 H 6.187026 4.660695 7.124908 5.841279 6.979319 36 H 7.660844 6.340215 8.715157 7.574189 8.680096 37 H 6.510582 5.574810 7.607250 6.819098 7.744543 38 H 6.873861 5.161066 7.720447 6.236768 7.446055 39 H 8.703644 6.880648 9.574842 7.945318 9.240683 40 H 11.149254 10.189437 12.374589 11.513411 12.544533 41 H 11.132841 9.363458 12.047589 10.425892 11.728929 42 H 9.277014 8.527062 10.405414 9.740509 10.618716 43 H 2.927990 4.310956 4.259835 5.312110 5.292805 44 H 9.749977 8.193694 10.476128 9.039032 10.152990 45 H 1.085303 3.406862 2.133623 3.878160 3.390405 46 H 3.396399 1.084729 3.876803 2.149304 3.399099 47 H 2.149404 3.877375 1.085233 3.412901 2.159826 48 H 3.878306 2.150610 3.412989 1.085338 2.158810 31 32 33 34 35 31 C 0.000000 32 H 9.784966 0.000000 33 H 8.318882 3.301806 0.000000 34 H 9.922106 2.578376 1.778532 0.000000 35 H 8.218655 3.061679 4.287954 4.726949 0.000000 36 H 9.955038 2.501473 4.742696 4.520616 1.775694 37 H 9.050527 2.484162 4.905667 4.855760 1.774313 38 H 8.611030 4.033210 2.565759 3.473802 3.486007 39 H 10.380411 4.308788 4.507670 4.621804 3.489766 40 H 13.894139 4.521035 6.126048 4.662971 6.454411 41 H 12.859065 5.806996 6.570268 6.160428 5.525843 42 H 11.901609 4.726342 3.641519 2.544451 6.711388 43 H 6.626888 5.172528 4.590367 5.260842 5.933823 44 H 11.144041 6.857621 4.779671 5.184164 7.047453 45 H 4.583166 6.842885 5.942601 7.045715 6.646611 46 H 4.597880 5.562381 4.407199 5.911156 3.817712 47 H 2.673536 8.957442 7.718397 9.087760 8.140911 48 H 2.673380 8.041179 6.631395 8.262411 6.066509 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982589 4.821383 0.000000 39 H 3.131141 4.670211 2.395857 0.000000 40 H 4.963655 6.182532 6.006935 4.954179 0.000000 41 H 4.503609 6.272944 4.732712 2.501312 4.303081 42 H 6.195965 7.015850 4.496993 5.225914 4.232386 43 H 6.849293 5.675172 6.556630 8.260967 9.374955 44 H 7.091515 8.242744 3.648808 4.462660 6.722557 45 H 7.969733 6.712082 7.409280 9.222978 11.206611 46 H 5.513574 4.975657 4.239280 5.852843 9.414831 47 H 9.700040 8.515730 8.756302 10.637350 13.289635 48 H 7.821779 7.238964 6.321015 7.909246 11.838533 41 42 43 44 45 41 H 0.000000 42 H 5.990976 0.000000 43 H 10.432566 7.585262 0.000000 44 H 5.411677 4.166693 9.274698 0.000000 45 H 11.589529 9.336433 2.282005 10.236855 0.000000 46 H 8.334020 7.931051 4.777123 7.397178 4.298748 47 H 13.104824 11.244151 4.716815 11.428072 2.459643 48 H 10.351322 10.131310 6.331892 8.991121 4.963447 46 47 48 46 H 0.000000 47 H 4.962023 0.000000 48 H 2.485009 4.307440 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865502 0.0628242 0.0601989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3004694100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2462059289 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000005 -0.000016 -0.000003 Rot= 1.000000 -0.000015 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2316 1761. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001279 0.000002997 -0.000003915 2 9 0.000000564 -0.000001129 0.000000708 3 9 0.000003441 0.000001111 0.000004358 4 8 0.000002061 0.000000224 0.000002660 5 7 0.000009583 0.000000739 0.000001766 6 7 0.000003238 0.000002634 -0.000002919 7 7 0.000004747 0.000001937 0.000000576 8 7 0.000002138 0.000000847 0.000009290 9 7 0.000001569 0.000003280 -0.000005112 10 6 0.000002659 -0.000000938 -0.000000454 11 6 -0.000001997 0.000001297 -0.000001509 12 6 -0.000000960 0.000001495 0.000002306 13 6 -0.000000481 0.000000895 -0.000000735 14 6 -0.000000197 -0.000002536 -0.000005191 15 6 -0.000002137 -0.000004847 0.000006441 16 6 -0.000006016 -0.000002191 0.000002827 17 6 -0.000002464 0.000001283 0.000000368 18 6 -0.000005811 -0.000000907 -0.000003325 19 6 0.000007887 -0.000000030 0.000008053 20 6 -0.000000694 0.000001133 0.000003530 21 6 -0.000010118 -0.000000630 -0.000001067 22 6 0.000005357 -0.000003677 -0.000001082 23 6 -0.000006607 0.000001582 -0.000005360 24 6 0.000003251 -0.000000120 0.000000370 25 6 -0.000005470 -0.000005786 0.000005925 26 6 0.000002529 -0.000001138 -0.000000618 27 6 -0.000000116 0.000002741 -0.000009613 28 6 0.000000922 -0.000001769 0.000001549 29 6 -0.000002368 0.000000483 -0.000001576 30 6 0.000000949 0.000002990 -0.000006899 31 6 -0.000005794 -0.000003521 0.000001229 32 1 0.000001503 -0.000001107 -0.000001630 33 1 0.000000365 -0.000001566 0.000000549 34 1 0.000001316 -0.000000788 0.000000592 35 1 -0.000000514 0.000000941 -0.000001333 36 1 0.000000406 0.000001174 0.000000057 37 1 -0.000000756 0.000001483 -0.000001206 38 1 -0.000001825 0.000001078 0.000000567 39 1 -0.000000763 0.000001353 0.000001850 40 1 -0.000001087 -0.000000821 0.000001310 41 1 -0.000001946 0.000001963 0.000001501 42 1 0.000002035 0.000000236 0.000003353 43 1 0.000001843 -0.000003002 -0.000002114 44 1 0.000000799 -0.000000174 0.000004008 45 1 0.000000750 -0.000000964 -0.000003860 46 1 0.000000281 0.000000720 -0.000000111 47 1 0.000000650 -0.000000765 -0.000003485 48 1 -0.000001444 0.000001788 -0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010118 RMS 0.000003138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006538 RMS 0.000001423 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.00D-09 DEPred=-3.27D-09 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00284 0.00375 0.00608 0.00685 Eigenvalues --- 0.01007 0.01023 0.01339 0.01358 0.01517 Eigenvalues --- 0.01811 0.01850 0.01858 0.02048 0.02060 Eigenvalues --- 0.02119 0.02123 0.02129 0.02165 0.02168 Eigenvalues --- 0.02179 0.02186 0.02197 0.02199 0.02201 Eigenvalues --- 0.02223 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02425 0.02480 0.02511 0.02749 0.03521 Eigenvalues --- 0.04025 0.04894 0.05022 0.05170 0.05603 Eigenvalues --- 0.05657 0.05689 0.05916 0.06633 0.06702 Eigenvalues --- 0.07243 0.07888 0.08558 0.09184 0.12776 Eigenvalues --- 0.14885 0.15661 0.15943 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16135 0.16290 0.16473 0.17012 Eigenvalues --- 0.17511 0.19216 0.20419 0.21952 0.22204 Eigenvalues --- 0.22697 0.22733 0.23493 0.23860 0.24260 Eigenvalues --- 0.24518 0.24782 0.24921 0.24990 0.25070 Eigenvalues --- 0.25134 0.25190 0.25803 0.25994 0.27301 Eigenvalues --- 0.27497 0.28650 0.29450 0.30531 0.31769 Eigenvalues --- 0.32498 0.33091 0.34230 0.34271 0.34452 Eigenvalues --- 0.34469 0.34580 0.34706 0.34860 0.35340 Eigenvalues --- 0.35343 0.35386 0.35419 0.35474 0.35522 Eigenvalues --- 0.35602 0.35887 0.35910 0.36104 0.36214 Eigenvalues --- 0.37278 0.41348 0.41559 0.42243 0.42631 Eigenvalues --- 0.42962 0.43265 0.44820 0.45297 0.46179 Eigenvalues --- 0.46523 0.46779 0.47390 0.47529 0.48019 Eigenvalues --- 0.48384 0.49123 0.49312 0.51880 0.52060 Eigenvalues --- 0.53060 0.53516 0.56028 0.57462 0.61178 Eigenvalues --- 0.63836 0.67433 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.60794755D-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: 1.26836 -0.26836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008623 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 3.30569 -0.00000 -0.00001 -0.00001 -0.00002 3.30567 R2 3.23637 0.00000 0.00000 0.00000 0.00001 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00001 2.55804 R4 2.53723 -0.00000 0.00000 -0.00000 0.00000 2.53723 R5 2.66271 -0.00000 0.00001 0.00000 0.00001 2.66272 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55266 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73015 -0.00000 0.00000 -0.00000 -0.00000 2.73015 R9 2.53379 0.00001 -0.00000 0.00001 0.00000 2.53380 R10 2.45187 0.00000 0.00000 0.00001 0.00001 2.45188 R11 2.59987 -0.00000 -0.00000 -0.00000 -0.00001 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50204 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3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D116 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13421 0.00000 0.00001 0.00000 0.00001 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00278 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.637743D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761130 -1.634835 2.626960 2 9 0 -3.562374 -1.015029 1.752437 3 9 0 -6.954032 -0.905559 -1.479207 4 8 0 -0.769888 0.274222 -1.204731 5 7 0 -2.137195 1.986073 0.763185 6 7 0 1.555899 -1.069026 0.257788 7 7 0 -1.854104 2.696325 -0.350413 8 7 0 -3.724675 3.486272 0.631266 9 7 0 8.612317 0.930976 -1.744797 10 6 0 -1.497538 -0.216687 -0.102479 11 6 0 -0.873379 -1.583293 0.304585 12 6 0 -1.380358 0.793520 1.066947 13 6 0 -2.971710 -0.418684 -0.466277 14 6 0 -0.802440 -2.536881 -0.889417 15 6 0 0.488901 -1.407051 0.914067 16 6 0 -3.934272 -0.801786 0.468460 17 6 0 -3.417934 -0.209680 -1.772294 18 6 0 2.655366 -0.964939 1.078233 19 6 0 -5.274579 -0.972001 0.160097 20 6 0 -4.752642 -0.369402 -2.133787 21 6 0 -3.259072 2.459062 1.324871 22 6 0 2.411219 -1.235004 2.402458 23 6 0 -5.660676 -0.748158 -1.154945 24 6 0 3.942382 -0.572212 0.492028 25 6 0 -2.834876 3.584436 -0.384026 26 6 0 5.139089 -0.645977 1.221731 27 6 0 3.981780 -0.107781 -0.831904 28 6 0 6.341802 -0.258926 0.652579 29 6 0 5.179147 0.280433 -1.412836 30 6 0 6.366816 0.207862 -0.670610 31 6 0 7.604406 0.606240 -1.262712 32 1 0 -1.531748 -2.009359 1.068550 33 1 0 -0.329613 1.063175 1.196325 34 1 0 -1.763231 0.383642 2.000165 35 1 0 -0.133473 -2.135841 -1.652242 36 1 0 -1.794041 -2.675049 -1.328414 37 1 0 -0.425046 -3.512083 -0.570977 38 1 0 -0.984475 1.224069 -1.279256 39 1 0 -2.686400 0.080328 -2.518329 40 1 0 -5.988808 -1.266167 0.920412 41 1 0 -5.089305 -0.205206 -3.151658 42 1 0 -3.684957 2.036269 2.223723 43 1 0 3.094479 -1.210748 3.240041 44 1 0 -2.899621 4.327815 -1.166460 45 1 0 5.137007 -1.019800 2.240620 46 1 0 3.056089 -0.053941 -1.394781 47 1 0 7.263677 -0.320307 1.221884 48 1 0 5.202551 0.641510 -2.436084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454395 0.000000 3 F 8.770187 4.686028 0.000000 4 O 4.546468 4.266730 6.301655 0.000000 5 N 4.998492 3.466463 6.049114 2.944937 0.000000 6 N 2.562181 5.332317 8.686933 3.058196 4.819544 7 N 5.870532 4.595032 6.344842 2.787825 1.350815 8 N 7.094433 4.641668 5.845599 4.734862 2.188171 9 N 9.345415 12.815642 15.676563 9.420657 11.088517 10 C 3.816092 2.888185 5.669503 1.409051 2.451671 11 C 2.840371 3.106427 6.373036 2.395643 3.814173 12 C 3.593956 2.915809 6.358901 2.408913 1.444734 13 C 4.998124 2.372173 4.137870 2.423520 2.826808 14 C 3.952638 4.112500 6.391490 2.828919 4.996977 15 C 1.749285 4.155644 7.834316 2.983376 4.293301 16 C 5.234492 1.353654 3.594875 3.737738 3.329941 17 C 6.232903 3.618450 3.615818 2.751078 3.590303 18 C 2.536818 6.254386 9.944071 4.298815 5.637053 19 C 6.553972 2.338599 2.347828 4.869092 4.353974 20 C 7.393762 4.115375 2.358402 4.140015 4.558648 21 C 5.883660 3.513419 5.730294 4.167547 1.340827 22 C 1.712617 6.012880 10.143165 5.040736 5.809529 23 C 7.505238 3.595408 1.342644 4.996753 4.854910 24 C 3.975860 7.622734 11.078300 5.079462 6.601485 25 C 7.016986 5.123359 6.190875 3.986884 2.087490 26 C 4.703087 8.725440 12.393790 6.453720 7.751275 27 C 4.966711 8.025968 10.983963 4.781556 6.661110 28 C 6.077434 9.993702 13.481167 7.369531 8.771867 29 C 6.285465 9.386765 12.191186 5.952677 7.821326 30 C 6.759675 10.293465 13.391734 7.156971 8.805453 31 C 8.184277 11.679752 14.638324 8.381074 10.045247 32 H 2.797535 2.362167 6.091848 3.311039 4.052566 33 H 3.242791 3.883161 7.410622 2.565416 2.075260 34 H 3.292343 2.292284 6.380634 3.357091 2.058580 35 H 4.400329 4.960384 6.932789 2.532527 5.180672 36 H 4.822440 3.921009 5.457045 3.124482 5.120410 37 H 3.893312 4.634258 7.088477 3.854434 5.911105 38 H 5.145775 4.566212 6.341208 0.976632 2.465965 39 H 6.426604 4.495172 4.501604 2.331555 3.834295 40 H 6.972079 2.577386 2.611488 5.841759 5.043482 41 H 8.346488 5.199757 2.600921 4.762115 5.370535 42 H 5.779904 3.089912 5.749165 4.832880 2.128675 43 H 2.449537 6.823852 11.105720 6.074082 6.612481 44 H 7.958915 6.124147 6.627538 4.579174 3.128670 45 H 4.435743 8.713068 12.650825 6.959622 8.008252 46 H 4.892899 7.391395 10.046636 3.844725 5.982364 47 H 6.781249 10.861284 14.483842 8.413091 9.690521 48 H 7.109316 9.854528 12.291930 6.109105 8.118808 6 7 8 9 10 6 N 0.000000 7 N 5.116239 0.000000 8 N 6.983888 2.255382 0.000000 9 N 7.602854 10.705453 12.820943 0.000000 10 C 3.190572 2.945208 4.382970 10.306479 0.000000 11 C 2.483556 4.439141 5.825555 10.024966 1.556562 12 C 3.570073 2.419507 3.596742 10.381635 1.549776 13 C 4.631032 3.311457 4.125559 11.732258 1.531776 14 C 3.005403 5.364976 6.865152 10.069527 2.546710 15 C 1.297477 4.891449 6.463653 8.861479 2.529085 16 C 5.500707 4.151438 4.296263 12.857600 2.570212 17 C 5.440471 3.593352 4.419418 12.084237 2.544848 18 C 1.375787 5.981739 7.792174 6.859246 4.381845 19 C 6.831865 5.041516 4.743458 14.145523 3.860762 20 C 6.782831 4.580462 4.854735 13.433705 3.839953 21 C 6.063829 2.199274 1.324022 12.356690 3.507131 22 C 2.314893 6.420797 7.942088 7.768193 4.752900 23 C 7.360552 5.196318 4.986887 14.383523 4.326877 24 C 2.448876 6.707629 8.676085 5.391777 5.483845 25 C 6.430050 1.323550 1.353587 11.829234 4.039341 26 C 3.734623 7.908690 9.797472 4.832224 6.781050 27 C 2.827776 6.492487 8.628298 4.832625 5.528729 28 C 4.870009 8.769970 10.740620 3.509774 7.875731 29 C 4.211882 7.512116 9.681622 3.509995 6.822190 30 C 5.063327 8.595260 10.690231 2.592113 7.896269 31 C 6.457776 9.729551 11.841867 1.163505 9.212422 32 H 3.327931 4.925529 5.933136 10.929892 2.141530 33 H 2.997047 2.717288 4.209173 9.414127 2.165407 34 H 4.020292 3.298785 3.917583 11.044288 2.202748 35 H 2.764107 5.291990 7.051191 9.268376 2.818792 36 H 4.039486 5.460015 6.747561 11.021301 2.763037 37 H 3.252618 6.374573 7.830064 10.138667 3.497050 38 H 3.751572 1.945904 4.034396 9.612546 1.929720 39 H 5.198551 3.498002 4.753779 11.357066 2.708863 40 H 7.576314 5.866185 5.272152 15.004120 4.724323 41 H 7.518593 5.170337 5.458914 13.820442 4.711520 42 H 6.401119 3.227054 2.154067 12.968954 3.907919 43 H 3.358742 7.255691 8.681507 7.738354 5.766040 44 H 7.141851 2.102569 2.149588 12.016559 4.873437 45 H 4.093699 8.330586 10.070954 5.636210 7.081827 46 H 2.451928 5.724042 7.913073 5.653693 4.736248 47 H 5.836848 9.731707 11.644001 3.490808 8.861352 48 H 4.845715 7.639939 9.858837 3.491157 7.146566 11 12 13 14 15 11 C 0.000000 12 C 2.547050 0.000000 13 C 2.520622 2.520440 0.000000 14 C 1.529707 3.905499 3.061297 0.000000 15 C 1.502776 2.891369 3.854614 2.489304 0.000000 16 C 3.163333 3.070125 1.395359 3.829198 4.486577 17 C 3.560196 3.635852 1.395879 3.610560 4.890152 18 C 3.665096 4.402201 5.860707 4.277741 2.217201 19 C 4.445797 4.370858 2.449838 4.852870 5.828845 20 C 4.740028 4.792639 2.440233 4.674453 6.151414 21 C 4.803452 2.523910 3.401795 5.991457 5.400268 22 C 3.912922 4.502727 6.154019 4.781101 2.437256 23 C 5.074041 5.063072 2.795237 5.183868 6.521675 24 C 4.924324 5.525153 6.981876 5.318050 3.577933 25 C 5.570195 3.465568 4.006302 6.469678 6.135754 26 C 6.153819 6.678270 8.287708 6.582874 4.722090 27 C 5.200126 5.759383 6.970033 5.365873 4.115424 28 C 7.343969 7.804556 9.381837 7.655523 5.970177 29 C 6.561713 7.031336 8.235363 6.632542 5.500953 30 C 7.521945 7.961206 9.361751 7.679826 6.298335 31 C 8.895128 9.283769 10.655468 8.982963 7.708574 32 H 1.094817 2.806964 2.638074 2.154948 2.114158 33 H 2.845114 1.092482 3.455551 4.187397 2.617566 34 H 2.745116 1.088801 2.861378 4.219272 3.075433 35 H 2.163779 4.186868 3.522887 1.090987 2.739420 36 H 2.169386 4.235547 2.687261 1.093197 3.442145 37 H 2.165142 4.704639 4.008189 1.093091 2.733462 38 H 3.225240 2.418009 2.703456 3.785480 3.728846 39 H 3.744799 3.881828 2.131040 3.612816 4.906747 40 H 5.162114 5.049911 3.426954 5.638138 6.479244 41 H 5.623057 5.705293 3.426522 5.378815 7.006492 42 H 4.968831 2.862470 3.711012 6.238128 5.567112 43 H 4.949706 5.363170 7.152818 5.830698 3.498246 44 H 6.419565 4.448315 4.798406 7.183242 6.978492 45 H 6.339597 6.865979 8.569709 6.883001 4.849185 46 H 4.546150 5.143963 6.109788 4.616128 3.708387 47 H 8.285424 8.716877 10.374137 8.627459 6.868286 48 H 7.026943 7.458486 8.474827 6.968090 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619802 6.751362 0.000000 19 C 1.385814 2.786108 7.982922 0.000000 20 C 2.761951 1.391989 8.096315 2.428466 0.000000 21 C 3.438381 4.091437 6.838508 4.146222 4.710974 22 C 6.647803 7.242849 1.373359 8.010545 8.523361 23 C 2.370398 2.387671 8.613398 1.388708 1.387845 24 C 7.880034 7.709269 1.467747 9.231596 9.085124 25 C 4.601559 4.081980 7.278583 5.197050 4.729939 26 C 9.105909 9.076187 2.508228 10.472718 10.449035 27 C 8.052110 7.459925 2.478450 9.349391 8.834787 28 C 10.292050 10.056583 3.777492 11.648661 11.439524 29 C 9.368291 8.618539 3.758437 10.645331 9.979102 30 C 10.412938 9.855423 4.267174 11.730482 11.230158 31 C 11.752472 11.064238 5.695755 13.053102 12.426072 32 H 2.755080 3.855767 4.315417 3.988757 4.828931 33 H 4.123280 4.468846 3.610719 5.446870 5.718838 34 H 2.909430 4.161913 4.710905 4.189652 5.156861 35 H 4.552269 3.809486 4.074816 5.574052 4.968793 36 H 3.364292 2.985315 5.339817 4.150925 3.836399 37 H 4.554207 4.615886 4.323976 5.523083 5.571974 38 H 3.982450 2.867132 4.857772 5.029856 4.179528 39 H 3.355028 1.084349 6.523978 3.870404 2.149299 40 H 2.154304 3.869913 8.650860 1.083853 3.414737 41 H 3.846460 2.167059 8.857149 3.404411 1.084603 42 H 3.346291 4.591703 7.107678 3.979338 5.090687 43 H 7.566522 8.278717 2.219608 8.920997 9.547942 44 H 5.482360 4.607010 7.994358 5.957199 5.141328 45 H 9.245333 9.484027 2.740930 10.617531 10.833448 46 H 7.272970 6.486889 2.665764 8.524113 7.849963 47 H 11.233590 11.093879 4.655397 12.599998 12.476172 48 H 9.695412 8.687801 4.628094 10.913927 10.010953 21 22 23 24 25 21 C 0.000000 22 C 6.852701 0.000000 23 C 4.712054 8.834456 0.000000 24 C 7.857683 2.536434 9.744855 0.000000 25 C 2.089674 7.649380 5.229802 7.998526 0.000000 26 C 8.954385 3.030239 11.058659 1.403573 9.168368 27 C 7.979367 3.768075 9.669094 1.403582 7.765298 28 C 10.000811 4.411835 12.147673 2.425106 10.002869 29 C 9.134823 4.951206 10.891568 2.425922 8.729229 30 C 10.085017 5.212711 12.075144 2.799664 9.805841 31 C 11.320057 6.617616 13.334482 4.228272 10.891297 32 H 4.797513 4.233901 4.856192 5.688925 5.924412 33 H 3.247577 3.774724 6.101609 4.628225 3.889808 34 H 2.645927 4.495318 5.140600 5.978474 4.132538 35 H 6.304419 4.871094 5.720396 4.863684 6.451939 36 H 5.961991 5.803218 4.323641 6.375146 6.415323 37 H 6.876083 4.697957 5.949127 5.370963 7.496853 38 H 3.671577 5.579677 5.076612 5.535160 3.129976 39 H 4.555932 7.206244 3.375133 7.309501 4.105614 40 H 4.635988 8.529823 2.164050 9.964618 5.931037 41 H 5.521539 9.389704 2.146654 9.745897 5.206114 42 H 1.080771 6.920732 4.803321 8.244952 3.149573 43 H 7.583073 1.081193 9.807274 2.945886 8.443039 44 H 3.134992 8.478629 5.778326 8.577520 1.081206 45 H 9.134288 2.739055 11.322261 2.164495 9.572809 46 H 7.320720 4.028622 8.747653 2.148062 6.997348 47 H 10.884105 5.077083 13.148052 3.409860 10.945626 48 H 9.436490 5.892735 11.026431 3.411010 8.801817 26 27 28 29 30 26 C 0.000000 27 C 2.417940 0.000000 28 C 1.385735 2.792174 0.000000 29 C 2.792988 1.386319 2.430763 0.000000 30 C 2.411910 2.411233 1.403333 1.402399 0.000000 31 C 3.717296 3.717370 2.451738 2.451646 1.428608 32 H 6.810458 6.134061 8.076499 7.512425 8.386182 33 H 5.729620 4.906420 6.822858 6.145473 7.004225 34 H 7.021972 6.423960 8.241386 7.736655 8.559299 35 H 6.187029 4.660610 7.124900 5.841201 6.979277 36 H 7.660853 6.340149 8.715155 7.574124 8.680061 37 H 6.510604 5.574717 7.607256 6.819009 7.744502 38 H 6.873867 5.161166 7.720466 6.236868 7.446113 39 H 8.703668 6.880700 9.574872 7.945375 9.240727 40 H 11.149238 10.189460 12.374579 11.513437 12.544543 41 H 11.132873 9.363510 12.047627 10.425951 11.728978 42 H 9.276972 8.527171 10.405398 9.740629 10.618774 43 H 2.927964 4.310983 4.259816 5.312130 5.292809 44 H 9.750022 8.193907 10.476211 9.039275 10.153163 45 H 1.085303 3.406865 2.133621 3.878159 3.390405 46 H 3.396400 1.084728 3.876805 2.149304 3.399100 47 H 2.149403 3.877378 1.085233 3.412903 2.159828 48 H 3.878307 2.150608 3.412992 1.085339 2.158811 31 32 33 34 35 31 C 0.000000 32 H 9.784960 0.000000 33 H 8.318913 3.301805 0.000000 34 H 9.922123 2.578361 1.778534 0.000000 35 H 8.218608 3.061679 4.287949 4.726942 0.000000 36 H 9.954998 2.501475 4.742698 4.520617 1.775696 37 H 9.050480 2.484153 4.905655 4.855737 1.774314 38 H 8.611089 4.033207 2.565782 3.473814 3.486018 39 H 10.380455 4.308794 4.507670 4.621799 3.489834 40 H 13.894150 4.521025 6.126047 4.662965 6.454442 41 H 12.859116 5.807007 6.570268 6.160421 5.525927 42 H 11.901677 4.726292 3.641537 2.544442 6.711381 43 H 6.626890 5.172536 4.590415 5.260867 5.933794 44 H 11.144235 6.857559 4.779704 5.184148 7.047439 45 H 4.583165 6.842898 5.942497 7.045619 6.646644 46 H 4.597877 5.562365 4.407352 5.911259 3.817578 47 H 2.673538 8.957450 7.718337 9.087702 8.140921 48 H 2.673379 8.041165 6.631518 8.262500 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982580 4.821385 0.000000 39 H 3.131183 4.670258 2.395828 0.000000 40 H 4.963692 6.182542 6.006927 4.954179 0.000000 41 H 4.503677 6.273010 4.732689 2.501318 4.303080 42 H 6.195947 7.015808 4.497014 5.225885 4.232308 43 H 6.849276 5.675126 6.556695 8.261008 9.374959 44 H 7.091449 8.242700 3.648800 4.462528 6.722406 45 H 7.969772 6.712152 7.409252 9.222991 11.206578 46 H 5.513472 4.975510 4.239435 5.852910 9.414869 47 H 9.700056 8.515765 8.756301 10.637374 13.289616 48 H 7.821688 7.238840 6.321148 7.909313 11.838573 41 42 43 44 45 41 H 0.000000 42 H 5.990920 0.000000 43 H 10.432605 7.585300 0.000000 44 H 5.411470 4.166686 9.274814 0.000000 45 H 11.589550 9.336320 2.281934 10.236824 0.000000 46 H 8.334083 7.931219 4.777160 7.397458 4.298750 47 H 13.104857 11.244097 4.716784 11.428117 2.459642 48 H 10.351390 10.131483 6.331921 8.991439 4.963447 46 47 48 46 H 0.000000 47 H 4.962025 0.000000 48 H 2.485008 4.307443 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865567 0.0628237 0.0601987 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3036644188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2494004429 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000002 0.000005 0.000003 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3132 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001464 -0.000003496 -0.000000835 2 9 0.000000754 -0.000001263 0.000002312 3 9 0.000004194 0.000001275 0.000004083 4 8 -0.000003022 0.000000566 0.000003753 5 7 0.000007097 -0.000003956 -0.000000044 6 7 0.000001566 -0.000001340 -0.000003539 7 7 0.000000296 -0.000000102 0.000002226 8 7 -0.000003416 -0.000004025 0.000004130 9 7 0.000001706 0.000002302 -0.000004708 10 6 0.000003452 0.000002226 -0.000003098 11 6 -0.000001059 -0.000002029 0.000001144 12 6 -0.000002866 0.000000808 0.000001965 13 6 0.000000803 0.000000279 0.000002831 14 6 0.000000109 0.000000080 -0.000003306 15 6 -0.000001386 0.000001057 0.000000485 16 6 -0.000003617 -0.000000427 -0.000000938 17 6 -0.000002405 0.000000971 0.000000016 18 6 -0.000001333 -0.000002433 -0.000002278 19 6 0.000005937 -0.000000253 0.000006327 20 6 0.000001639 0.000002021 0.000002399 21 6 -0.000003870 0.000005131 0.000003657 22 6 0.000001786 0.000000806 -0.000001848 23 6 -0.000008481 0.000000429 -0.000002214 24 6 0.000001583 0.000000011 -0.000000333 25 6 0.000001057 0.000000986 0.000006086 26 6 0.000000888 -0.000001507 -0.000000921 27 6 0.000000406 0.000001788 -0.000006090 28 6 0.000002049 -0.000001009 -0.000000392 29 6 -0.000002725 0.000000978 -0.000003039 30 6 0.000000217 0.000001413 -0.000004486 31 6 -0.000004667 -0.000001281 -0.000000151 32 1 0.000001480 -0.000001070 -0.000002071 33 1 0.000000185 -0.000000934 0.000000386 34 1 0.000002048 -0.000000589 0.000001381 35 1 -0.000000565 0.000000814 -0.000001558 36 1 -0.000000054 0.000001240 -0.000000186 37 1 -0.000000565 0.000000968 -0.000001308 38 1 -0.000001091 -0.000000216 0.000001089 39 1 -0.000000863 0.000001649 0.000001157 40 1 -0.000000758 -0.000000714 0.000001314 41 1 -0.000001798 0.000001929 0.000001691 42 1 0.000002378 -0.000001422 0.000002871 43 1 0.000001206 -0.000002369 -0.000001817 44 1 0.000000027 0.000000170 0.000003931 45 1 0.000001056 -0.000000972 -0.000003815 46 1 -0.000000260 0.000000691 -0.000000560 47 1 0.000000490 -0.000000779 -0.000003616 48 1 -0.000001072 0.000001595 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008481 RMS 0.000002434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005074 RMS 0.000000976 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.68D-09 DEPred=-1.64D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.46D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00286 0.00376 0.00601 0.00679 Eigenvalues --- 0.00860 0.01025 0.01254 0.01377 0.01518 Eigenvalues --- 0.01809 0.01852 0.01863 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02143 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02199 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02429 0.02481 0.02513 0.02753 0.03955 Eigenvalues --- 0.04504 0.04915 0.05208 0.05586 0.05640 Eigenvalues --- 0.05663 0.05709 0.05978 0.06646 0.06732 Eigenvalues --- 0.07503 0.07900 0.08526 0.09206 0.12777 Eigenvalues --- 0.14906 0.15755 0.15945 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16017 Eigenvalues --- 0.16060 0.16127 0.16329 0.16562 0.17016 Eigenvalues --- 0.17482 0.19285 0.20448 0.21998 0.22308 Eigenvalues --- 0.22715 0.22815 0.23450 0.23923 0.24224 Eigenvalues --- 0.24498 0.24808 0.24830 0.24979 0.25008 Eigenvalues --- 0.25165 0.25278 0.25877 0.26125 0.27421 Eigenvalues --- 0.27863 0.28773 0.29501 0.30811 0.31800 Eigenvalues --- 0.32501 0.33112 0.34182 0.34244 0.34453 Eigenvalues --- 0.34463 0.34604 0.34690 0.34841 0.35341 Eigenvalues --- 0.35343 0.35403 0.35416 0.35487 0.35522 Eigenvalues --- 0.35573 0.35887 0.35920 0.36056 0.36192 Eigenvalues --- 0.36954 0.41265 0.41557 0.42280 0.42774 Eigenvalues --- 0.43097 0.44257 0.45052 0.45628 0.46153 Eigenvalues --- 0.46547 0.46797 0.47390 0.47500 0.48157 Eigenvalues --- 0.48277 0.49105 0.49350 0.49867 0.52055 Eigenvalues --- 0.52988 0.53738 0.55976 0.57246 0.60911 Eigenvalues --- 0.63520 0.65450 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.07725019D-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= 1.25393704D-03 Quartic linear search produced a step of -0.02650. Iteration 1 RMS(Cart)= 0.00010240 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 3.30567 0.00000 0.00000 -0.00001 -0.00001 3.30566 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53723 -0.00001 -0.00000 -0.00001 -0.00001 2.53722 R5 2.66272 -0.00000 -0.00000 -0.00000 -0.00000 2.66272 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73015 -0.00000 0.00000 -0.00001 -0.00001 2.73015 R9 2.53380 0.00000 -0.00000 0.00001 0.00001 2.53380 R10 2.45188 0.00000 -0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50204 -0.00000 0.00000 -0.00001 -0.00001 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92865 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00001 0.00001 2.89073 R20 2.83984 -0.00000 -0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05754 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00001 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61881 -0.00000 0.00000 -0.00001 -0.00001 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00001 0.00001 2.77365 R34 2.62428 0.00000 -0.00000 0.00001 0.00001 2.62429 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00001 0.00001 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00001 0.00001 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.69968 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.85988 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09158 0.00000 -0.00000 0.00000 0.00000 2.09158 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26715 -0.00000 0.00000 -0.00001 -0.00001 2.26714 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00001 -0.00001 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90089 -0.00000 0.00000 -0.00001 -0.00001 1.90089 A11 1.93601 -0.00000 -0.00000 -0.00001 -0.00001 1.93600 A12 1.92265 0.00000 0.00000 0.00001 0.00001 1.92266 A13 1.90947 -0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 -0.00000 0.00001 0.00001 1.94615 A17 1.85774 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00001 -0.00001 1.90704 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88363 A21 1.91750 -0.00000 -0.00000 -0.00001 -0.00001 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A24 1.89967 0.00000 0.00000 -0.00000 -0.00000 1.89967 A25 1.95496 0.00000 0.00000 0.00000 0.00000 1.95496 A26 1.90670 -0.00000 -0.00000 0.00000 0.00000 1.90671 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.03460 -0.00000 -0.00000 0.00000 0.00000 2.03460 A30 1.92308 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92279 -0.00000 0.00000 -0.00001 -0.00001 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89646 0.00000 -0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 0.00000 1.98366 A37 2.12109 0.00000 -0.00000 0.00001 0.00001 2.12110 A38 2.17839 -0.00000 0.00000 -0.00001 -0.00001 2.17838 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04590 -0.00000 -0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15536 A42 2.13213 0.00000 -0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 -0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 A49 2.11131 0.00000 -0.00000 0.00001 0.00001 2.11132 A50 2.12330 -0.00000 0.00000 -0.00001 -0.00001 2.12329 A51 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21506 0.00000 0.00000 -0.00000 -0.00000 2.21506 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25262 0.00000 -0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08508 0.00000 -0.00000 0.00000 0.00000 2.08509 A62 2.12936 -0.00000 -0.00000 -0.00000 -0.00000 2.12936 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 -0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00001 0.00001 2.00360 A67 2.12245 -0.00000 0.00000 -0.00001 -0.00001 2.12244 A68 2.15712 -0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 -0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A81 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A82 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A84 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 A85 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D1 0.00512 0.00000 0.00000 0.00002 0.00002 0.00514 D2 -3.12622 0.00000 0.00000 -0.00001 -0.00001 -3.12623 D3 -0.00434 -0.00000 -0.00000 -0.00002 -0.00002 -0.00436 D4 3.12612 -0.00000 -0.00000 0.00001 0.00000 3.12613 D5 -2.85261 -0.00000 0.00000 -0.00005 -0.00005 -2.85267 D6 -0.76810 0.00000 0.00000 -0.00004 -0.00004 -0.76814 D7 1.34191 -0.00000 0.00000 -0.00005 -0.00005 1.34185 D8 3.00606 -0.00000 0.00000 -0.00007 -0.00006 3.00600 D9 0.01324 -0.00000 -0.00000 -0.00001 -0.00001 0.01323 D10 -1.01194 0.00000 -0.00000 0.00001 0.00001 -1.01193 D11 1.06783 -0.00000 -0.00000 0.00001 0.00001 1.06784 D12 3.13581 -0.00000 -0.00000 0.00001 0.00001 3.13582 D13 1.94661 -0.00000 0.00000 -0.00006 -0.00006 1.94655 D14 -2.25680 -0.00000 0.00000 -0.00006 -0.00006 -2.25687 D15 -0.18882 -0.00000 0.00000 -0.00006 -0.00006 -0.18888 D16 -0.02051 0.00000 0.00000 0.00002 0.00002 -0.02049 D17 3.12959 0.00000 -0.00000 0.00001 0.00001 3.12960 D18 -2.99373 0.00000 -0.00000 0.00009 0.00009 -2.99364 D19 0.15638 0.00000 -0.00000 0.00008 0.00008 0.15646 D20 -0.00434 -0.00000 -0.00000 -0.00002 -0.00002 -0.00436 D21 3.12661 -0.00000 -0.00000 0.00001 0.00001 3.12662 D22 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00089 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00206 -0.00000 -0.00000 -0.00001 -0.00001 -0.00207 D25 3.13242 0.00000 0.00000 0.00001 0.00001 3.13243 D26 0.01778 -0.00000 -0.00000 -0.00003 -0.00003 0.01775 D27 -3.13278 -0.00000 0.00000 -0.00002 -0.00002 -3.13280 D28 -0.00971 0.00000 0.00000 0.00002 0.00003 -0.00968 D29 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D30 -0.93555 0.00000 0.00000 0.00001 0.00001 -0.93554 D31 1.22205 0.00000 -0.00000 0.00001 0.00001 1.22206 D32 -3.01103 0.00000 0.00000 0.00001 0.00001 -3.01101 D33 -3.00615 0.00000 -0.00000 0.00001 0.00001 -3.00615 D34 -0.84855 -0.00000 -0.00000 0.00001 0.00001 -0.84854 D35 1.20155 0.00000 -0.00000 0.00001 0.00001 1.20157 D36 1.16989 -0.00000 -0.00000 0.00000 0.00000 1.16990 D37 -2.95569 -0.00000 -0.00000 0.00001 0.00001 -2.95569 D38 -0.90559 0.00000 -0.00000 0.00001 0.00001 -0.90558 D39 1.23680 -0.00000 -0.00000 0.00003 0.00003 1.23682 D40 -0.84429 -0.00000 -0.00000 0.00003 0.00003 -0.84426 D41 -2.95449 -0.00000 -0.00000 0.00003 0.00003 -2.95447 D42 -2.98923 0.00000 -0.00000 0.00003 0.00003 -2.98919 D43 1.21287 0.00000 -0.00000 0.00004 0.00004 1.21291 D44 -0.89733 0.00000 -0.00000 0.00003 0.00003 -0.89730 D45 -0.88572 0.00000 -0.00000 0.00004 0.00004 -0.88568 D46 -2.96681 0.00000 -0.00000 0.00004 0.00004 -2.96676 D47 1.20617 0.00000 -0.00000 0.00004 0.00004 1.20621 D48 -3.05638 0.00000 0.00000 0.00002 0.00002 -3.05635 D49 0.07410 0.00000 0.00000 0.00002 0.00002 0.07412 D50 1.15644 0.00000 0.00000 0.00002 0.00002 1.15646 D51 -1.99626 0.00000 0.00000 0.00002 0.00002 -1.99625 D52 -0.95503 -0.00000 0.00000 0.00001 0.00001 -0.95502 D53 2.17545 -0.00000 0.00000 0.00000 0.00000 2.17545 D54 1.11579 0.00000 -0.00000 0.00002 0.00002 1.11581 D55 -0.98270 -0.00000 -0.00000 0.00002 0.00002 -0.98268 D56 -3.07512 0.00000 -0.00000 0.00002 0.00002 -3.07510 D57 -1.05334 -0.00000 0.00000 0.00001 0.00001 -1.05333 D58 3.13136 -0.00000 0.00000 0.00001 0.00001 3.13137 D59 1.03894 0.00000 0.00000 0.00001 0.00001 1.03895 D60 -3.12171 0.00000 -0.00000 0.00002 0.00002 -3.12169 D61 1.06298 -0.00000 -0.00000 0.00002 0.00002 1.06300 D62 -1.02944 0.00000 -0.00000 0.00002 0.00002 -1.02941 D63 1.87970 0.00000 0.00000 -0.00004 -0.00003 1.87967 D64 -1.25045 -0.00000 0.00000 -0.00007 -0.00007 -1.25052 D65 -2.23733 0.00000 0.00000 -0.00003 -0.00003 -2.23736 D66 0.91570 -0.00000 -0.00000 -0.00006 -0.00006 0.91564 D67 -0.15470 -0.00000 0.00000 -0.00004 -0.00004 -0.15474 D68 2.99833 -0.00000 -0.00000 -0.00007 -0.00007 2.99826 D69 -0.00710 0.00000 0.00000 -0.00000 -0.00000 -0.00710 D70 3.12642 0.00000 0.00000 -0.00000 -0.00000 3.12642 D71 -3.13801 0.00000 -0.00000 0.00000 0.00000 -3.13801 D72 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D73 -3.12865 0.00000 -0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 -0.00000 0.00000 0.00000 0.01955 D75 0.00249 -0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00297 0.00000 0.00000 0.00001 0.00001 0.00299 D86 -3.12631 -0.00000 0.00000 -0.00001 -0.00001 -3.12632 D87 3.13040 0.00000 0.00000 0.00002 0.00002 3.13041 D88 0.00111 -0.00000 -0.00000 -0.00001 -0.00001 0.00110 D89 -2.96699 -0.00000 0.00000 -0.00007 -0.00007 -2.96706 D90 0.17669 -0.00000 0.00000 -0.00008 -0.00007 0.17662 D91 0.18930 0.00000 0.00000 -0.00008 -0.00007 0.18923 D92 -2.95021 -0.00000 0.00000 -0.00008 -0.00007 -2.95028 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 -0.00000 0.00000 0.00000 3.13991 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13160 -0.00000 0.00000 -0.00000 -0.00000 -3.13161 D102 0.02267 -0.00000 0.00000 -0.00001 -0.00001 0.02266 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12100 0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13332 0.00000 -0.00000 0.00000 0.00000 3.13332 D106 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D107 -0.00625 -0.00000 -0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 -0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12481 0.00000 -0.00000 0.00001 0.00001 3.12482 D112 -0.01050 0.00000 -0.00000 0.00000 0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D116 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000571 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-7.212896D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761147 -1.634775 2.626952 2 9 0 -3.562371 -1.015006 1.752437 3 9 0 -6.954012 -0.905543 -1.479222 4 8 0 -0.769897 0.274315 -1.204709 5 7 0 -2.137270 1.986080 0.763240 6 7 0 1.555932 -1.069007 0.257778 7 7 0 -1.854244 2.696350 -0.350364 8 7 0 -3.724911 3.486111 0.631298 9 7 0 8.612396 0.930813 -1.744815 10 6 0 -1.497531 -0.216633 -0.102467 11 6 0 -0.873351 -1.583238 0.304563 12 6 0 -1.380371 0.793562 1.066975 13 6 0 -2.971701 -0.418642 -0.466272 14 6 0 -0.802387 -2.536800 -0.889461 15 6 0 0.488923 -1.406996 0.914061 16 6 0 -3.934265 -0.801759 0.468460 17 6 0 -3.417920 -0.209632 -1.772290 18 6 0 2.655395 -0.964922 1.078224 19 6 0 -5.274565 -0.971981 0.160088 20 6 0 -4.752625 -0.369361 -2.133791 21 6 0 -3.259194 2.458970 1.324924 22 6 0 2.411240 -1.234955 2.402455 23 6 0 -5.660660 -0.748131 -1.154957 24 6 0 3.942425 -0.572231 0.492019 25 6 0 -2.835107 3.584361 -0.383982 26 6 0 5.139113 -0.645925 1.221763 27 6 0 3.981852 -0.107910 -0.831954 28 6 0 6.341837 -0.258914 0.652610 29 6 0 5.179231 0.280263 -1.412886 30 6 0 6.366880 0.207763 -0.670620 31 6 0 7.604481 0.606100 -1.262721 32 1 0 -1.531716 -2.009339 1.068511 33 1 0 -0.329636 1.063262 1.196331 34 1 0 -1.763206 0.383657 2.000196 35 1 0 -0.133407 -2.135742 -1.652265 36 1 0 -1.793980 -2.674961 -1.328476 37 1 0 -0.424998 -3.512005 -0.571030 38 1 0 -0.984540 1.224149 -1.279237 39 1 0 -2.686382 0.080386 -2.518317 40 1 0 -5.988802 -1.266159 0.920393 41 1 0 -5.089285 -0.205162 -3.151663 42 1 0 -3.685032 2.036151 2.223785 43 1 0 3.094498 -1.210705 3.240040 44 1 0 -2.899923 4.327720 -1.166429 45 1 0 5.137004 -1.019654 2.240685 46 1 0 3.056174 -0.054125 -1.394857 47 1 0 7.263698 -0.320237 1.221944 48 1 0 5.202660 0.641254 -2.436165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770183 4.686025 0.000000 4 O 4.546465 4.266729 6.301643 0.000000 5 N 4.998483 3.466402 6.049059 2.944940 0.000000 6 N 2.562180 5.332350 8.686946 3.058244 4.819625 7 N 5.870547 4.594958 6.344728 2.787825 1.350815 8 N 7.094422 4.641490 5.845341 4.734836 2.188174 9 N 9.345411 12.815691 15.676600 9.420728 11.088699 10 C 3.816082 2.888189 5.669500 1.409049 2.451664 11 C 2.840375 3.106454 6.373037 2.395643 3.814172 12 C 3.593946 2.915802 6.358895 2.408909 1.444732 13 C 4.998116 2.372175 4.137866 2.423514 2.826776 14 C 3.952651 4.112542 6.391502 2.828922 4.996977 15 C 1.749281 4.155661 7.834318 2.983391 4.293321 16 C 5.234491 1.353654 3.594872 3.737734 3.329885 17 C 6.232893 3.618452 3.615816 2.751069 3.590282 18 C 2.536817 6.254414 9.944081 4.298850 5.637133 19 C 6.553971 2.338597 2.347827 4.869082 4.353911 20 C 7.393756 4.115378 2.358401 4.140005 4.558615 21 C 5.883636 3.513288 5.730171 4.167537 1.340831 22 C 1.712619 6.012897 10.143169 5.040750 5.809565 23 C 7.505237 3.595411 1.342641 4.996743 4.854860 24 C 3.975861 7.622774 11.078322 5.079518 6.601607 25 C 7.016990 5.123219 6.190651 3.986865 2.087486 26 C 4.703081 8.725461 12.393804 6.453758 7.751351 27 C 4.966718 8.026033 10.984002 4.781648 6.661314 28 C 6.077428 9.993730 13.481188 7.369581 8.771972 29 C 6.285470 9.386831 12.191231 5.952772 7.821542 30 C 6.759672 10.293512 13.391768 7.157043 8.805619 31 C 8.184271 11.679801 14.638362 8.381148 10.045425 32 H 2.797545 2.362205 6.091847 3.311038 4.052562 33 H 3.242820 3.883173 7.410609 2.565397 2.075260 34 H 3.292301 2.292300 6.380662 3.357087 2.058578 35 H 4.400329 4.960428 6.932819 2.532548 5.180690 36 H 4.822455 3.921056 5.457059 3.124467 5.120393 37 H 3.893330 4.634287 7.088476 3.854442 5.911099 38 H 5.145792 4.566189 6.341149 0.976632 2.465976 39 H 6.426587 4.495173 4.501604 2.331542 3.834293 40 H 6.972090 2.577391 2.611479 5.841754 5.043417 41 H 8.346481 5.199761 2.600923 4.762105 5.370512 42 H 5.779857 3.089785 5.749091 4.832872 2.128677 43 H 2.449539 6.823868 11.105724 6.074095 6.612516 44 H 7.958927 6.123997 6.627255 4.579145 3.128664 45 H 4.435730 8.713067 12.650826 6.959639 8.008267 46 H 4.892908 7.391475 10.046684 3.844847 5.982615 47 H 6.781241 10.861303 14.483859 8.413132 9.690599 48 H 7.109325 9.854611 12.291989 6.109219 8.119071 6 7 8 9 10 6 N 0.000000 7 N 5.116351 0.000000 8 N 6.983976 2.255388 0.000000 9 N 7.602851 10.705707 12.821256 0.000000 10 C 3.190604 2.945194 4.382915 10.306530 0.000000 11 C 2.483553 4.439139 5.825500 10.024959 1.556562 12 C 3.570132 2.419506 3.596735 10.381734 1.549779 13 C 4.631056 3.311393 4.125420 11.732306 1.531776 14 C 3.005369 5.364968 6.865079 10.069464 2.546716 15 C 1.297479 4.891488 6.463657 8.861477 2.529090 16 C 5.500734 4.151353 4.296066 12.857648 2.570215 17 C 5.440487 3.593283 4.419276 12.084282 2.544848 18 C 1.375785 5.981858 7.792288 6.859243 4.381868 19 C 6.831885 5.041410 4.743212 14.145564 3.860761 20 C 6.782846 4.580372 4.854543 13.433746 3.839953 21 C 6.063898 2.199278 1.324019 12.356909 3.507100 22 C 2.314894 6.420867 7.942155 7.768187 4.752905 23 C 7.360569 5.196212 4.986646 14.383564 4.326878 24 C 2.448879 6.707802 8.676266 5.391771 5.483885 25 C 6.430157 1.323550 1.353587 11.829561 4.039296 26 C 3.734629 7.908820 9.797616 4.832223 6.781071 27 C 2.827775 6.492752 8.628575 4.832618 5.528799 28 C 4.870014 8.770137 10.740814 3.509777 7.875762 29 C 4.211881 7.512403 9.681936 3.509988 6.822262 30 C 5.063327 8.595494 10.690500 2.592111 7.896320 31 C 6.457774 9.729801 11.842166 1.163506 9.212475 32 H 3.327925 4.925519 5.933062 10.929881 2.141530 33 H 2.997135 2.717292 4.209199 9.414234 2.165406 34 H 4.020315 3.298783 3.917574 11.044347 2.202753 35 H 2.764065 5.292008 7.051156 9.268300 2.818810 36 H 4.039455 5.459974 6.747445 11.021234 2.763034 37 H 3.252575 6.374568 7.829984 10.138584 3.497050 38 H 3.751663 1.945910 4.034384 9.612699 1.929715 39 H 5.198561 3.497962 4.753691 11.357108 2.708859 40 H 7.576341 5.866078 5.271893 15.004166 4.724327 41 H 7.518605 5.170254 5.458737 13.820482 4.711520 42 H 6.401164 3.227056 2.154063 12.969128 3.907895 43 H 3.358743 7.255766 8.681587 7.738351 5.766044 44 H 7.141965 2.102563 2.149588 12.016946 4.873383 45 H 4.093707 8.330653 10.071027 5.636212 7.081826 46 H 2.451920 5.724359 7.913387 5.653687 4.736340 47 H 5.836855 9.731846 11.644170 3.490813 8.861374 48 H 4.845714 7.640280 9.859212 3.491147 7.146655 11 12 13 14 15 11 C 0.000000 12 C 2.547061 0.000000 13 C 2.520623 2.520440 0.000000 14 C 1.529710 3.905511 3.061307 0.000000 15 C 1.502777 2.891384 3.854619 2.489304 0.000000 16 C 3.163347 3.070122 1.395361 3.829226 4.486588 17 C 3.560188 3.635853 1.395879 3.610555 4.890152 18 C 3.665094 4.402250 5.860725 4.277715 2.217201 19 C 4.445806 4.370851 2.449836 4.852895 5.828852 20 C 4.740025 4.792639 2.440233 4.674455 6.151416 21 C 4.803419 2.523905 3.401719 5.991421 5.400268 22 C 3.912926 4.502745 6.154025 4.781100 2.437256 23 C 5.074045 5.063069 2.795237 5.183883 6.521681 24 C 4.924325 5.525226 6.981909 5.318013 3.577936 25 C 5.570158 3.465558 4.006178 6.469627 6.135776 26 C 6.153823 6.678305 8.287727 6.582864 4.722094 27 C 5.200121 5.759516 6.970092 5.365795 4.115428 28 C 7.343971 7.804608 9.381866 7.655501 5.970180 29 C 6.561708 7.031469 8.235426 6.632464 5.500956 30 C 7.521942 7.961300 9.361796 7.679772 6.298336 31 C 8.895123 9.283867 10.655517 8.982905 7.708573 32 H 1.094816 2.806984 2.638073 2.154946 2.114156 33 H 2.845142 1.092482 3.455546 4.187418 2.617612 34 H 2.745121 1.088800 2.861400 4.219284 3.075421 35 H 2.163783 4.186886 3.522914 1.090987 2.739416 36 H 2.169386 4.235553 2.687265 1.093196 3.442144 37 H 2.165139 4.704647 4.008187 1.093090 2.733461 38 H 3.225245 2.418015 2.703420 3.785477 3.728884 39 H 3.744780 3.881829 2.131038 3.612793 4.906739 40 H 5.162134 5.049909 3.426956 5.638174 6.479260 41 H 5.623050 5.705295 3.426523 5.378809 7.006492 42 H 4.968797 2.862464 3.710965 6.238095 5.567095 43 H 4.949710 5.363185 7.152824 5.830697 3.498246 44 H 6.419520 4.448303 4.798263 7.183175 6.978516 45 H 6.339602 6.865969 8.569710 6.883016 4.849187 46 H 4.546139 5.144135 6.109862 4.616015 3.708388 47 H 8.285429 8.716909 10.374158 8.627452 6.868291 48 H 7.026939 7.458651 8.474906 6.967992 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374486 0.000000 18 C 6.619823 6.751374 0.000000 19 C 1.385811 2.786107 7.982938 0.000000 20 C 2.761954 1.391989 8.096326 2.428468 0.000000 21 C 3.438257 4.091377 6.838587 4.146081 4.710892 22 C 6.647815 7.242851 1.373360 8.010554 8.523365 23 C 2.370400 2.387670 8.613412 1.388712 1.387844 24 C 7.880069 7.709296 1.467750 9.231625 9.085149 25 C 4.601397 4.081844 7.278712 5.196847 4.729760 26 C 9.105929 9.076206 2.508230 10.472734 10.449053 27 C 8.052169 7.459974 2.478455 9.349440 8.834831 28 C 10.292078 10.056611 3.777493 11.648684 11.439551 29 C 9.368354 8.618594 3.758439 10.645385 9.979152 30 C 10.412984 9.855465 4.267173 11.730521 11.230197 31 C 11.752520 11.064285 5.695751 13.053143 12.426116 32 H 2.755096 3.855756 4.315415 3.988767 4.828925 33 H 4.123282 4.468833 3.610802 5.446865 5.718825 34 H 2.909455 4.161937 4.710917 4.189677 5.156890 35 H 4.552308 3.809505 4.074777 5.574090 4.968817 36 H 3.364325 2.985297 5.339791 4.150956 3.836392 37 H 4.554221 4.615872 4.323943 5.523094 5.571965 38 H 3.982415 2.867083 4.857858 5.029807 4.179474 39 H 3.355030 1.084350 6.523983 3.870403 2.149301 40 H 2.154306 3.869913 8.650885 1.083854 3.414736 41 H 3.846464 2.167061 8.857158 3.404415 1.084604 42 H 3.346195 4.591678 7.107726 3.979236 5.090650 43 H 7.566532 8.278719 2.219611 8.921004 9.547945 44 H 5.482178 4.606838 7.994504 5.956963 5.141096 45 H 9.245333 9.484030 2.740929 10.617529 10.833452 46 H 7.273043 6.486951 2.665765 8.524173 7.850016 47 H 11.233610 11.093901 4.655398 12.600014 12.476193 48 H 9.695490 8.687873 4.628098 10.913996 10.011017 21 22 23 24 25 21 C 0.000000 22 C 6.852736 0.000000 23 C 4.711936 8.834464 0.000000 24 C 7.857814 2.536434 9.744882 0.000000 25 C 2.089668 7.649458 5.229592 7.998724 0.000000 26 C 8.954472 3.030228 11.058677 1.403573 9.168529 27 C 7.979584 3.768084 9.669140 1.403585 7.765596 28 C 10.000935 4.411826 12.147698 2.425105 10.003079 29 C 9.135063 4.951211 10.891619 2.425922 8.729566 30 C 10.085209 5.212706 12.075183 2.799660 9.806128 31 C 11.320268 6.617609 13.334524 4.228265 10.891612 32 H 4.797470 4.233909 4.856195 5.688923 5.924360 33 H 3.247592 3.774777 6.101600 4.628325 3.889822 34 H 2.645921 4.495300 5.140630 5.978507 4.132527 35 H 6.304410 4.871078 5.720429 4.863633 6.451923 36 H 5.961932 5.803218 4.323656 6.375109 6.415226 37 H 6.876035 4.697958 5.949129 5.370915 7.496801 38 H 3.671579 5.579729 5.076557 5.535279 3.129965 39 H 4.555905 7.206238 3.375133 7.309522 4.105526 40 H 4.635838 8.529842 2.164049 9.964654 5.930829 41 H 5.521473 9.389706 2.146654 9.745919 5.205944 42 H 1.080771 6.920737 4.803252 8.245046 3.149567 43 H 7.583112 1.081193 9.807281 2.945887 8.443128 44 H 3.134986 8.478723 5.778067 8.577744 1.081206 45 H 9.134309 2.739035 11.322264 2.164495 9.572899 46 H 7.320979 4.028632 8.747708 2.148063 6.997689 47 H 10.884203 5.077072 13.148072 3.409860 10.945810 48 H 9.436782 5.892744 11.026496 3.411011 8.802218 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385734 2.792178 0.000000 29 C 2.792993 1.386317 2.430769 0.000000 30 C 2.411909 2.411231 1.403336 1.402400 0.000000 31 C 3.717293 3.717366 2.451736 2.451644 1.428605 32 H 6.810459 6.134056 8.076497 7.512418 8.386175 33 H 5.729675 4.906579 6.822927 6.145625 7.004335 34 H 7.021966 6.424049 8.241396 7.736747 8.559351 35 H 6.187007 4.660512 7.124866 5.841105 6.979210 36 H 7.660841 6.340073 8.715131 7.574044 8.680006 37 H 6.510595 5.574609 7.607230 6.818900 7.744429 38 H 6.873958 5.161347 7.720577 6.237055 7.446263 39 H 8.703683 6.880743 9.574896 7.945426 9.240766 40 H 11.149261 10.189515 12.374608 11.513496 12.544586 41 H 11.132890 9.363548 12.047653 10.425996 11.729015 42 H 9.277021 8.527348 10.405481 9.740825 10.618923 43 H 2.927946 4.310997 4.259802 5.312139 5.292806 44 H 9.750215 8.194237 10.476462 9.039656 10.153498 45 H 1.085302 3.406870 2.133619 3.878163 3.390404 46 H 3.396403 1.084727 3.876808 2.149305 3.399099 47 H 2.149404 3.877383 1.085233 3.412907 2.159830 48 H 3.878312 2.150607 3.412998 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784951 0.000000 33 H 8.319023 3.301849 0.000000 34 H 9.922180 2.578382 1.778535 0.000000 35 H 8.218537 3.061678 4.287964 4.726954 0.000000 36 H 9.954936 2.501475 4.742706 4.520635 1.775697 37 H 9.050401 2.484135 4.905683 4.855738 1.774315 38 H 8.611245 4.033208 2.565779 3.473820 3.486036 39 H 10.380499 4.308774 4.507650 4.621816 3.489836 40 H 13.894196 4.521047 6.126052 4.662996 6.454487 41 H 12.859158 5.806997 6.570252 6.160451 5.525944 42 H 11.901843 4.726248 3.641547 2.544434 6.711371 43 H 6.626883 5.172544 4.590464 5.260845 5.933778 44 H 11.144605 6.857496 4.779717 5.184136 7.047410 45 H 4.583162 6.842901 5.942505 7.045567 6.646649 46 H 4.597874 5.562354 4.407552 5.911384 3.817436 47 H 2.673536 8.957451 7.718384 9.087692 8.140903 48 H 2.673378 8.041158 6.631697 8.262623 6.066285 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982546 4.821390 0.000000 39 H 3.131141 4.670231 2.395783 0.000000 40 H 4.963735 6.182563 6.006883 4.954179 0.000000 41 H 4.503660 6.272994 4.732635 2.501321 4.303079 42 H 6.195903 7.015758 4.497018 5.225882 4.232191 43 H 6.849277 5.675129 6.556747 8.261003 9.374976 44 H 7.091326 8.242636 3.648777 4.462403 6.722163 45 H 7.969786 6.712184 7.409305 9.222991 11.206583 46 H 5.513364 4.975357 4.239661 5.852966 9.414935 47 H 9.700047 8.515761 8.756396 10.637394 13.289638 48 H 7.821587 7.238703 6.321368 7.909381 11.838646 41 42 43 44 45 41 H 0.000000 42 H 5.990897 0.000000 43 H 10.432607 7.585307 0.000000 44 H 5.411236 4.166681 9.274923 0.000000 45 H 11.589556 9.336303 2.281894 10.236945 0.000000 46 H 8.334128 7.931437 4.777176 7.397827 4.298751 47 H 13.104880 11.244152 4.716765 11.428344 2.459643 48 H 10.351448 10.131729 6.331935 8.991892 4.963451 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485010 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865652 0.0628226 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3045074311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2502429872 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000003 -0.000003 0.000003 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001598 -0.000001629 0.000000688 2 9 0.000001271 -0.000001203 0.000002129 3 9 0.000002171 0.000001227 0.000003306 4 8 -0.000001033 0.000000562 0.000002999 5 7 0.000004705 -0.000001755 0.000002911 6 7 -0.000000218 -0.000000016 -0.000002624 7 7 -0.000002699 0.000000484 0.000004239 8 7 0.000000494 -0.000000449 0.000005398 9 7 0.000000789 0.000001609 -0.000003840 10 6 0.000001628 0.000002157 -0.000003228 11 6 -0.000000283 -0.000002552 0.000001466 12 6 -0.000001393 -0.000000481 0.000002350 13 6 -0.000000521 -0.000000982 0.000004088 14 6 -0.000000085 0.000001714 -0.000001802 15 6 0.000000092 -0.000000505 -0.000003351 16 6 -0.000000962 0.000000160 -0.000002015 17 6 -0.000001839 0.000000837 0.000000530 18 6 0.000001271 -0.000001160 -0.000001553 19 6 0.000002314 -0.000000213 0.000003382 20 6 0.000001244 0.000002037 0.000001915 21 6 -0.000002840 0.000000002 0.000002086 22 6 0.000000588 -0.000001036 -0.000002695 23 6 -0.000005566 -0.000000131 0.000001149 24 6 0.000000026 0.000000144 -0.000001609 25 6 0.000000720 0.000001250 0.000000740 26 6 -0.000000280 -0.000001375 -0.000001883 27 6 0.000000156 0.000000518 -0.000002135 28 6 0.000002052 -0.000000066 -0.000002917 29 6 -0.000001597 0.000001235 -0.000003225 30 6 -0.000000148 0.000000341 -0.000002331 31 6 -0.000002548 0.000000164 -0.000002110 32 1 0.000000575 -0.000000601 -0.000001402 33 1 0.000000798 -0.000001170 0.000000702 34 1 0.000002045 -0.000000903 0.000001599 35 1 -0.000000700 0.000000787 -0.000001550 36 1 -0.000000497 0.000001093 -0.000000623 37 1 -0.000000273 0.000000482 -0.000001604 38 1 -0.000000543 -0.000000040 0.000001149 39 1 -0.000001377 0.000001530 0.000001022 40 1 -0.000000134 -0.000000605 0.000001495 41 1 -0.000001563 0.000001931 0.000002077 42 1 0.000002015 -0.000002276 0.000002819 43 1 0.000000984 -0.000002306 -0.000001921 44 1 -0.000000428 0.000000884 0.000004076 45 1 0.000001166 -0.000001173 -0.000003503 46 1 -0.000000731 0.000000752 -0.000001041 47 1 0.000000418 -0.000000733 -0.000003728 48 1 -0.000000861 0.000001462 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005566 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002933 RMS 0.000000538 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.86D-10 DEPred=-7.21D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.14D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00293 0.00373 0.00518 0.00629 Eigenvalues --- 0.00787 0.01034 0.01307 0.01398 0.01518 Eigenvalues --- 0.01809 0.01852 0.01864 0.02048 0.02060 Eigenvalues --- 0.02121 0.02128 0.02137 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02234 0.02244 0.02252 0.02263 Eigenvalues --- 0.02431 0.02489 0.02528 0.02760 0.04077 Eigenvalues --- 0.04776 0.05025 0.05272 0.05604 0.05635 Eigenvalues --- 0.05673 0.05687 0.06030 0.06637 0.06732 Eigenvalues --- 0.07829 0.08061 0.08618 0.09208 0.12753 Eigenvalues --- 0.14839 0.15788 0.15949 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16049 0.16100 0.16305 0.16357 0.17187 Eigenvalues --- 0.17395 0.19322 0.20518 0.22027 0.22368 Eigenvalues --- 0.22730 0.23262 0.23352 0.23952 0.24065 Eigenvalues --- 0.24403 0.24639 0.24847 0.25000 0.25006 Eigenvalues --- 0.25174 0.25307 0.25860 0.26231 0.27400 Eigenvalues --- 0.27807 0.28955 0.29645 0.31075 0.32010 Eigenvalues --- 0.32483 0.33500 0.34108 0.34289 0.34452 Eigenvalues --- 0.34474 0.34600 0.34713 0.34854 0.35341 Eigenvalues --- 0.35346 0.35387 0.35423 0.35490 0.35535 Eigenvalues --- 0.35580 0.35889 0.35918 0.36075 0.36319 Eigenvalues --- 0.36964 0.41206 0.41562 0.42283 0.42786 Eigenvalues --- 0.43049 0.43896 0.44857 0.45417 0.46277 Eigenvalues --- 0.46523 0.46972 0.47392 0.47502 0.47772 Eigenvalues --- 0.48236 0.49212 0.49389 0.51166 0.52053 Eigenvalues --- 0.52987 0.53871 0.55378 0.56301 0.60923 Eigenvalues --- 0.64507 0.65095 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.50554301D-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= 1.34976317D-03 Quartic linear search produced a step of 0.10143. Iteration 1 RMS(Cart)= 0.00005722 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 3.30566 0.00000 -0.00000 0.00000 0.00000 3.30566 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00001 -0.00001 2.53722 R5 2.66272 -0.00000 -0.00000 -0.00001 -0.00001 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73015 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53380 0.00000 0.00000 0.00000 0.00001 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00001 0.00001 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 0.00000 -0.00000 -0.00000 2.83984 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 -0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77365 -0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65240 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05100 -0.00000 0.00000 -0.00000 0.00000 2.05100 R51 2.69967 -0.00000 -0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00001 -0.00001 1.91262 A5 2.26714 0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 -0.00000 0.00001 0.00001 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90089 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 -0.00000 0.00000 0.00000 1.93600 A12 1.92266 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00001 -0.00001 1.90947 A14 1.91552 0.00000 -0.00000 0.00001 0.00001 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94615 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90704 -0.00000 -0.00000 0.00000 0.00000 1.90704 A20 1.88363 0.00000 -0.00000 0.00001 0.00001 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A24 1.89967 -0.00000 -0.00000 -0.00001 -0.00001 1.89966 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90671 -0.00000 0.00000 -0.00001 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00001 -0.00001 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15536 0.00000 -0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00001 0.00001 2.11132 A50 2.12329 -0.00000 -0.00000 -0.00001 -0.00001 2.12328 A51 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14136 -0.00000 -0.00000 -0.00001 -0.00001 2.14135 A56 2.21506 0.00000 -0.00000 0.00001 0.00001 2.21506 A57 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 -0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12936 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 -0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12244 0.00000 -0.00000 0.00000 0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15713 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 -0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.602690D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634694 2.626957 2 9 0 -3.562391 -1.014976 1.752436 3 9 0 -6.953990 -0.905572 -1.479265 4 8 0 -0.769891 0.274362 -1.204681 5 7 0 -2.137299 1.986084 0.763293 6 7 0 1.555942 -1.069002 0.257767 7 7 0 -1.854290 2.696385 -0.350296 8 7 0 -3.725001 3.486056 0.631352 9 7 0 8.612432 0.930702 -1.744843 10 6 0 -1.497529 -0.216606 -0.102454 11 6 0 -0.873342 -1.583215 0.304556 12 6 0 -1.380379 0.793575 1.067005 13 6 0 -2.971697 -0.418628 -0.466272 14 6 0 -0.802365 -2.536753 -0.889487 15 6 0 0.488929 -1.406970 0.914057 16 6 0 -3.934271 -0.801745 0.468450 17 6 0 -3.417903 -0.209633 -1.772298 18 6 0 2.655401 -0.964899 1.078218 19 6 0 -5.274563 -0.971982 0.160065 20 6 0 -4.752602 -0.369374 -2.133813 21 6 0 -3.259259 2.458916 1.324960 22 6 0 2.411235 -1.234884 2.402456 23 6 0 -5.660648 -0.748145 -1.154988 24 6 0 3.942438 -0.572230 0.492011 25 6 0 -2.835186 3.584360 -0.383915 26 6 0 5.139117 -0.645886 1.221774 27 6 0 3.981880 -0.107980 -0.831988 28 6 0 6.341848 -0.258903 0.652616 29 6 0 5.179264 0.280165 -1.412926 30 6 0 6.366903 0.207705 -0.670639 31 6 0 7.604511 0.606012 -1.262744 32 1 0 -1.531708 -2.009334 1.068491 33 1 0 -0.329646 1.063289 1.196351 34 1 0 -1.763190 0.383652 2.000227 35 1 0 -0.133374 -2.135686 -1.652277 36 1 0 -1.793953 -2.674903 -1.328513 37 1 0 -0.424983 -3.511963 -0.571064 38 1 0 -0.984558 1.224189 -1.279209 39 1 0 -2.686359 0.080383 -2.518319 40 1 0 -5.988812 -1.266159 0.920360 41 1 0 -5.089251 -0.205187 -3.151691 42 1 0 -3.685090 2.036059 2.223806 43 1 0 3.094486 -1.210613 3.240047 44 1 0 -2.900014 4.327733 -1.166347 45 1 0 5.136996 -1.019562 2.240715 46 1 0 3.056207 -0.054228 -1.394901 47 1 0 7.263703 -0.320196 1.221963 48 1 0 5.202706 0.641101 -2.436224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770172 4.686023 0.000000 4 O 4.546427 4.266730 6.301644 0.000000 5 N 4.998422 3.466360 6.049071 2.944948 0.000000 6 N 2.562182 5.332381 8.686941 3.058249 4.819662 7 N 5.870499 4.594920 6.344731 2.787848 1.350815 8 N 7.094363 4.641397 5.845295 4.734836 2.188178 9 N 9.345409 12.815729 15.676604 9.420750 11.088790 10 C 3.816052 2.888194 5.669502 1.409046 2.451666 11 C 2.840375 3.106483 6.373029 2.395639 3.814173 12 C 3.593890 2.915793 6.358910 2.408907 1.444730 13 C 4.998095 2.372175 4.137866 2.423516 2.826781 14 C 3.952675 4.112579 6.391486 2.828916 4.996978 15 C 1.749282 4.155687 7.834312 2.983380 4.293323 16 C 5.234486 1.353655 3.594869 3.737736 3.329870 17 C 6.232868 3.618453 3.615814 2.751074 3.590312 18 C 2.536818 6.254440 9.944076 4.298839 5.637149 19 C 6.553965 2.338596 2.347826 4.869083 4.353902 20 C 7.393735 4.115379 2.358400 4.140008 4.558643 21 C 5.883575 3.513197 5.730139 4.167531 1.340834 22 C 1.712619 6.012911 10.143158 5.040717 5.809531 23 C 7.505227 3.595413 1.342637 4.996748 4.854874 24 C 3.975863 7.622805 11.078321 5.079521 6.601649 25 C 7.016939 5.123154 6.190624 3.986877 2.087491 26 C 4.703080 8.725484 12.393801 6.453752 7.751367 27 C 4.966722 8.026077 10.984006 4.781675 6.661409 28 C 6.077428 9.993758 13.481187 7.369583 8.772009 29 C 6.285472 9.386875 12.191236 5.952801 7.821647 30 C 6.759671 10.293547 13.391769 7.157058 8.805694 31 C 8.184269 11.679837 14.638365 8.381167 10.045510 32 H 2.797557 2.362245 6.091839 3.311033 4.052561 33 H 3.242770 3.883176 7.410619 2.565380 2.075259 34 H 3.292227 2.292309 6.380703 3.357085 2.058580 35 H 4.400340 4.960466 6.932815 2.532553 5.180703 36 H 4.822477 3.921094 5.457036 3.124451 5.120384 37 H 3.893375 4.634321 7.088444 3.854438 5.911096 38 H 5.145757 4.566176 6.341138 0.976632 2.465991 39 H 6.426555 4.495175 4.501602 2.331549 3.834337 40 H 6.972097 2.577394 2.611473 5.841758 5.043402 41 H 8.346457 5.199762 2.600923 4.762110 5.370549 42 H 5.779786 3.089670 5.749056 4.832855 2.128674 43 H 2.449536 6.823875 11.105712 6.074057 6.612469 44 H 7.958879 6.123935 6.627225 4.579161 3.128668 45 H 4.435729 8.713080 12.650818 6.959620 8.008249 46 H 4.892908 7.391523 10.046689 3.844890 5.982740 47 H 6.781242 10.861328 14.483857 8.413129 9.690621 48 H 7.109329 9.854664 12.291999 6.109265 8.119209 6 7 8 9 10 6 N 0.000000 7 N 5.116402 0.000000 8 N 6.984016 2.255387 0.000000 9 N 7.602848 10.705824 12.821403 0.000000 10 C 3.190616 2.945203 4.382899 10.306554 0.000000 11 C 2.483551 4.439151 5.825484 10.024955 1.556562 12 C 3.570160 2.419508 3.596735 10.381789 1.549782 13 C 4.631062 3.311398 4.125385 11.732325 1.531778 14 C 3.005345 5.364980 6.865055 10.069422 2.546715 15 C 1.297480 4.891502 6.463655 8.861475 2.529087 16 C 5.500750 4.151335 4.295995 12.857674 2.570220 17 C 5.440479 3.593316 4.419272 12.084290 2.544850 18 C 1.375785 5.981886 7.792318 6.859241 4.381867 19 C 6.831893 5.041394 4.743138 14.145583 3.860763 20 C 6.782836 4.580396 4.854529 13.433749 3.839955 21 C 6.063932 2.199275 1.324018 12.357029 3.507081 22 C 2.314894 6.420844 7.942133 7.768184 4.752884 23 C 7.360571 5.196217 4.986602 14.383576 4.326883 24 C 2.448881 6.707860 8.676331 5.391767 5.483895 25 C 6.430206 1.323551 1.353587 11.829707 4.039293 26 C 3.734632 7.908851 9.797659 4.832221 6.781072 27 C 2.827774 6.492871 8.628700 4.832615 5.528828 28 C 4.870016 8.770190 10.740885 3.509775 7.875770 29 C 4.211879 7.512535 9.682083 3.509987 6.822293 30 C 5.063325 8.595590 10.690617 2.592110 7.896339 31 C 6.457771 9.729909 11.842300 1.163507 9.212497 32 H 3.327924 4.925526 5.933038 10.929878 2.141531 33 H 2.997173 2.717289 4.209212 9.414295 2.165405 34 H 4.020325 3.298786 3.917580 11.044381 2.202760 35 H 2.764032 5.292033 7.051151 9.268248 2.818819 36 H 4.039431 5.459971 6.747402 11.021187 2.763025 37 H 3.252551 6.374579 7.829955 10.138535 3.497046 38 H 3.751689 1.945938 4.034391 9.612760 1.929711 39 H 5.198544 3.498018 4.753716 11.357111 2.708859 40 H 7.576359 5.866054 5.271804 15.004193 4.724333 41 H 7.518589 5.170291 5.458743 13.820477 4.711522 42 H 6.401182 3.227051 2.154065 12.969233 3.907865 43 H 3.358744 7.255727 8.681555 7.738351 5.766018 44 H 7.142017 2.102564 2.149591 12.017108 4.873381 45 H 4.093711 8.330647 10.071029 5.636209 7.081815 46 H 2.451912 5.724514 7.913539 5.653687 4.736381 47 H 5.836859 9.731884 11.644226 3.490809 8.861378 48 H 4.845713 7.640451 9.859399 3.491146 7.146699 11 12 13 14 15 11 C 0.000000 12 C 2.547066 0.000000 13 C 2.520621 2.520449 0.000000 14 C 1.529710 3.905515 3.061301 0.000000 15 C 1.502777 2.891385 3.854615 2.489301 0.000000 16 C 3.163359 3.070127 1.395361 3.829240 4.486598 17 C 3.560173 3.635872 1.395880 3.610523 4.890138 18 C 3.665092 4.402258 5.860724 4.277702 2.217200 19 C 4.445811 4.370858 2.449835 4.852899 5.828856 20 C 4.740011 4.792659 2.440235 4.674425 6.151404 21 C 4.803399 2.523904 3.401685 5.991395 5.400262 22 C 3.912924 4.502712 6.154010 4.781107 2.437254 23 C 5.074042 5.063087 2.795240 5.183871 6.521679 24 C 4.924325 5.525253 6.981917 5.317992 3.577938 25 C 5.570157 3.465561 4.006161 6.469620 6.135784 26 C 6.153823 6.678310 8.287728 6.582857 4.722095 27 C 5.200118 5.759583 6.970113 5.365747 4.115428 28 C 7.343971 7.804628 9.381873 7.655485 5.970181 29 C 6.561704 7.031540 8.235449 6.632412 5.500955 30 C 7.521938 7.961346 9.361811 7.679736 6.298334 31 C 8.895118 9.283919 10.655534 8.982864 7.708570 32 H 1.094815 2.806992 2.638070 2.154946 2.114159 33 H 2.845151 1.092482 3.455550 4.187420 2.617620 34 H 2.745122 1.088800 2.861426 4.219289 3.075408 35 H 2.163786 4.186894 3.522921 1.090987 2.739408 36 H 2.169382 4.235550 2.687250 1.093196 3.442139 37 H 2.165135 4.704648 4.008174 1.093090 2.733462 38 H 3.225244 2.418021 2.703412 3.785468 3.728885 39 H 3.744757 3.881851 2.131039 3.612745 4.906717 40 H 5.162147 5.049917 3.426958 5.638190 6.479274 41 H 5.623032 5.705318 3.426525 5.378770 7.006475 42 H 4.968762 2.862455 3.710922 6.238054 5.567076 43 H 4.949707 5.363142 7.152804 5.830707 3.498244 44 H 6.419521 4.448306 4.798248 7.183171 6.978527 45 H 6.339605 6.865948 8.569702 6.883026 4.849189 46 H 4.546131 5.144224 6.109891 4.615945 3.708384 47 H 8.285431 8.716918 10.374162 8.627445 6.868293 48 H 7.026935 7.458744 8.474940 6.967929 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374486 0.000000 18 C 6.619834 6.751361 0.000000 19 C 1.385809 2.786106 7.982944 0.000000 20 C 2.761953 1.391989 8.096314 2.428468 0.000000 21 C 3.438192 4.091372 6.838610 4.146021 4.710882 22 C 6.647814 7.242828 1.373360 8.010552 8.523345 23 C 2.370401 2.387670 8.613411 1.388714 1.387845 24 C 7.880087 7.709293 1.467751 9.231636 9.085143 25 C 4.601351 4.081856 7.278745 5.196799 4.729761 26 C 9.105940 9.076198 2.508231 10.472741 10.449044 27 C 8.052198 7.459980 2.478455 9.349460 8.834832 28 C 10.292094 10.056608 3.777494 11.648695 11.439546 29 C 9.368384 8.618603 3.758439 10.645406 9.979155 30 C 10.413006 9.855468 4.267171 11.730536 11.230196 31 C 11.752544 11.064290 5.695748 13.053160 12.426116 32 H 2.755109 3.855740 4.315417 3.988772 4.828911 33 H 4.123289 4.468841 3.610818 5.446873 5.718834 34 H 2.909484 4.161971 4.710906 4.189711 5.156929 35 H 4.552329 3.809490 4.074753 5.574103 4.968803 36 H 3.364336 2.985248 5.339777 4.150958 3.836349 37 H 4.554226 4.615833 4.323937 5.523087 5.571924 38 H 3.982403 2.867080 4.857867 5.029794 4.179467 39 H 3.355030 1.084350 6.523962 3.870403 2.149299 40 H 2.154307 3.869912 8.650901 1.083854 3.414734 41 H 3.846464 2.167061 8.857140 3.404415 1.084604 42 H 3.346117 4.591663 7.107738 3.979166 5.090633 43 H 7.566528 8.278693 2.219612 8.920999 9.547924 44 H 5.482134 4.606851 7.994539 5.956914 5.141098 45 H 9.245337 9.484016 2.740931 10.617530 10.833439 46 H 7.273076 6.486962 2.665761 8.524197 7.850019 47 H 11.233623 11.093896 4.655401 12.600023 12.476187 48 H 9.695529 8.687891 4.628099 10.914025 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711905 8.834456 0.000000 24 C 7.857869 2.536434 9.744886 0.000000 25 C 2.089668 7.649439 5.229568 7.998792 0.000000 26 C 8.954505 3.030226 11.058678 1.403574 9.168573 27 C 7.979691 3.768086 9.669151 1.403587 7.765728 28 C 10.000992 4.411825 12.147703 2.425105 10.003151 29 C 9.135187 4.951212 10.891631 2.425922 8.729718 30 C 10.085305 5.212704 12.075190 2.799657 9.806246 31 C 11.320378 6.617605 13.334533 4.228261 10.891748 32 H 4.797444 4.233915 4.856192 5.688926 5.924352 33 H 3.247607 3.774747 6.101612 4.628360 3.889829 34 H 2.645927 4.495251 5.140673 5.978514 4.132534 35 H 6.304400 4.871072 5.720430 4.863600 6.451934 36 H 5.961890 5.803223 4.323636 6.375086 6.415200 37 H 6.876004 4.697983 5.949105 5.370896 7.496793 38 H 3.671582 5.579706 5.076549 5.535308 3.129981 39 H 4.555922 7.206207 3.375133 7.309510 4.105567 40 H 4.635768 8.529852 2.164047 9.964675 5.930769 41 H 5.521478 9.389682 2.146654 9.745907 5.205964 42 H 1.080770 6.920706 4.803215 8.245088 3.149568 43 H 7.583078 1.081193 9.807271 2.945888 8.443096 44 H 3.134987 8.478705 5.778041 8.577817 1.081206 45 H 9.134305 2.739032 11.322260 2.164496 9.572903 46 H 7.321110 4.028630 8.747722 2.148062 6.997852 47 H 10.884246 5.077073 13.148075 3.409861 10.945865 48 H 9.436939 5.892746 11.026515 3.411012 8.802412 26 27 28 29 30 26 C 0.000000 27 C 2.417950 0.000000 28 C 1.385734 2.792181 0.000000 29 C 2.792996 1.386316 2.430773 0.000000 30 C 2.411909 2.411229 1.403337 1.402401 0.000000 31 C 3.717290 3.717363 2.451733 2.451643 1.428604 32 H 6.810462 6.134054 8.076499 7.512415 8.386173 33 H 5.729685 4.906657 6.822951 6.145705 7.004387 34 H 7.021950 6.424093 8.241394 7.736794 8.559375 35 H 6.186989 4.660448 7.124840 5.841039 6.979161 36 H 7.660831 6.340022 8.715113 7.573989 8.679965 37 H 6.510597 5.574552 7.607220 6.818838 7.744389 38 H 6.873972 5.161413 7.720605 6.237127 7.446313 39 H 8.703668 6.880741 9.574887 7.945428 9.240762 40 H 11.149277 10.189543 12.374628 11.513524 12.544610 41 H 11.132876 9.363541 12.047641 10.425990 11.729006 42 H 9.277043 8.527438 10.405526 9.740931 10.619004 43 H 2.927944 4.311002 4.259801 5.312144 5.292806 44 H 9.750263 8.194377 10.476539 9.039819 10.153626 45 H 1.085301 3.406873 2.133619 3.878166 3.390404 46 H 3.396404 1.084726 3.876810 2.149305 3.399099 47 H 2.149405 3.877385 1.085233 3.412911 2.159831 48 H 3.878315 2.150607 3.413002 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319080 3.301865 0.000000 34 H 9.922210 2.578391 1.778531 0.000000 35 H 8.218485 3.061680 4.287965 4.726960 0.000000 36 H 9.954891 2.501476 4.742700 4.520643 1.775698 37 H 9.050354 2.484125 4.905688 4.855734 1.774316 38 H 8.611302 4.033205 2.565774 3.473827 3.486037 39 H 10.380498 4.308752 4.507657 4.621847 3.489802 40 H 13.894221 4.521065 6.126064 4.663032 6.454509 41 H 12.859151 5.806979 6.570262 6.160493 5.525920 42 H 11.901939 4.726205 3.641559 2.544432 6.711346 43 H 6.626882 5.172551 4.590425 5.260785 5.933774 44 H 11.144754 6.857491 4.779721 5.184143 7.047425 45 H 4.583158 6.842907 5.942486 7.045525 6.646647 46 H 4.597874 5.562347 4.407656 5.911449 3.817346 47 H 2.673532 8.957455 7.718396 9.087679 8.140885 48 H 2.673378 8.041155 6.631799 8.262693 6.066207 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982520 4.821383 0.000000 39 H 3.131074 4.670179 2.395790 0.000000 40 H 4.963751 6.182570 6.006870 4.954178 0.000000 41 H 4.503605 6.272942 4.732632 2.501320 4.303077 42 H 6.195848 7.015708 4.497013 5.225886 4.232110 43 H 6.849286 5.675160 6.556717 8.260969 9.374984 44 H 7.091302 8.242632 3.648793 4.462449 6.722101 45 H 7.969793 6.712211 7.409299 9.222969 11.206594 46 H 5.513293 4.975271 4.239755 5.852969 9.414965 47 H 9.700037 8.515763 8.756415 10.637382 13.289656 48 H 7.821519 7.238622 6.321465 7.909393 11.838681 41 42 43 44 45 41 H 0.000000 42 H 5.990896 0.000000 43 H 10.432581 7.585267 0.000000 44 H 5.411258 4.166684 9.274892 0.000000 45 H 11.589538 9.336290 2.281888 10.236951 0.000000 46 H 8.334122 7.931546 4.777178 7.397999 4.298751 47 H 13.104868 11.244185 4.716766 11.428404 2.459645 48 H 10.351449 10.131866 6.331941 8.992103 4.963454 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.485014 4.307450 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865680 0.0628220 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3048272554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2505625885 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000003 0.000002 0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2726 1977. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001886 -0.000001621 -0.000000244 2 9 0.000001451 -0.000001080 0.000001359 3 9 -0.000000175 0.000001048 0.000002602 4 8 -0.000001145 0.000001340 0.000001667 5 7 0.000000033 0.000000134 0.000001745 6 7 -0.000000688 -0.000000876 -0.000001514 7 7 -0.000000260 0.000000008 0.000002507 8 7 -0.000000190 -0.000001219 0.000004419 9 7 -0.000000439 0.000001119 -0.000003200 10 6 -0.000000298 0.000001056 -0.000000802 11 6 0.000000472 -0.000001458 0.000000130 12 6 -0.000000468 -0.000001283 0.000000847 13 6 -0.000000181 -0.000000031 0.000002982 14 6 -0.000000351 0.000001499 -0.000001010 15 6 0.000000354 -0.000000112 -0.000003231 16 6 0.000000991 0.000000193 -0.000000385 17 6 -0.000000786 0.000001114 0.000001506 18 6 0.000001960 0.000000132 -0.000001099 19 6 -0.000000446 -0.000000124 0.000001186 20 6 -0.000000224 0.000001481 0.000001673 21 6 -0.000000182 0.000000044 0.000003563 22 6 0.000000673 -0.000001639 -0.000002446 23 6 -0.000001599 0.000000119 0.000002987 24 6 -0.000000420 -0.000000461 -0.000002420 25 6 0.000001488 -0.000000207 0.000003031 26 6 -0.000000466 -0.000000885 -0.000002839 27 6 -0.000000218 -0.000000009 -0.000000248 28 6 0.000001140 0.000000188 -0.000004217 29 6 -0.000000406 0.000001201 -0.000002588 30 6 -0.000000380 -0.000000025 -0.000001691 31 6 -0.000000657 0.000001043 -0.000003316 32 1 0.000000194 -0.000000761 -0.000000630 33 1 0.000000786 -0.000000888 0.000000647 34 1 0.000001249 -0.000000981 0.000001431 35 1 -0.000000874 0.000000838 -0.000001248 36 1 -0.000000702 0.000000778 -0.000001020 37 1 -0.000000113 0.000000120 -0.000002035 38 1 -0.000000322 0.000000482 0.000001115 39 1 -0.000001329 0.000001639 0.000001031 40 1 0.000000470 -0.000000579 0.000001772 41 1 -0.000001337 0.000001956 0.000002313 42 1 0.000001216 -0.000002038 0.000003066 43 1 0.000001215 -0.000002201 -0.000002048 44 1 -0.000000614 0.000000696 0.000004214 45 1 0.000001080 -0.000001397 -0.000002930 46 1 -0.000000903 0.000000889 -0.000001407 47 1 0.000000398 -0.000000719 -0.000003661 48 1 -0.000000882 0.000001477 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004419 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001639 RMS 0.000000339 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.77D-10 DEPred=-2.60D-10 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.08D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00293 0.00375 0.00435 0.00630 Eigenvalues --- 0.00772 0.01029 0.01294 0.01394 0.01522 Eigenvalues --- 0.01814 0.01864 0.01881 0.02048 0.02060 Eigenvalues --- 0.02122 0.02128 0.02147 0.02165 0.02168 Eigenvalues --- 0.02178 0.02183 0.02197 0.02199 0.02201 Eigenvalues --- 0.02223 0.02234 0.02244 0.02254 0.02265 Eigenvalues --- 0.02434 0.02486 0.02518 0.02780 0.04045 Eigenvalues --- 0.04855 0.05079 0.05119 0.05601 0.05631 Eigenvalues --- 0.05678 0.05705 0.06038 0.06660 0.06764 Eigenvalues --- 0.07848 0.08079 0.08605 0.09215 0.12663 Eigenvalues --- 0.14814 0.15384 0.15875 0.15957 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16055 0.16096 0.16244 0.16396 0.17063 Eigenvalues --- 0.17392 0.19307 0.20487 0.22011 0.22282 Eigenvalues --- 0.22724 0.22854 0.23430 0.23915 0.24180 Eigenvalues --- 0.24395 0.24593 0.24897 0.25001 0.25035 Eigenvalues --- 0.25216 0.25510 0.25927 0.26334 0.27566 Eigenvalues --- 0.27909 0.28718 0.29646 0.31134 0.32049 Eigenvalues --- 0.32812 0.33562 0.34255 0.34451 0.34456 Eigenvalues --- 0.34568 0.34676 0.34853 0.35100 0.35344 Eigenvalues --- 0.35358 0.35380 0.35427 0.35495 0.35552 Eigenvalues --- 0.35647 0.35893 0.35969 0.36216 0.36284 Eigenvalues --- 0.37285 0.41316 0.41573 0.42273 0.42435 Eigenvalues --- 0.42909 0.44485 0.44825 0.45333 0.46239 Eigenvalues --- 0.46518 0.46870 0.47395 0.47541 0.47912 Eigenvalues --- 0.48596 0.49304 0.49457 0.52044 0.52535 Eigenvalues --- 0.53549 0.54791 0.55331 0.56594 0.62653 Eigenvalues --- 0.64790 0.65460 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.78126662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46678901D-03 Quartic linear search produced a step of 0.05074. Iteration 1 RMS(Cart)= 0.00001123 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 3.30566 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77365 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65240 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 -0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 0.00000 1.91553 A15 1.94097 -0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90704 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 -0.00000 1.92854 A32 1.92278 0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 -0.00000 0.00000 0.00000 2.17838 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 -0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 -0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21506 0.00000 0.00000 0.00001 0.00001 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 -0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 -0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00000 0.00000 2.00359 A67 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15713 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 -0.00000 0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 -0.00000 0.00000 0.00000 2.10850 A73 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 0.00000 -0.00000 -0.00000 -0.00000 2.08937 A76 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0.00000 0.01324 D10 -1.01194 0.00000 -0.00000 -0.00001 -0.00001 -1.01195 D11 1.06782 -0.00000 -0.00000 -0.00001 -0.00001 1.06781 D12 3.13580 -0.00000 -0.00000 -0.00001 -0.00002 3.13579 D13 1.94650 0.00000 -0.00000 -0.00001 -0.00001 1.94648 D14 -2.25693 -0.00000 -0.00000 -0.00002 -0.00002 -2.25695 D15 -0.18895 -0.00000 -0.00000 -0.00002 -0.00002 -0.18897 D16 -0.02051 0.00000 -0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 -0.00000 -0.00001 -0.00001 3.12960 D18 -2.99362 0.00000 0.00000 0.00001 0.00001 -2.99361 D19 0.15650 -0.00000 0.00000 -0.00000 0.00000 0.15650 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.12662 -0.00000 -0.00000 -0.00001 -0.00001 3.12661 D22 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D23 -3.12769 0.00000 -0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00001 -0.00208 D25 3.13242 0.00000 -0.00000 0.00000 0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00001 -0.00001 0.01776 D27 -3.13280 0.00000 -0.00000 0.00000 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3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 0.00000 -3.13161 D102 0.02266 -0.00000 -0.00000 0.00000 0.00000 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00625 0.00000 -0.00000 -0.00000 -0.00000 -0.00625 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.402149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634673 2.626959 2 9 0 -3.562383 -1.014968 1.752438 3 9 0 -6.953987 -0.905588 -1.479261 4 8 0 -0.769889 0.274373 -1.204676 5 7 0 -2.137301 1.986085 0.763296 6 7 0 1.555944 -1.069006 0.257764 7 7 0 -1.854287 2.696390 -0.350288 8 7 0 -3.725017 3.486040 0.631341 9 7 0 8.612441 0.930683 -1.744839 10 6 0 -1.497528 -0.216599 -0.102454 11 6 0 -0.873343 -1.583211 0.304554 12 6 0 -1.380378 0.793579 1.067007 13 6 0 -2.971695 -0.418623 -0.466270 14 6 0 -0.802367 -2.536746 -0.889492 15 6 0 0.488929 -1.406967 0.914053 16 6 0 -3.934267 -0.801743 0.468451 17 6 0 -3.417904 -0.209632 -1.772296 18 6 0 2.655401 -0.964892 1.078217 19 6 0 -5.274559 -0.971986 0.160068 20 6 0 -4.752602 -0.369381 -2.133811 21 6 0 -3.259272 2.458905 1.324954 22 6 0 2.411231 -1.234866 2.402457 23 6 0 -5.660646 -0.748155 -1.154984 24 6 0 3.942440 -0.572229 0.492011 25 6 0 -2.835190 3.584356 -0.383914 26 6 0 5.139119 -0.645899 1.221771 27 6 0 3.981881 -0.107970 -0.831984 28 6 0 6.341852 -0.258920 0.652611 29 6 0 5.179266 0.280171 -1.412923 30 6 0 6.366907 0.207696 -0.670640 31 6 0 7.604516 0.605998 -1.262744 32 1 0 -1.531710 -2.009330 1.068488 33 1 0 -0.329645 1.063295 1.196347 34 1 0 -1.763181 0.383657 2.000233 35 1 0 -0.133378 -2.135678 -1.652282 36 1 0 -1.793957 -2.674894 -1.328516 37 1 0 -0.424986 -3.511957 -0.571071 38 1 0 -0.984551 1.224201 -1.279201 39 1 0 -2.686362 0.080387 -2.518319 40 1 0 -5.988806 -1.266165 0.920364 41 1 0 -5.089252 -0.205197 -3.151689 42 1 0 -3.685107 2.036036 2.223793 43 1 0 3.094479 -1.210587 3.240050 44 1 0 -2.900017 4.327730 -1.166346 45 1 0 5.136999 -1.019583 2.240708 46 1 0 3.056206 -0.054209 -1.394894 47 1 0 7.263709 -0.320223 1.221954 48 1 0 5.202710 0.641114 -2.436218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454395 0.000000 3 F 8.770161 4.686024 0.000000 4 O 4.546418 4.266725 6.301649 0.000000 5 N 4.998406 3.466349 6.049074 2.944943 0.000000 6 N 2.562184 5.332377 8.686938 3.058250 4.819669 7 N 5.870480 4.594913 6.344743 2.787842 1.350815 8 N 7.094347 4.641377 5.845279 4.734823 2.188177 9 N 9.345409 12.815727 15.676610 9.420756 11.088804 10 C 3.816044 2.888190 5.669501 1.409044 2.451662 11 C 2.840376 3.106478 6.373022 2.395641 3.814172 12 C 3.593875 2.915785 6.358912 2.408903 1.444730 13 C 4.998086 2.372173 4.137866 2.423517 2.826776 14 C 3.952683 4.112577 6.391473 2.828919 4.996974 15 C 1.749284 4.155681 7.834305 2.983376 4.293322 16 C 5.234476 1.353656 3.594868 3.737735 3.329865 17 C 6.232861 3.618452 3.615814 2.751079 3.590312 18 C 2.536818 6.254432 9.944071 4.298836 5.637148 19 C 6.553954 2.338597 2.347826 4.869085 4.353901 20 C 7.393726 4.115378 2.358400 4.140013 4.558644 21 C 5.883560 3.513177 5.730127 4.167522 1.340835 22 C 1.712618 6.012898 10.143149 5.040708 5.809520 23 C 7.505218 3.595414 1.342636 4.996753 4.854876 24 C 3.975863 7.622799 11.078319 5.079520 6.601653 25 C 7.016920 5.123143 6.190628 3.986867 2.087489 26 C 4.703081 8.725478 12.393798 6.453753 7.751376 27 C 4.966720 8.026071 10.984006 4.781674 6.661410 28 C 6.077429 9.993754 13.481187 7.369585 8.772021 29 C 6.285471 9.386870 12.191237 5.952801 7.821651 30 C 6.759671 10.293542 13.391770 7.157059 8.805702 31 C 8.184269 11.679833 14.638367 8.381170 10.045521 32 H 2.797560 2.362240 6.091827 3.311033 4.052558 33 H 3.242759 3.883171 7.410620 2.565370 2.075258 34 H 3.292205 2.292309 6.380713 3.357084 2.058581 35 H 4.400348 4.960463 6.932804 2.532557 5.180700 36 H 4.822483 3.921092 5.457021 3.124456 5.120379 37 H 3.893389 4.634319 7.088429 3.854440 5.911094 38 H 5.145743 4.566172 6.341151 0.976631 2.465987 39 H 6.426551 4.495174 4.501601 2.331557 3.834338 40 H 6.972086 2.577397 2.611473 5.841759 5.043400 41 H 8.346449 5.199761 2.600923 4.762116 5.370552 42 H 5.779768 3.089638 5.749029 4.832841 2.128673 43 H 2.449534 6.823860 11.105701 6.074045 6.612454 44 H 7.958859 6.123924 6.627232 4.579150 3.128666 45 H 4.435731 8.713075 12.650815 6.959621 8.008260 46 H 4.892904 7.391514 10.046688 3.844887 5.982734 47 H 6.781244 10.861324 14.483857 8.413131 9.690636 48 H 7.109328 9.854659 12.292003 6.109266 8.119212 6 7 8 9 10 6 N 0.000000 7 N 5.116406 0.000000 8 N 6.984021 2.255388 0.000000 9 N 7.602850 10.705835 12.821426 0.000000 10 C 3.190619 2.945200 4.382887 10.306559 0.000000 11 C 2.483552 4.439150 5.825474 10.024957 1.556564 12 C 3.570166 2.419505 3.596732 10.381797 1.549782 13 C 4.631063 3.311398 4.125365 11.732331 1.531778 14 C 3.005343 5.364977 6.865039 10.069424 2.546715 15 C 1.297480 4.891498 6.463651 8.861476 2.529085 16 C 5.500749 4.151335 4.295974 12.857676 2.570218 17 C 5.440480 3.593322 4.419251 12.084298 2.544850 18 C 1.375786 5.981881 7.792319 6.859240 4.381866 19 C 6.831891 5.041399 4.743119 14.145586 3.860763 20 C 6.782835 4.580407 4.854509 13.433757 3.839955 21 C 6.063939 2.199277 1.324018 12.357050 3.507073 22 C 2.314894 6.420827 7.942125 7.768183 4.752878 23 C 7.360569 5.196229 4.986584 14.383583 4.326884 24 C 2.448881 6.707860 8.676339 5.391768 5.483896 25 C 6.430209 1.323550 1.353589 11.829723 4.039284 26 C 3.734632 7.908856 9.797675 4.832220 6.781074 27 C 2.827775 6.492867 8.628703 4.832617 5.528828 28 C 4.870017 8.770198 10.740905 3.509772 7.875773 29 C 4.211880 7.512534 9.682090 3.509990 6.822294 30 C 5.063325 8.595595 10.690632 2.592111 7.896341 31 C 6.457771 9.729916 11.842319 1.163507 9.212500 32 H 3.327926 4.925523 5.933025 10.929881 2.141532 33 H 2.997181 2.717280 4.209213 9.414301 2.165402 34 H 4.020326 3.298785 3.917582 11.044381 2.202765 35 H 2.764032 5.292031 7.051136 9.268251 2.818819 36 H 4.039430 5.459968 6.747380 11.021190 2.763026 37 H 3.252547 6.374576 7.829940 10.138534 3.497047 38 H 3.751690 1.945934 4.034382 9.612764 1.929711 39 H 5.198548 3.498024 4.753697 11.357123 2.708862 40 H 7.576356 5.866059 5.271786 15.004195 4.724333 41 H 7.518588 5.170304 5.458725 13.820486 4.711522 42 H 6.401185 3.227052 2.154067 12.969253 3.907850 43 H 3.358744 7.255707 8.681543 7.738350 5.766010 44 H 7.142019 2.102563 2.149592 12.017124 4.873373 45 H 4.093711 8.330654 10.071049 5.636206 7.081818 46 H 2.451913 5.724504 7.913532 5.653691 4.736377 47 H 5.836859 9.731894 11.644250 3.490803 8.861381 48 H 4.845714 7.640449 9.859403 3.491149 7.146700 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061298 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163355 3.070125 1.395360 3.829235 4.486593 17 C 3.560171 3.635875 1.395881 3.610517 4.890135 18 C 3.665093 4.402256 5.860722 4.277705 2.217201 19 C 4.445805 4.370859 2.449835 4.852891 5.828851 20 C 4.740006 4.792661 2.440235 4.674414 6.151398 21 C 4.803393 2.523904 3.401669 5.991384 5.400261 22 C 3.912923 4.502701 6.154002 4.781112 2.437255 23 C 5.074037 5.063091 2.795242 5.183861 6.521674 24 C 4.924326 5.525255 6.981916 5.317995 3.577938 25 C 5.570151 3.465557 4.006152 6.469610 6.135779 26 C 6.153823 6.678315 8.287729 6.582856 4.722095 27 C 5.200120 5.759582 6.970113 5.365752 4.115428 28 C 7.343972 7.804634 9.381874 7.655485 5.970182 29 C 6.561706 7.031541 8.235450 6.632415 5.500955 30 C 7.521939 7.961350 9.361812 7.679736 6.298334 31 C 8.895120 9.283924 10.655537 8.982864 7.708570 32 H 1.094815 2.806992 2.638065 2.154946 2.114161 33 H 2.845154 1.092482 3.455547 4.187420 2.617622 34 H 2.745125 1.088800 2.861433 4.219292 3.075406 35 H 2.163787 4.186895 3.522918 1.090987 2.739409 36 H 2.169382 4.235550 2.687247 1.093196 3.442139 37 H 2.165134 4.704648 4.008171 1.093090 2.733463 38 H 3.225246 2.418017 2.703418 3.785470 3.728880 39 H 3.744758 3.881856 2.131041 3.612742 4.906717 40 H 5.162142 5.049917 3.426958 5.638182 6.479268 41 H 5.623027 5.705322 3.426525 5.378758 7.006469 42 H 4.968747 2.862452 3.710895 6.238034 5.567070 43 H 4.949706 5.363128 7.152795 5.830713 3.498245 44 H 6.419515 4.448302 4.798240 7.183161 6.978521 45 H 6.339604 6.865955 8.569703 6.883023 4.849189 46 H 4.546133 5.144218 6.109889 4.615952 3.708382 47 H 8.285432 8.716926 10.374164 8.627443 6.868294 48 H 7.026938 7.458745 8.474941 6.967934 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619830 6.751361 0.000000 19 C 1.385809 2.786106 7.982939 0.000000 20 C 2.761951 1.391988 8.096311 2.428467 0.000000 21 C 3.438174 4.091358 6.838613 4.146005 4.710869 22 C 6.647806 7.242823 1.373360 8.010542 8.523338 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880085 7.709294 1.467750 9.231634 9.085143 25 C 4.601343 4.081851 7.278741 5.196796 4.729761 26 C 9.105939 9.076200 2.508231 10.472738 10.449045 27 C 8.052196 7.459982 2.478454 9.349459 8.834833 28 C 10.292094 10.056612 3.777494 11.648694 11.439548 29 C 9.368382 8.618606 3.758438 10.645406 9.979158 30 C 10.413005 9.855472 4.267170 11.730536 11.230198 31 C 11.752544 11.064295 5.695747 13.053161 12.426121 32 H 2.755103 3.855735 4.315419 3.988763 4.828902 33 H 4.123288 4.468840 3.610817 5.446873 5.718833 34 H 2.909492 4.161980 4.710899 4.189720 5.156939 35 H 4.552324 3.809484 4.074758 5.574096 4.968793 36 H 3.364330 2.985240 5.339780 4.150948 3.836335 37 H 4.554221 4.615826 4.323942 5.523077 5.571912 38 H 3.982406 2.867093 4.857860 5.029802 4.179481 39 H 3.355029 1.084350 6.523965 3.870402 2.149298 40 H 2.154308 3.869912 8.650896 1.083854 3.414734 41 H 3.846462 2.167060 8.857138 3.404415 1.084604 42 H 3.346086 4.591639 7.107739 3.979135 5.090607 43 H 7.566517 8.278686 2.219612 8.920987 9.547914 44 H 5.482127 4.606846 7.994534 5.956913 5.141099 45 H 9.245335 9.484017 2.740932 10.617527 10.833438 46 H 7.273072 6.486963 2.665758 8.524194 7.850020 47 H 11.233624 11.093900 4.655402 12.600023 12.476189 48 H 9.695529 8.687896 4.628098 10.914026 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852705 0.000000 23 C 4.711892 8.834449 0.000000 24 C 7.857877 2.536433 9.744886 0.000000 25 C 2.089669 7.649425 5.229570 7.998794 0.000000 26 C 8.954520 3.030227 11.058678 1.403574 9.168581 27 C 7.979695 3.768083 9.669152 1.403586 7.765726 28 C 10.001011 4.411827 12.147705 2.425106 10.003162 29 C 9.135194 4.951210 10.891634 2.425922 8.729719 30 C 10.085319 5.212704 12.075193 2.799658 9.806254 31 C 11.320395 6.617605 13.334537 4.228261 10.891759 32 H 4.797434 4.233917 4.856182 5.688928 5.924344 33 H 3.247612 3.774738 6.101614 4.628362 3.889823 34 H 2.645930 4.495233 5.140684 5.978508 4.132534 35 H 6.304391 4.871079 5.720422 4.863605 6.451925 36 H 5.961874 5.803227 4.323624 6.375089 6.415188 37 H 6.875994 4.697993 5.949092 5.370898 7.496784 38 H 3.671576 5.579691 5.076562 5.535304 3.129973 39 H 4.555911 7.206205 3.375134 7.309515 4.105561 40 H 4.635752 8.529842 2.164046 9.964671 5.930766 41 H 5.521467 9.389675 2.146654 9.745908 5.205966 42 H 1.080770 6.920698 4.803188 8.245095 3.149570 43 H 7.583068 1.081193 9.807262 2.945888 8.443078 44 H 3.134987 8.478690 5.778045 8.577818 1.081206 45 H 9.134323 2.739037 11.322259 2.164495 9.572914 46 H 7.321106 4.028625 8.747722 2.148060 6.997841 47 H 10.884269 5.077076 13.148077 3.409862 10.945881 48 H 9.436944 5.892744 11.026520 3.411012 8.802412 26 27 28 29 30 26 C 0.000000 27 C 2.417949 0.000000 28 C 1.385735 2.792181 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717289 3.717363 2.451732 2.451644 1.428604 32 H 6.810463 6.134057 8.076501 7.512417 8.386174 33 H 5.729692 4.906653 6.822959 6.145703 7.004391 34 H 7.021947 6.424087 8.241393 7.736790 8.559372 35 H 6.186990 4.660455 7.124841 5.841044 6.979164 36 H 7.660831 6.340027 8.715112 7.573993 8.679967 37 H 6.510594 5.574556 7.607217 6.818840 7.744388 38 H 6.873971 5.161408 7.720605 6.237124 7.446312 39 H 8.703673 6.880747 9.574894 7.945434 9.240769 40 H 11.149274 10.189541 12.374626 11.513523 12.544609 41 H 11.132877 9.363543 12.047644 10.425994 11.729010 42 H 9.277057 8.527441 10.405544 9.740938 10.619018 43 H 2.927948 4.310998 4.259806 5.312142 5.292807 44 H 9.750271 8.194373 10.476550 9.039820 10.153634 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878315 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319084 3.301869 0.000000 34 H 9.922208 2.578394 1.778530 0.000000 35 H 8.218487 3.061680 4.287964 4.726963 0.000000 36 H 9.954892 2.501475 4.742700 4.520647 1.775697 37 H 9.050352 2.484126 4.905690 4.855737 1.774316 38 H 8.611302 4.033206 2.565761 3.473826 3.486040 39 H 10.380507 4.308750 4.507657 4.621856 3.489799 40 H 13.894221 4.521055 6.126064 4.663040 6.454503 41 H 12.859156 5.806969 6.570262 6.160503 5.525909 42 H 11.901955 4.726186 3.641565 2.544432 6.711329 43 H 6.626883 5.172552 4.590412 5.260762 5.933781 44 H 11.144765 6.857483 4.779713 5.184142 7.047415 45 H 4.583158 6.842908 5.942497 7.045523 6.646647 46 H 4.597875 5.562349 4.407645 5.911439 3.817356 47 H 2.673530 8.957457 7.718407 9.087679 8.140885 48 H 2.673378 8.041158 6.631795 8.262688 6.066214 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982526 4.821386 0.000000 39 H 3.131069 4.670176 2.395806 0.000000 40 H 4.963743 6.182561 6.006877 4.954178 0.000000 41 H 4.503591 6.272929 4.732648 2.501319 4.303076 42 H 6.195822 7.015689 4.497004 5.225867 4.232079 43 H 6.849291 5.675172 6.556699 8.260966 9.374972 44 H 7.091290 8.242622 3.648785 4.462443 6.722100 45 H 7.969791 6.712206 7.409299 9.222975 11.206590 46 H 5.513300 4.975279 4.239746 5.852973 9.414962 47 H 9.700035 8.515758 8.756416 10.637390 13.289655 48 H 7.821525 7.238627 6.321462 7.909400 11.838682 41 42 43 44 45 41 H 0.000000 42 H 5.990872 0.000000 43 H 10.432573 7.585257 0.000000 44 H 5.411262 4.166685 9.274872 0.000000 45 H 11.589538 9.336308 2.281897 10.236962 0.000000 46 H 8.334124 7.931540 4.777172 7.397987 4.298749 47 H 13.104871 11.244208 4.716772 11.428419 2.459646 48 H 10.351455 10.131870 6.331939 8.992101 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061000918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518352942 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2393 720. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001499 -0.000001799 -0.000001064 2 9 0.000000876 -0.000001118 0.000001088 3 9 -0.000000940 0.000000871 0.000002430 4 8 -0.000000928 0.000000685 0.000000689 5 7 0.000000191 -0.000000002 0.000002571 6 7 -0.000000260 -0.000000509 -0.000001218 7 7 -0.000000535 0.000000453 0.000003276 8 7 0.000000371 0.000000062 0.000004231 9 7 -0.000001045 0.000001002 -0.000003067 10 6 -0.000000464 0.000000141 0.000000686 11 6 0.000000461 -0.000000575 -0.000000664 12 6 0.000000332 -0.000001102 0.000000970 13 6 0.000000041 0.000000364 0.000001173 14 6 -0.000000404 0.000001000 -0.000000983 15 6 0.000000488 -0.000000199 -0.000001831 16 6 0.000000851 -0.000000159 0.000001043 17 6 -0.000000449 0.000001056 0.000001735 18 6 0.000001221 -0.000000508 -0.000001559 19 6 -0.000000618 -0.000000174 0.000001224 20 6 -0.000000947 0.000001324 0.000001756 21 6 0.000000738 -0.000001444 0.000002667 22 6 0.000000814 -0.000001497 -0.000002043 23 6 -0.000000097 0.000000660 0.000002777 24 6 -0.000000047 -0.000000433 -0.000002301 25 6 0.000000132 -0.000000169 0.000002692 26 6 0.000000167 -0.000000689 -0.000002954 27 6 -0.000000312 0.000000260 -0.000000979 28 6 0.000000268 -0.000000257 -0.000003444 29 6 -0.000000520 0.000000958 -0.000002277 30 6 -0.000000529 0.000000250 -0.000002241 31 6 0.000000187 0.000001183 -0.000003516 32 1 0.000000468 -0.000000838 -0.000000489 33 1 0.000000601 -0.000000811 0.000000771 34 1 0.000000958 -0.000001184 0.000001177 35 1 -0.000000793 0.000000973 -0.000001230 36 1 -0.000000664 0.000000759 -0.000001004 37 1 -0.000000157 0.000000183 -0.000002144 38 1 -0.000000612 0.000000748 0.000001141 39 1 -0.000001163 0.000001659 0.000001168 40 1 0.000000561 -0.000000616 0.000001938 41 1 -0.000001332 0.000001982 0.000002273 42 1 0.000001023 -0.000001579 0.000003059 43 1 0.000001403 -0.000002072 -0.000002100 44 1 -0.000000687 0.000000870 0.000004164 45 1 0.000001066 -0.000001426 -0.000002804 46 1 -0.000000732 0.000000914 -0.000001511 47 1 0.000000539 -0.000000741 -0.000003453 48 1 -0.000001018 0.000001545 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000866 RMS 0.000000155 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -5.14D-11 DEPred=-6.40D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 7.34D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00299 0.00376 0.00418 0.00629 Eigenvalues --- 0.00771 0.01029 0.01289 0.01396 0.01520 Eigenvalues --- 0.01816 0.01862 0.01877 0.02048 0.02060 Eigenvalues --- 0.02121 0.02129 0.02144 0.02164 0.02168 Eigenvalues --- 0.02180 0.02195 0.02197 0.02201 0.02206 Eigenvalues --- 0.02223 0.02236 0.02244 0.02254 0.02265 Eigenvalues --- 0.02427 0.02481 0.02512 0.02774 0.04047 Eigenvalues --- 0.04853 0.05096 0.05135 0.05604 0.05642 Eigenvalues --- 0.05681 0.05703 0.06061 0.06666 0.06794 Eigenvalues --- 0.07879 0.08165 0.08534 0.09210 0.12633 Eigenvalues --- 0.14948 0.15218 0.15906 0.15969 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16064 0.16106 0.16264 0.16400 0.17080 Eigenvalues --- 0.17497 0.19284 0.20493 0.21971 0.22202 Eigenvalues --- 0.22665 0.22825 0.23445 0.23988 0.24275 Eigenvalues --- 0.24490 0.24609 0.24866 0.25000 0.25066 Eigenvalues --- 0.25223 0.25334 0.25897 0.26504 0.27565 Eigenvalues --- 0.27856 0.28734 0.29714 0.31272 0.32054 Eigenvalues --- 0.32742 0.33582 0.34239 0.34451 0.34458 Eigenvalues --- 0.34552 0.34674 0.34843 0.35060 0.35343 Eigenvalues --- 0.35359 0.35401 0.35435 0.35495 0.35558 Eigenvalues --- 0.35648 0.35893 0.35987 0.36181 0.36274 Eigenvalues --- 0.37109 0.41407 0.41608 0.42258 0.42437 Eigenvalues --- 0.42872 0.44562 0.44798 0.45270 0.46190 Eigenvalues --- 0.46515 0.46770 0.47398 0.47535 0.48023 Eigenvalues --- 0.48577 0.49288 0.49524 0.51467 0.52052 Eigenvalues --- 0.52698 0.53695 0.55295 0.56484 0.61511 Eigenvalues --- 0.64880 0.65662 1.26565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.16361039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41297340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006164 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77365 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00001 0.00001 0.00515 D2 -3.12621 0.00000 0.00000 0.00001 0.00001 -3.12620 D3 -0.00436 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D4 3.12613 -0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00001 -0.00001 -2.85270 D6 -0.76817 -0.00000 0.00000 -0.00001 -0.00001 -0.76818 D7 1.34184 -0.00000 0.00000 -0.00001 -0.00001 1.34183 D8 3.00597 -0.00000 0.00000 -0.00001 -0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01195 -0.00000 0.00000 -0.00001 -0.00001 -1.01195 D11 1.06781 -0.00000 0.00000 -0.00001 -0.00001 1.06780 D12 3.13579 -0.00000 0.00000 -0.00001 -0.00001 3.13578 D13 1.94648 -0.00000 0.00000 -0.00002 -0.00002 1.94647 D14 -2.25695 -0.00000 0.00000 -0.00002 -0.00002 -2.25697 D15 -0.18897 -0.00000 0.00000 -0.00002 -0.00002 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00001 -0.00001 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D19 0.15650 0.00000 0.00000 0.00001 0.00001 0.15651 D20 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12660 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D25 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D26 0.01776 0.00000 0.00000 0.00001 0.00001 0.01777 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93554 0.00000 0.00000 -0.00000 -0.00000 -0.93554 D31 1.22205 0.00000 0.00000 -0.00000 -0.00000 1.22205 D32 -3.01102 0.00000 0.00000 -0.00000 -0.00000 -3.01102 D33 -3.00614 -0.00000 0.00000 -0.00000 -0.00000 -3.00615 D34 -0.84855 -0.00000 0.00000 -0.00001 -0.00001 -0.84855 D35 1.20157 -0.00000 0.00000 -0.00000 -0.00000 1.20156 D36 1.16990 -0.00000 0.00000 -0.00001 -0.00001 1.16989 D37 -2.95569 -0.00000 0.00000 -0.00001 -0.00001 -2.95570 D38 -0.90558 -0.00000 0.00000 -0.00001 -0.00001 -0.90559 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 -0.00000 0.00000 0.00000 0.00000 -0.84423 D41 -2.95443 -0.00000 0.00000 0.00001 0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89727 -0.00000 0.00000 0.00001 0.00001 -0.89726 D45 -0.88567 0.00000 0.00000 0.00001 0.00001 -0.88566 D46 -2.96674 0.00000 0.00000 0.00001 0.00001 -2.96674 D47 1.20624 0.00000 0.00000 0.00001 0.00001 1.20625 D48 -3.05633 -0.00000 0.00000 0.00001 0.00001 -3.05633 D49 0.07415 -0.00000 0.00000 0.00001 0.00001 0.07416 D50 1.15649 0.00000 0.00000 0.00001 0.00001 1.15649 D51 -1.99621 0.00000 0.00000 0.00001 0.00001 -1.99620 D52 -0.95500 0.00000 0.00000 0.00001 0.00001 -0.95500 D53 2.17548 -0.00000 0.00000 0.00001 0.00001 2.17549 D54 1.11582 -0.00000 0.00000 0.00000 0.00000 1.11582 D55 -0.98268 -0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07509 -0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12168 -0.00000 0.00000 0.00000 0.00000 -3.12168 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02940 -0.00000 0.00000 0.00000 0.00000 -1.02940 D63 1.87960 -0.00000 0.00000 -0.00002 -0.00002 1.87958 D64 -1.25056 -0.00000 0.00000 -0.00002 -0.00002 -1.25059 D65 -2.23743 -0.00000 0.00000 -0.00002 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3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00001 0.00001 0.00300 D86 -3.12633 0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13041 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96706 -0.00000 0.00000 -0.00008 -0.00008 -2.96714 D90 0.17661 -0.00000 0.00000 -0.00008 -0.00008 0.17653 D91 0.18923 -0.00000 0.00000 -0.00008 -0.00008 0.18915 D92 -2.95028 -0.00000 0.00000 -0.00008 -0.00008 -2.95036 D93 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00625 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.558584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634650 2.626956 2 9 0 -3.562396 -1.014975 1.752427 3 9 0 -6.953972 -0.905587 -1.479302 4 8 0 -0.769890 0.274408 -1.204654 5 7 0 -2.137326 1.986082 0.763339 6 7 0 1.555952 -1.069005 0.257758 7 7 0 -1.854314 2.696410 -0.350230 8 7 0 -3.725067 3.486012 0.631394 9 7 0 8.612462 0.930612 -1.744869 10 6 0 -1.497529 -0.216584 -0.102442 11 6 0 -0.873337 -1.583200 0.304547 12 6 0 -1.380391 0.793578 1.067034 13 6 0 -2.971691 -0.418611 -0.466271 14 6 0 -0.802357 -2.536717 -0.889512 15 6 0 0.488935 -1.406955 0.914047 16 6 0 -3.934270 -0.801743 0.468438 17 6 0 -3.417889 -0.209612 -1.772299 18 6 0 2.655407 -0.964883 1.078213 19 6 0 -5.274558 -0.971990 0.160042 20 6 0 -4.752582 -0.369364 -2.133827 21 6 0 -3.259314 2.458871 1.324992 22 6 0 2.411232 -1.234841 2.402456 23 6 0 -5.660635 -0.748150 -1.155012 24 6 0 3.942449 -0.572232 0.492005 25 6 0 -2.835234 3.584356 -0.383855 26 6 0 5.139115 -0.645808 1.221796 27 6 0 3.981907 -0.108080 -0.832027 28 6 0 6.341850 -0.258846 0.652630 29 6 0 5.179294 0.280043 -1.412973 30 6 0 6.366922 0.207660 -0.670659 31 6 0 7.604534 0.605943 -1.262770 32 1 0 -1.531702 -2.009332 1.068475 33 1 0 -0.329661 1.063303 1.196377 34 1 0 -1.763190 0.383641 2.000255 35 1 0 -0.133369 -2.135636 -1.652297 36 1 0 -1.793946 -2.674863 -1.328538 37 1 0 -0.424971 -3.511931 -0.571105 38 1 0 -0.984566 1.224234 -1.279173 39 1 0 -2.686343 0.080418 -2.518314 40 1 0 -5.988811 -1.266178 0.920328 41 1 0 -5.089224 -0.205172 -3.151707 42 1 0 -3.685148 2.035979 2.223819 43 1 0 3.094476 -1.210560 3.240051 44 1 0 -2.900066 4.327743 -1.166273 45 1 0 5.136983 -1.019401 2.240767 46 1 0 3.056243 -0.054389 -1.394960 47 1 0 7.263696 -0.320077 1.221999 48 1 0 5.202751 0.640901 -2.436297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770165 4.686024 0.000000 4 O 4.546403 4.266723 6.301642 0.000000 5 N 4.998385 3.466332 6.049071 2.944946 0.000000 6 N 2.562184 5.332396 8.686938 3.058259 4.819696 7 N 5.870460 4.594899 6.344737 2.787851 1.350814 8 N 7.094327 4.641343 5.845254 4.734823 2.188178 9 N 9.345412 12.815755 15.676607 9.420773 11.088872 10 C 3.816032 2.888191 5.669500 1.409043 2.451664 11 C 2.840376 3.106490 6.373021 2.395640 3.814175 12 C 3.593855 2.915780 6.358914 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423513 2.826775 14 C 3.952693 4.112585 6.391463 2.828920 4.996976 15 C 1.749285 4.155696 7.834305 2.983373 4.293327 16 C 5.234480 1.353656 3.594868 3.737731 3.329855 17 C 6.232852 3.618451 3.615814 2.751072 3.590317 18 C 2.536819 6.254451 9.944072 4.298835 5.637165 19 C 6.553961 2.338598 2.347826 4.869080 4.353893 20 C 7.393721 4.115378 2.358400 4.140006 4.558647 21 C 5.883541 3.513142 5.730108 4.167519 1.340835 22 C 1.712618 6.012912 10.143150 5.040695 5.809511 23 C 7.505220 3.595415 1.342635 4.996747 4.854874 24 C 3.975863 7.622820 11.078319 5.079526 6.601686 25 C 7.016901 5.123116 6.190605 3.986868 2.087489 26 C 4.703080 8.725488 12.393795 6.453742 7.751362 27 C 4.966723 8.026106 10.984008 4.781707 6.661511 28 C 6.077429 9.993767 13.481182 7.369580 8.772023 29 C 6.285474 9.386905 12.191237 5.952833 7.821754 30 C 6.759674 10.293568 13.391767 7.157072 8.805758 31 C 8.184272 11.679860 14.638364 8.381186 10.045583 32 H 2.797563 2.362257 6.091833 3.311033 4.052557 33 H 3.242738 3.883170 7.410620 2.565367 2.075258 34 H 3.292185 2.292311 6.380724 3.357084 2.058581 35 H 4.400356 4.960469 6.932789 2.532559 5.180705 36 H 4.822492 3.921096 5.457008 3.124458 5.120378 37 H 3.893408 4.634332 7.088420 3.854441 5.911095 38 H 5.145730 4.566165 6.341135 0.976631 2.465993 39 H 6.426537 4.495174 4.501601 2.331550 3.834348 40 H 6.972099 2.577398 2.611472 5.841754 5.043389 41 H 8.346441 5.199761 2.600923 4.762107 5.370557 42 H 5.779749 3.089595 5.749010 4.832835 2.128672 43 H 2.449532 6.823872 11.105701 6.074031 6.612441 44 H 7.958840 6.123899 6.627207 4.579154 3.128667 45 H 4.435730 8.713076 12.650812 6.959598 8.008202 46 H 4.892908 7.391560 10.046693 3.844947 5.982887 47 H 6.781244 10.861331 14.483850 8.413118 9.690611 48 H 7.109332 9.854702 12.292005 6.109313 8.119355 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984050 2.255388 0.000000 9 N 7.602849 10.705908 12.821518 0.000000 10 C 3.190629 2.945205 4.382882 10.306578 0.000000 11 C 2.483552 4.439156 5.825470 10.024956 1.556565 12 C 3.570190 2.419506 3.596732 10.381845 1.549782 13 C 4.631068 3.311398 4.125352 11.732341 1.531777 14 C 3.005334 5.364984 6.865031 10.069401 2.546715 15 C 1.297479 4.891505 6.463655 8.861476 2.529085 16 C 5.500759 4.151326 4.295947 12.857693 2.570218 17 C 5.440477 3.593329 4.419246 12.084296 2.544848 18 C 1.375787 5.981898 7.792340 6.859242 4.381870 19 C 6.831899 5.041390 4.743088 14.145597 3.860762 20 C 6.782831 4.580409 4.854498 13.433750 3.839953 21 C 6.063966 2.199276 1.324018 12.357131 3.507066 22 C 2.314894 6.420817 7.942120 7.768188 4.752870 23 C 7.360571 5.196225 4.986562 14.383584 4.326883 24 C 2.448881 6.707894 8.676380 5.391769 5.483905 25 C 6.430238 1.323550 1.353589 11.829813 4.039282 26 C 3.734637 7.908839 9.797665 4.832220 6.781068 27 C 2.827767 6.492979 8.628821 4.832618 5.528860 28 C 4.870020 8.770198 10.740914 3.509771 7.875772 29 C 4.211874 7.512649 9.682217 3.509991 6.822324 30 C 5.063325 8.595654 10.690705 2.592111 7.896356 31 C 6.457770 9.729984 11.842404 1.163507 9.212517 32 H 3.327925 4.925527 5.933018 10.929878 2.141532 33 H 2.997212 2.717278 4.209217 9.414356 2.165401 34 H 4.020346 3.298785 3.917582 11.044424 2.202767 35 H 2.764023 5.292041 7.051132 9.268226 2.818820 36 H 4.039423 5.459974 6.747366 11.021167 2.763026 37 H 3.252531 6.374583 7.829933 10.138496 3.497047 38 H 3.751711 1.945944 4.034384 9.612806 1.929710 39 H 5.198540 3.498039 4.753701 11.357114 2.708860 40 H 7.576367 5.866046 5.271748 15.004211 4.724333 41 H 7.518579 5.170310 5.458719 13.820471 4.711520 42 H 6.401208 3.227050 2.154068 12.969331 3.907840 43 H 3.358745 7.255691 8.681535 7.738360 5.766001 44 H 7.142048 2.102563 2.149592 12.017220 4.873372 45 H 4.093723 8.330591 10.070986 5.636205 7.081801 46 H 2.451896 5.724677 7.913704 5.653692 4.736428 47 H 5.836864 9.731865 11.644227 3.490802 8.861372 48 H 4.845705 7.640613 9.859581 3.491151 7.146742 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905517 3.061293 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163360 3.070124 1.395359 3.829235 4.486601 17 C 3.560165 3.635877 1.395881 3.610504 4.890128 18 C 3.665093 4.402270 5.860724 4.277703 2.217202 19 C 4.445808 4.370859 2.449835 4.852888 5.828857 20 C 4.740001 4.792663 2.440234 4.674401 6.151393 21 C 4.803387 2.523904 3.401654 5.991374 5.400264 22 C 3.912923 4.502693 6.153997 4.781118 2.437255 23 C 5.074036 5.063092 2.795242 5.183852 6.521674 24 C 4.924326 5.525280 6.981921 5.317985 3.577938 25 C 5.570150 3.465557 4.006141 6.469607 6.135783 26 C 6.153830 6.678304 8.287724 6.582875 4.722100 27 C 5.200113 5.759659 6.970132 5.365703 4.115423 28 C 7.343976 7.804636 9.381872 7.655494 5.970185 29 C 6.561699 7.031617 8.235468 6.632368 5.500951 30 C 7.521938 7.961390 9.361821 7.679717 6.298334 31 C 8.895118 9.283969 10.655547 8.982842 7.708570 32 H 1.094815 2.806992 2.638069 2.154946 2.114161 33 H 2.845158 1.092482 3.455546 4.187424 2.617630 34 H 2.745127 1.088800 2.861439 4.219294 3.075410 35 H 2.163788 4.186899 3.522912 1.090987 2.739409 36 H 2.169382 4.235550 2.687241 1.093196 3.442139 37 H 2.165134 4.704651 4.008167 1.093090 2.733463 38 H 3.225247 2.418021 2.703408 3.785470 3.728883 39 H 3.744751 3.881859 2.131041 3.612727 4.906706 40 H 5.162148 5.049916 3.426958 5.638182 6.479278 41 H 5.623020 5.705324 3.426524 5.378741 7.006461 42 H 4.968736 2.862449 3.710878 6.238017 5.567070 43 H 4.949705 5.363116 7.152789 5.830719 3.498244 44 H 6.419516 4.448302 4.798230 7.183160 6.978526 45 H 6.339618 6.865910 8.569691 6.883070 4.849200 46 H 4.546117 5.144335 6.109919 4.615867 3.708372 47 H 8.285439 8.716908 10.374156 8.627467 6.868299 48 H 7.026927 7.458848 8.474968 6.967864 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751354 0.000000 19 C 1.385809 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438146 4.091351 6.838634 4.145977 4.710859 22 C 6.647811 7.242812 1.373360 8.010548 8.523330 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880096 7.709289 1.467750 9.231642 9.085137 25 C 4.601320 4.081845 7.278761 5.196770 4.729749 26 C 9.105941 9.076187 2.508232 10.472741 10.449033 27 C 8.052219 7.459987 2.478454 9.349476 8.834832 28 C 10.292099 10.056600 3.777495 11.648698 11.439536 29 C 9.368405 8.618610 3.758438 10.645422 9.979155 30 C 10.413020 9.855468 4.267171 11.730546 11.230191 31 C 11.752560 11.064292 5.695749 13.053172 12.426114 32 H 2.755113 3.855735 4.315420 3.988773 4.828904 33 H 4.123287 4.468837 3.610835 5.446873 5.718832 34 H 2.909499 4.161988 4.710910 4.189729 5.156948 35 H 4.552322 3.809467 4.074755 5.574089 4.968775 36 H 3.364326 2.985227 5.339778 4.150941 3.836320 37 H 4.554223 4.615814 4.323938 5.523077 5.571899 38 H 3.982396 2.867080 4.857870 5.029789 4.179466 39 H 3.355029 1.084350 6.523952 3.870402 2.149298 40 H 2.154309 3.869912 8.650909 1.083854 3.414733 41 H 3.846462 2.167060 8.857127 3.404415 1.084604 42 H 3.346055 4.591630 7.107758 3.979105 5.090596 43 H 7.566520 8.278674 2.219613 8.920992 9.547906 44 H 5.482106 4.606842 7.994554 5.956887 5.141088 45 H 9.245331 9.484002 2.740934 10.617526 10.833426 46 H 7.273105 6.486976 2.665756 8.524217 7.850025 47 H 11.233623 11.093884 4.655402 12.600022 12.476175 48 H 9.695559 8.687905 4.628098 10.914047 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711873 8.834448 0.000000 24 C 7.857915 2.536434 9.744887 0.000000 25 C 2.089669 7.649418 5.229549 7.998834 0.000000 26 C 8.954512 3.030224 11.058674 1.403574 9.168568 27 C 7.979803 3.768088 9.669159 1.403586 7.765846 28 C 10.001020 4.411826 12.147701 2.425106 10.003169 29 C 9.135308 4.951216 10.891639 2.425923 8.729848 30 C 10.085384 5.212708 12.075193 2.799659 9.806325 31 C 11.320470 6.617609 13.334538 4.228262 10.891841 32 H 4.797425 4.233918 4.856189 5.688927 5.924340 33 H 3.247617 3.774729 6.101613 4.628394 3.889825 34 H 2.645930 4.495225 5.140694 5.978530 4.132534 35 H 6.304385 4.871083 5.720409 4.863595 6.451925 36 H 5.961858 5.803232 4.323612 6.375081 6.415180 37 H 6.875984 4.698005 5.949085 5.370883 7.496781 38 H 3.671577 5.579684 5.076547 5.535326 3.129975 39 H 4.555912 7.206188 3.375134 7.309504 4.105565 40 H 4.635720 8.529854 2.164045 9.964685 5.930736 41 H 5.521461 9.389664 2.146654 9.745896 5.205959 42 H 1.080770 6.920695 4.803168 8.245131 3.149570 43 H 7.583061 1.081193 9.807261 2.945892 8.443067 44 H 3.134987 8.478682 5.778024 8.577858 1.081206 45 H 9.134266 2.739028 11.322254 2.164496 9.572851 46 H 7.321261 4.028632 8.747733 2.148059 6.998021 47 H 10.884249 5.077074 13.148070 3.409862 10.945855 48 H 9.437100 5.892752 11.026528 3.411013 8.802594 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810469 6.134049 8.076506 7.512409 8.386173 33 H 5.729678 4.906749 6.822961 6.145795 7.004439 34 H 7.021935 6.424154 8.241393 7.736856 8.559408 35 H 6.187009 4.660400 7.124851 5.840991 6.979143 36 H 7.660848 6.339983 8.715121 7.573948 8.679948 37 H 6.510622 5.574483 7.607230 6.818768 7.744358 38 H 6.873963 5.161478 7.720606 6.237193 7.446347 39 H 8.703655 6.880745 9.574876 7.945431 9.240758 40 H 11.149281 10.189562 12.374635 11.513543 12.544623 41 H 11.132862 9.363534 12.047627 10.425982 11.728995 42 H 9.277049 8.527539 10.405554 9.741043 10.619080 43 H 2.927942 4.311011 4.259806 5.312156 5.292816 44 H 9.750257 8.194498 10.476556 9.039956 10.153708 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319136 3.301871 0.000000 34 H 9.922248 2.578395 1.778529 0.000000 35 H 8.218463 3.061681 4.287970 4.726966 0.000000 36 H 9.954870 2.501475 4.742702 4.520648 1.775697 37 H 9.050317 2.484125 4.905696 4.855739 1.774316 38 H 8.611341 4.033207 2.565765 3.473830 3.486041 39 H 10.380497 4.308748 4.507654 4.621863 3.489779 40 H 13.894236 4.521068 6.126065 4.663048 6.454499 41 H 12.859141 5.806970 6.570260 6.160513 5.525886 42 H 11.902027 4.726171 3.641570 2.544430 6.711318 43 H 6.626893 5.172552 4.590399 5.260750 5.933787 44 H 11.144852 6.857481 4.779715 5.184142 7.047418 45 H 4.583157 6.842922 5.942440 7.045478 6.646694 46 H 4.597876 5.562333 4.407789 5.911539 3.817256 47 H 2.673530 8.957464 7.718384 9.087660 8.140909 48 H 2.673378 8.041146 6.631918 8.262779 6.066136 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982523 4.821386 0.000000 39 H 3.131057 4.670161 2.395794 0.000000 40 H 4.963738 6.182564 6.006865 4.954178 0.000000 41 H 4.503574 6.272912 4.732632 2.501318 4.303076 42 H 6.195799 7.015673 4.497002 5.225864 4.232043 43 H 6.849296 5.675185 6.556690 8.260948 9.374983 44 H 7.091285 8.242622 3.648789 4.462450 6.722069 45 H 7.969835 6.712277 7.409267 9.222954 11.206594 46 H 5.513223 4.975157 4.239861 5.852981 9.414988 47 H 9.700058 8.515794 8.756402 10.637368 13.289660 48 H 7.821458 7.238523 6.321559 7.909404 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990866 0.000000 43 H 10.432561 7.585252 0.000000 44 H 5.411255 4.166685 9.274860 0.000000 45 H 11.589524 9.336254 2.281873 10.236896 0.000000 46 H 8.334118 7.931681 4.777188 7.398175 4.298749 47 H 13.104852 11.244191 4.716767 11.428391 2.459644 48 H 10.351445 10.132013 6.331956 8.992297 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485017 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057377294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514728971 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2509 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1537 434. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001197 -0.000001211 -0.000001075 2 9 0.000000868 -0.000001169 0.000000859 3 9 -0.000001273 0.000000842 0.000002360 4 8 0.000000007 0.000001142 0.000000351 5 7 -0.000000356 -0.000000093 0.000002512 6 7 -0.000000300 -0.000000198 -0.000001068 7 7 -0.000000395 -0.000000282 0.000002071 8 7 -0.000000263 -0.000001068 0.000003323 9 7 -0.000001121 0.000000999 -0.000003070 10 6 -0.000000864 -0.000000020 0.000000987 11 6 0.000000443 -0.000000385 -0.000000833 12 6 0.000000656 -0.000001138 0.000000893 13 6 -0.000000399 0.000000279 0.000001246 14 6 -0.000000505 0.000000830 -0.000000943 15 6 0.000000778 -0.000000731 -0.000001668 16 6 0.000000779 -0.000000256 0.000001352 17 6 -0.000000649 0.000001107 0.000001501 18 6 0.000000877 -0.000000292 -0.000001592 19 6 -0.000000742 -0.000000147 0.000001164 20 6 -0.000001185 0.000001279 0.000001810 21 6 0.000001418 -0.000000981 0.000003508 22 6 0.000000943 -0.000002031 -0.000001985 23 6 0.000000473 0.000000682 0.000002795 24 6 0.000000031 -0.000000353 -0.000002317 25 6 0.000000713 0.000000884 0.000004000 26 6 0.000000544 -0.000000669 -0.000002906 27 6 -0.000000353 0.000000388 -0.000001339 28 6 0.000000119 -0.000000319 -0.000003437 29 6 -0.000000351 0.000000936 -0.000002056 30 6 -0.000000369 0.000000331 -0.000002454 31 6 -0.000000121 0.000001071 -0.000003320 32 1 0.000000342 -0.000000751 -0.000000392 33 1 0.000000567 -0.000000638 0.000000794 34 1 0.000000899 -0.000001301 0.000001105 35 1 -0.000000749 0.000001028 -0.000001267 36 1 -0.000000607 0.000000762 -0.000000966 37 1 -0.000000173 0.000000281 -0.000002136 38 1 -0.000000407 0.000000791 0.000001338 39 1 -0.000001261 0.000001543 0.000001269 40 1 0.000000600 -0.000000627 0.000002011 41 1 -0.000001363 0.000001986 0.000002243 42 1 0.000000896 -0.000001462 0.000002995 43 1 0.000001510 -0.000002075 -0.000002174 44 1 -0.000000678 0.000000763 0.000004114 45 1 0.000001049 -0.000001485 -0.000002821 46 1 -0.000000663 0.000000956 -0.000001506 47 1 0.000000548 -0.000000776 -0.000003409 48 1 -0.000001110 0.000001578 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000155 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -2.27D-11 DEPred=-4.56D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.79D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00129 0.00287 0.00338 0.00377 0.00631 Eigenvalues --- 0.00757 0.01021 0.01274 0.01394 0.01522 Eigenvalues --- 0.01815 0.01864 0.01903 0.02047 0.02060 Eigenvalues --- 0.02122 0.02128 0.02163 0.02167 0.02172 Eigenvalues --- 0.02179 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02236 0.02244 0.02254 0.02265 0.02387 Eigenvalues --- 0.02471 0.02506 0.02579 0.02815 0.04049 Eigenvalues --- 0.04875 0.05123 0.05171 0.05613 0.05641 Eigenvalues --- 0.05684 0.05719 0.06065 0.06674 0.06799 Eigenvalues --- 0.07888 0.08182 0.08531 0.09203 0.12730 Eigenvalues --- 0.14966 0.15261 0.15926 0.15976 0.15999 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16017 Eigenvalues --- 0.16057 0.16118 0.16337 0.16447 0.17072 Eigenvalues --- 0.17446 0.19332 0.20495 0.21826 0.22145 Eigenvalues --- 0.22632 0.22770 0.23455 0.23927 0.24223 Eigenvalues --- 0.24461 0.24649 0.24865 0.24999 0.25068 Eigenvalues --- 0.25244 0.25531 0.25883 0.26432 0.27654 Eigenvalues --- 0.27759 0.28746 0.29799 0.31148 0.32017 Eigenvalues --- 0.32790 0.33551 0.34234 0.34452 0.34456 Eigenvalues --- 0.34568 0.34646 0.34851 0.35111 0.35343 Eigenvalues --- 0.35364 0.35415 0.35469 0.35496 0.35558 Eigenvalues --- 0.35596 0.35894 0.35982 0.36103 0.36296 Eigenvalues --- 0.36921 0.41247 0.41561 0.42294 0.42861 Eigenvalues --- 0.43142 0.44732 0.44991 0.45497 0.46182 Eigenvalues --- 0.46519 0.46763 0.47376 0.47504 0.48132 Eigenvalues --- 0.48551 0.49298 0.49448 0.49803 0.52054 Eigenvalues --- 0.52717 0.53720 0.55488 0.56622 0.61052 Eigenvalues --- 0.65062 0.66083 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.94397958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29420196D-03 Quartic linear search produced a step of -0.33524. Iteration 1 RMS(Cart)= 0.00001361 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 3.30567 0.00000 -0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77365 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 -0.00000 0.00000 1.91262 A5 2.26713 0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 -0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 -0.00000 0.00000 0.00000 2.17838 A39 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0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 -0.00000 -0.00000 0.00000 -0.00000 2.25263 A60 2.06874 0.00000 -0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 -0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 -0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12244 0.00000 -0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 -0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 -0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A75 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A76 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0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 0.00000 -0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.294039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634620 2.626963 2 9 0 -3.562398 -1.014980 1.752424 3 9 0 -6.953965 -0.905602 -1.479315 4 8 0 -0.769885 0.274422 -1.204641 5 7 0 -2.137338 1.986083 0.763347 6 7 0 1.555955 -1.068998 0.257760 7 7 0 -1.854321 2.696416 -0.350219 8 7 0 -3.725094 3.485996 0.631386 9 7 0 8.612472 0.930580 -1.744881 10 6 0 -1.497530 -0.216576 -0.102436 11 6 0 -0.873335 -1.583191 0.304552 12 6 0 -1.380399 0.793583 1.067043 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802354 -2.536706 -0.889508 15 6 0 0.488936 -1.406944 0.914051 16 6 0 -3.934269 -0.801746 0.468435 17 6 0 -3.417884 -0.209608 -1.772300 18 6 0 2.655410 -0.964873 1.078215 19 6 0 -5.274556 -0.972000 0.160034 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259336 2.458861 1.324989 22 6 0 2.411234 -1.234826 2.402458 23 6 0 -5.660630 -0.748159 -1.155020 24 6 0 3.942452 -0.572231 0.492003 25 6 0 -2.835245 3.584358 -0.383848 26 6 0 5.139120 -0.645818 1.221791 27 6 0 3.981910 -0.108076 -0.832027 28 6 0 6.341857 -0.258864 0.652622 29 6 0 5.179299 0.280040 -1.412976 30 6 0 6.366928 0.207645 -0.670666 31 6 0 7.604542 0.605920 -1.262780 32 1 0 -1.531699 -2.009326 1.068480 33 1 0 -0.329670 1.063313 1.196388 34 1 0 -1.763197 0.383643 2.000263 35 1 0 -0.133370 -2.135622 -1.652295 36 1 0 -1.793943 -2.674857 -1.328533 37 1 0 -0.424963 -3.511920 -0.571104 38 1 0 -0.984561 1.224248 -1.279157 39 1 0 -2.686338 0.080426 -2.518313 40 1 0 -5.988809 -1.266193 0.920318 41 1 0 -5.089216 -0.205175 -3.151712 42 1 0 -3.685177 2.035960 2.223809 43 1 0 3.094479 -1.210543 3.240053 44 1 0 -2.900077 4.327746 -1.166265 45 1 0 5.136989 -1.019415 2.240760 46 1 0 3.056245 -0.054375 -1.394957 47 1 0 7.263704 -0.320104 1.221987 48 1 0 5.202755 0.640901 -2.436299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770164 4.686025 0.000000 4 O 4.546390 4.266722 6.301646 0.000000 5 N 4.998371 3.466330 6.049072 2.944944 0.000000 6 N 2.562184 5.332398 8.686936 3.058255 4.819704 7 N 5.870444 4.594898 6.344742 2.787848 1.350814 8 N 7.094315 4.641334 5.845237 4.734814 2.188177 9 N 9.345412 12.815763 15.676608 9.420777 11.088900 10 C 3.816025 2.888188 5.669500 1.409043 2.451662 11 C 2.840376 3.106486 6.373019 2.395640 3.814173 12 C 3.593842 2.915779 6.358915 2.408901 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826772 14 C 3.952699 4.112578 6.391454 2.828923 4.996973 15 C 1.749285 4.155696 7.834304 2.983367 4.293327 16 C 5.234478 1.353657 3.594868 3.737732 3.329854 17 C 6.232848 3.618451 3.615814 2.751076 3.590316 18 C 2.536819 6.254454 9.944071 4.298829 5.637173 19 C 6.553961 2.338598 2.347826 4.869083 4.353893 20 C 7.393718 4.115377 2.358400 4.140010 4.558647 21 C 5.883530 3.513134 5.730097 4.167513 1.340835 22 C 1.712617 6.012916 10.143151 5.040686 5.809514 23 C 7.505218 3.595415 1.342636 4.996751 4.854874 24 C 3.975863 7.622825 11.078318 5.079522 6.601700 25 C 7.016885 5.123115 6.190609 3.986865 2.087489 26 C 4.703081 8.725495 12.393795 6.453740 7.751381 27 C 4.966722 8.026110 10.984007 4.781706 6.661526 28 C 6.077430 9.993774 13.481183 7.369579 8.772046 29 C 6.285474 9.386910 12.191236 5.952833 7.821773 30 C 6.759674 10.293575 13.391767 7.157073 8.805781 31 C 8.184272 11.679868 14.638364 8.381187 10.045609 32 H 2.797565 2.362253 6.091833 3.311033 4.052554 33 H 3.242722 3.883170 7.410621 2.565362 2.075258 34 H 3.292173 2.292311 6.380727 3.357083 2.058581 35 H 4.400363 4.960462 6.932776 2.532559 5.180702 36 H 4.822496 3.921086 5.456997 3.124466 5.120375 37 H 3.893420 4.634327 7.088414 3.854442 5.911094 38 H 5.145713 4.566165 6.341144 0.976631 2.465991 39 H 6.426533 4.495174 4.501600 2.331557 3.834348 40 H 6.972098 2.577398 2.611473 5.841756 5.043389 41 H 8.346438 5.199761 2.600923 4.762112 5.370558 42 H 5.779741 3.089581 5.748990 4.832827 2.128672 43 H 2.449531 6.823876 11.105703 6.074022 6.612443 44 H 7.958824 6.123899 6.627212 4.579151 3.128667 45 H 4.435731 8.713083 12.650813 6.959596 8.008221 46 H 4.892907 7.391562 10.046691 3.844944 5.982896 47 H 6.781245 10.861339 14.483851 8.413117 9.690636 48 H 7.109331 9.854707 12.292003 6.109314 8.119373 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602849 10.705934 12.821557 0.000000 10 C 3.190632 2.945203 4.382873 10.306587 0.000000 11 C 2.483552 4.439155 5.825462 10.024956 1.556565 12 C 3.570199 2.419505 3.596731 10.381867 1.549782 13 C 4.631068 3.311397 4.125336 11.732347 1.531777 14 C 3.005331 5.364983 6.865018 10.069394 2.546715 15 C 1.297479 4.891502 6.463653 8.861476 2.529084 16 C 5.500760 4.151327 4.295933 12.857699 2.570217 17 C 5.440475 3.593330 4.419228 12.084298 2.544849 18 C 1.375787 5.981901 7.792350 6.859242 4.381871 19 C 6.831899 5.041393 4.743073 14.145602 3.860762 20 C 6.782828 4.580412 4.854479 13.433751 3.839953 21 C 6.063974 2.199276 1.324018 12.357166 3.507059 22 C 2.314894 6.420814 7.942127 7.768189 4.752869 23 C 7.360569 5.196228 4.986544 14.383586 4.326883 24 C 2.448881 6.707904 8.676399 5.391770 5.483909 25 C 6.430242 1.323550 1.353590 11.829843 4.039279 26 C 3.734637 7.908853 9.797691 4.832220 6.781073 27 C 2.827767 6.492990 8.628838 4.832619 5.528865 28 C 4.870020 8.770217 10.740946 3.509771 7.875778 29 C 4.211874 7.512665 9.682240 3.509992 6.822330 30 C 5.063325 8.595674 10.690735 2.592111 7.896363 31 C 6.457771 9.730007 11.842439 1.163507 9.212525 32 H 3.327925 4.925525 5.933009 10.929879 2.141533 33 H 2.997224 2.717274 4.209219 9.414381 2.165400 34 H 4.020354 3.298785 3.917583 11.044444 2.202768 35 H 2.764021 5.292038 7.051118 9.268221 2.818817 36 H 4.039421 5.459974 6.747350 11.021162 2.763026 37 H 3.252525 6.374582 7.829922 10.138481 3.497047 38 H 3.751707 1.945942 4.034377 9.612813 1.929711 39 H 5.198539 3.498040 4.753685 11.357115 2.708862 40 H 7.576367 5.866049 5.271735 15.004217 4.724332 41 H 7.518576 5.170313 5.458700 13.820469 4.711520 42 H 6.401216 3.227050 2.154068 12.969369 3.907830 43 H 3.358745 7.255688 8.681543 7.738361 5.765999 44 H 7.142052 2.102564 2.149592 12.017250 4.873370 45 H 4.093722 8.330606 10.071014 5.636204 7.081805 46 H 2.451898 5.724683 7.913713 5.653693 4.736432 47 H 5.836864 9.731886 11.644263 3.490801 8.861379 48 H 4.845706 7.640629 9.859602 3.491152 7.146748 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520618 2.520449 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891391 3.854611 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829228 4.486600 17 C 3.560165 3.635878 1.395881 3.610499 4.890127 18 C 3.665094 4.402278 5.860725 4.277701 2.217202 19 C 4.445806 4.370859 2.449835 4.852879 5.828856 20 C 4.740000 4.792664 2.440234 4.674394 6.151391 21 C 4.803382 2.523903 3.401643 5.991364 5.400264 22 C 3.912923 4.502695 6.153998 4.781118 2.437255 23 C 5.074034 5.063093 2.795242 5.183844 6.521673 24 C 4.924325 5.525293 6.981923 5.317981 3.577938 25 C 5.570148 3.465557 4.006138 6.469603 6.135781 26 C 6.153829 6.678319 8.287727 6.582868 4.722099 27 C 5.200114 5.759672 6.970134 5.365700 4.115424 28 C 7.343976 7.804654 9.381875 7.655487 5.970185 29 C 6.561700 7.031632 8.235471 6.632364 5.500951 30 C 7.521938 7.961409 9.361824 7.679711 6.298334 31 C 8.895118 9.283989 10.655551 8.982836 7.708570 32 H 1.094815 2.806990 2.638071 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187426 2.617632 34 H 2.745128 1.088800 2.861441 4.219293 3.075412 35 H 2.163787 4.186899 3.522904 1.090986 2.739410 36 H 2.169382 4.235549 2.687237 1.093196 3.442139 37 H 2.165134 4.704651 4.008165 1.093090 2.733463 38 H 3.225247 2.418018 2.703413 3.785472 3.728877 39 H 3.744752 3.881861 2.131042 3.612725 4.906705 40 H 5.162145 5.049916 3.426958 5.638173 6.479278 41 H 5.623019 5.705325 3.426524 5.378735 7.006458 42 H 4.968728 2.862448 3.710862 6.238004 5.567071 43 H 4.949705 5.363117 7.152790 5.830720 3.498244 44 H 6.419514 4.448302 4.798228 7.183157 6.978523 45 H 6.339617 6.865925 8.569694 6.883063 4.849199 46 H 4.546120 5.144345 6.109920 4.615867 3.708373 47 H 8.285437 8.716927 10.374160 8.627458 6.868298 48 H 7.026928 7.458863 8.474971 6.967861 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619842 6.751353 0.000000 19 C 1.385809 2.786106 7.982949 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438136 4.091340 6.838645 4.145967 4.710846 22 C 6.647813 7.242810 1.373360 8.010551 8.523329 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880099 7.709288 1.467750 9.231645 9.085135 25 C 4.601320 4.081843 7.278765 5.196772 4.729750 26 C 9.105946 9.076188 2.508232 10.472744 10.449033 27 C 8.052222 7.459986 2.478453 9.349477 8.834831 28 C 10.292104 10.056601 3.777495 11.648702 11.439536 29 C 9.368409 8.618609 3.758438 10.645424 9.979154 30 C 10.413024 9.855468 4.267171 11.730549 11.230190 31 C 11.752565 11.064293 5.695749 13.053176 12.426113 32 H 2.755113 3.855737 4.315421 3.988772 4.828905 33 H 4.123287 4.468837 3.610845 5.446874 5.718832 34 H 2.909501 4.161991 4.710919 4.189732 5.156952 35 H 4.552313 3.809457 4.074755 5.574078 4.968763 36 H 3.364317 2.985224 5.339777 4.150930 3.836314 37 H 4.554219 4.615811 4.323933 5.523071 5.571894 38 H 3.982399 2.867088 4.857864 5.029795 4.179475 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154309 3.869912 8.650910 1.083854 3.414733 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346037 4.591613 7.107772 3.979085 5.090577 43 H 7.566524 8.278673 2.219613 8.920996 9.547905 44 H 5.482106 4.606841 7.994557 5.956890 5.141090 45 H 9.245336 9.484002 2.740935 10.617530 10.833426 46 H 7.273106 6.486974 2.665756 8.524217 7.850022 47 H 11.233629 11.093885 4.655402 12.600027 12.476175 48 H 9.695562 8.687905 4.628098 10.914048 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711861 8.834449 0.000000 24 C 7.857934 2.536434 9.744887 0.000000 25 C 2.089669 7.649417 5.229551 7.998845 0.000000 26 C 8.954537 3.030225 11.058675 1.403573 9.168586 27 C 7.979820 3.768088 9.669158 1.403586 7.765858 28 C 10.001050 4.411827 12.147702 2.425106 10.003191 29 C 9.135330 4.951216 10.891638 2.425923 8.729865 30 C 10.085413 5.212708 12.075194 2.799659 9.806347 31 C 11.320502 6.617610 13.334539 4.228263 10.891867 32 H 4.797417 4.233919 4.856188 5.688927 5.924338 33 H 3.247620 3.774732 6.101614 4.628411 3.889823 34 H 2.645932 4.495228 5.140698 5.978543 4.132535 35 H 6.304375 4.871085 5.720397 4.863592 6.451919 36 H 5.961846 5.803232 4.323602 6.375078 6.415178 37 H 6.875977 4.698005 5.949079 5.370874 7.496778 38 H 3.671572 5.579674 5.076556 5.535323 3.129973 39 H 4.555902 7.206186 3.375134 7.309503 4.105563 40 H 4.635710 8.529857 2.164045 9.964687 5.930738 41 H 5.521449 9.389662 2.146654 9.745893 5.205960 42 H 1.080770 6.920707 4.803147 8.245152 3.149571 43 H 7.583070 1.081193 9.807263 2.945892 8.443066 44 H 3.134987 8.478680 5.778027 8.577869 1.081206 45 H 9.134293 2.739030 11.322256 2.164496 9.572868 46 H 7.321271 4.028631 8.747732 2.148059 6.998027 47 H 10.884283 5.077075 13.148072 3.409862 10.945880 48 H 9.437121 5.892751 11.026527 3.411013 8.802610 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451645 1.428604 32 H 6.810468 6.134050 8.076505 7.512410 8.386173 33 H 5.729697 4.906765 6.822983 6.145814 7.004461 34 H 7.021950 6.424166 8.241410 7.736871 8.559426 35 H 6.187005 4.660399 7.124845 5.840989 6.979138 36 H 7.660843 6.339982 8.715115 7.573945 8.679944 37 H 6.510609 5.574475 7.607215 6.818758 7.744344 38 H 6.873962 5.161478 7.720608 6.237195 7.446350 39 H 8.703654 6.880744 9.574876 7.945430 9.240758 40 H 11.149285 10.189564 12.374639 11.513546 12.544627 41 H 11.132859 9.363531 12.047625 10.425979 11.728992 42 H 9.277079 8.527559 10.405587 9.741067 10.619112 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750273 8.194509 10.476577 9.039972 10.153729 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301869 0.000000 34 H 9.922267 2.578393 1.778529 0.000000 35 H 8.218458 3.061681 4.287973 4.726966 0.000000 36 H 9.954865 2.501474 4.742703 4.520646 1.775697 37 H 9.050302 2.484128 4.905697 4.855740 1.774315 38 H 8.611346 4.033207 2.565756 3.473828 3.486041 39 H 10.380497 4.308751 4.507655 4.621867 3.489772 40 H 13.894241 4.521065 6.126065 4.663050 6.454488 41 H 12.859138 5.806971 6.570260 6.160516 5.525875 42 H 11.902062 4.726160 3.641575 2.544431 6.711305 43 H 6.626894 5.172553 4.590401 5.260753 5.933789 44 H 11.144878 6.857479 4.779712 5.184144 7.047412 45 H 4.583157 6.842921 5.942460 7.045493 6.646690 46 H 4.597877 5.562336 4.407801 5.911548 3.817257 47 H 2.673530 8.957463 7.718407 9.087679 8.140903 48 H 2.673378 8.041147 6.631936 8.262793 6.066134 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982531 4.821387 0.000000 39 H 3.131059 4.670160 2.395805 0.000000 40 H 4.963725 6.182557 6.006870 4.954178 0.000000 41 H 4.503569 6.272907 4.732643 2.501316 4.303076 42 H 6.195780 7.015662 4.496996 5.225850 4.232024 43 H 6.849296 5.675185 6.556678 8.260946 9.374987 44 H 7.091284 8.242619 3.648787 4.462448 6.722072 45 H 7.969828 6.712263 7.409265 9.222954 11.206599 46 H 5.513226 4.975154 4.239858 5.852979 9.414988 47 H 9.700051 8.515777 8.756404 10.637368 13.289665 48 H 7.821457 7.238514 6.321563 7.909403 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990847 0.000000 43 H 10.432559 7.585266 0.000000 44 H 5.411257 4.166686 9.274858 0.000000 45 H 11.589522 9.336285 2.281878 10.236912 0.000000 46 H 8.334114 7.931692 4.777186 7.398179 4.298749 47 H 13.104849 11.244228 4.716769 11.428416 2.459644 48 H 10.351441 10.132035 6.331955 8.992313 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485017 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628214 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061143517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518494415 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 903. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2826 2635. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001312 -0.000002126 -0.000001382 2 9 0.000000724 -0.000001137 0.000000929 3 9 -0.000001050 0.000000866 0.000002454 4 8 -0.000000439 0.000000717 0.000000158 5 7 -0.000000191 -0.000000386 0.000002301 6 7 0.000000006 -0.000000478 -0.000001123 7 7 0.000000444 0.000000769 0.000002794 8 7 0.000000849 0.000000209 0.000004203 9 7 -0.000001019 0.000001079 -0.000003170 10 6 -0.000000391 -0.000000124 0.000001132 11 6 0.000000282 -0.000000120 -0.000000838 12 6 0.000000734 -0.000000924 0.000000965 13 6 -0.000000036 0.000000379 0.000000841 14 6 -0.000000419 0.000000569 -0.000001061 15 6 0.000000552 -0.000000169 -0.000001217 16 6 0.000000438 -0.000000435 0.000001713 17 6 -0.000000800 0.000001159 0.000001304 18 6 0.000000670 -0.000000832 -0.000001724 19 6 -0.000000471 -0.000000131 0.000001375 20 6 -0.000001189 0.000001255 0.000001943 21 6 0.000000655 -0.000001256 0.000002882 22 6 0.000000951 -0.000001238 -0.000001826 23 6 0.000000306 0.000000762 0.000002400 24 6 0.000000145 -0.000000393 -0.000002213 25 6 -0.000000892 -0.000000614 0.000003253 26 6 0.000000684 -0.000000706 -0.000002808 27 6 -0.000000417 0.000000536 -0.000001720 28 6 0.000000075 -0.000000440 -0.000003011 29 6 -0.000000551 0.000000890 -0.000002037 30 6 -0.000000322 0.000000449 -0.000002713 31 6 -0.000000236 0.000000949 -0.000003162 32 1 0.000000484 -0.000000764 -0.000000474 33 1 0.000000519 -0.000000703 0.000000848 34 1 0.000000795 -0.000001311 0.000001065 35 1 -0.000000711 0.000001069 -0.000001280 36 1 -0.000000586 0.000000789 -0.000000900 37 1 -0.000000205 0.000000331 -0.000002111 38 1 -0.000000564 0.000000902 0.000001270 39 1 -0.000001083 0.000001606 0.000001324 40 1 0.000000565 -0.000000638 0.000002017 41 1 -0.000001373 0.000001981 0.000002228 42 1 0.000000883 -0.000001403 0.000003039 43 1 0.000001521 -0.000001970 -0.000002167 44 1 -0.000000559 0.000000727 0.000004173 45 1 0.000001039 -0.000001441 -0.000002873 46 1 -0.000000579 0.000000919 -0.000001462 47 1 0.000000584 -0.000000766 -0.000003391 48 1 -0.000001134 0.000001592 -0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000098 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 7.28D-12 DEPred=-3.29D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 5.60D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00111 0.00285 0.00348 0.00374 0.00623 Eigenvalues --- 0.00743 0.01016 0.01262 0.01409 0.01522 Eigenvalues --- 0.01818 0.01866 0.01909 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02166 0.02168 Eigenvalues --- 0.02179 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02236 0.02244 0.02254 0.02266 0.02437 Eigenvalues --- 0.02477 0.02513 0.02743 0.02957 0.04052 Eigenvalues --- 0.04900 0.05139 0.05230 0.05616 0.05643 Eigenvalues --- 0.05689 0.05825 0.06155 0.06682 0.06750 Eigenvalues --- 0.07882 0.08216 0.08579 0.09186 0.12735 Eigenvalues --- 0.14739 0.15309 0.15895 0.15973 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16025 0.16099 0.16302 0.16372 0.17041 Eigenvalues --- 0.17420 0.19334 0.20523 0.21760 0.22118 Eigenvalues --- 0.22605 0.22763 0.23360 0.23937 0.24059 Eigenvalues --- 0.24499 0.24672 0.24891 0.24998 0.25030 Eigenvalues --- 0.25253 0.25571 0.25868 0.26476 0.27644 Eigenvalues --- 0.27896 0.28755 0.29820 0.31215 0.32063 Eigenvalues --- 0.32784 0.33566 0.34253 0.34451 0.34455 Eigenvalues --- 0.34574 0.34597 0.34864 0.35090 0.35343 Eigenvalues --- 0.35368 0.35419 0.35438 0.35490 0.35563 Eigenvalues --- 0.35566 0.35894 0.36001 0.36062 0.36357 Eigenvalues --- 0.36850 0.41058 0.41560 0.42301 0.42818 Eigenvalues --- 0.43045 0.44596 0.44800 0.45468 0.46290 Eigenvalues --- 0.46528 0.46728 0.47215 0.47446 0.47672 Eigenvalues --- 0.48639 0.49384 0.49471 0.50208 0.52067 Eigenvalues --- 0.52652 0.53760 0.55457 0.56391 0.60914 Eigenvalues --- 0.65258 0.65700 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.56112194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10880715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000484 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 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0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 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-0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000005 0.000004 NO Predicted change in Energy=-1.734298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634627 2.626962 2 9 0 -3.562396 -1.014984 1.752425 3 9 0 -6.953968 -0.905600 -1.479309 4 8 0 -0.769887 0.274418 -1.204644 5 7 0 -2.137335 1.986083 0.763344 6 7 0 1.555955 -1.069003 0.257759 7 7 0 -1.854315 2.696415 -0.350222 8 7 0 -3.725084 3.486002 0.631384 9 7 0 8.612470 0.930588 -1.744877 10 6 0 -1.497531 -0.216579 -0.102437 11 6 0 -0.873335 -1.583194 0.304551 12 6 0 -1.380398 0.793582 1.067041 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802355 -2.536709 -0.889509 15 6 0 0.488936 -1.406946 0.914050 16 6 0 -3.934269 -0.801749 0.468436 17 6 0 -3.417887 -0.209607 -1.772299 18 6 0 2.655409 -0.964875 1.078215 19 6 0 -5.274557 -0.972001 0.160037 20 6 0 -4.752580 -0.369365 -2.133829 21 6 0 -3.259331 2.458864 1.324986 22 6 0 2.411232 -1.234822 2.402459 23 6 0 -5.660632 -0.748159 -1.155016 24 6 0 3.942451 -0.572232 0.492004 25 6 0 -2.835241 3.584355 -0.383855 26 6 0 5.139120 -0.645823 1.221790 27 6 0 3.981909 -0.108071 -0.832025 28 6 0 6.341856 -0.258867 0.652622 29 6 0 5.179297 0.280047 -1.412972 30 6 0 6.366927 0.207648 -0.670664 31 6 0 7.604541 0.605926 -1.262777 32 1 0 -1.531699 -2.009328 1.068479 33 1 0 -0.329669 1.063310 1.196386 34 1 0 -1.763198 0.383643 2.000261 35 1 0 -0.133373 -2.135623 -1.652297 36 1 0 -1.793944 -2.674861 -1.328532 37 1 0 -0.424961 -3.511922 -0.571107 38 1 0 -0.984560 1.224245 -1.279158 39 1 0 -2.686342 0.080428 -2.518312 40 1 0 -5.988808 -1.266195 0.920322 41 1 0 -5.089221 -0.205171 -3.151708 42 1 0 -3.685173 2.035967 2.223808 43 1 0 3.094476 -1.210534 3.240055 44 1 0 -2.900071 4.327743 -1.166273 45 1 0 5.136989 -1.019424 2.240758 46 1 0 3.056243 -0.054368 -1.394955 47 1 0 7.263703 -0.320109 1.221987 48 1 0 5.202753 0.640912 -2.436294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546393 4.266722 6.301646 0.000000 5 N 4.998375 3.466336 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058258 4.819705 7 N 5.870446 4.594904 6.344746 2.787847 1.350815 8 N 7.094319 4.641344 5.845244 4.734814 2.188177 9 N 9.345412 12.815761 15.676610 9.420776 11.088893 10 C 3.816027 2.888188 5.669500 1.409043 2.451662 11 C 2.840376 3.106485 6.373020 2.395640 3.814174 12 C 3.593846 2.915780 6.358914 2.408901 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952699 4.112577 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834305 2.983368 4.293328 16 C 5.234478 1.353656 3.594868 3.737733 3.329857 17 C 6.232850 3.618451 3.615814 2.751076 3.590314 18 C 2.536819 6.254452 9.944072 4.298831 5.637171 19 C 6.553960 2.338598 2.347826 4.869083 4.353895 20 C 7.393720 4.115377 2.358400 4.140010 4.558645 21 C 5.883534 3.513143 5.730099 4.167513 1.340835 22 C 1.712617 6.012912 10.143150 5.040686 5.809509 23 C 7.505218 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622822 11.078319 5.079524 6.601697 25 C 7.016889 5.123120 6.190607 3.986861 2.087489 26 C 4.703081 8.725493 12.393796 6.453742 7.751380 27 C 4.966722 8.026108 10.984008 4.781706 6.661519 28 C 6.077430 9.993772 13.481184 7.369580 8.772043 29 C 6.285474 9.386908 12.191238 5.952833 7.821766 30 C 6.759674 10.293573 13.391768 7.157073 8.805775 31 C 8.184272 11.679866 14.638366 8.381188 10.045603 32 H 2.797565 2.362251 6.091834 3.311034 4.052557 33 H 3.242726 3.883170 7.410620 2.565363 2.075257 34 H 3.292178 2.292312 6.380725 3.357084 2.058581 35 H 4.400363 4.960460 6.932777 2.532556 5.180699 36 H 4.822495 3.921085 5.457001 3.124466 5.120377 37 H 3.893418 4.634328 7.088418 3.854441 5.911095 38 H 5.145715 4.566167 6.341145 0.976631 2.465989 39 H 6.426536 4.495174 4.501600 2.331557 3.834344 40 H 6.972096 2.577398 2.611474 5.841756 5.043392 41 H 8.346440 5.199761 2.600923 4.762112 5.370555 42 H 5.779746 3.089592 5.748992 4.832828 2.128672 43 H 2.449532 6.823871 11.105701 6.074020 6.612435 44 H 7.958827 6.123904 6.627212 4.579148 3.128667 45 H 4.435731 8.713082 12.650814 6.959598 8.008222 46 H 4.892907 7.391560 10.046693 3.844943 5.982888 47 H 6.781244 10.861337 14.483852 8.413119 9.690635 48 H 7.109331 9.854704 12.292004 6.109313 8.119363 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705924 12.821545 0.000000 10 C 3.190634 2.945204 4.382875 10.306586 0.000000 11 C 2.483552 4.439155 5.825465 10.024957 1.556565 12 C 3.570200 2.419505 3.596732 10.381863 1.549781 13 C 4.631070 3.311400 4.125341 11.732347 1.531776 14 C 3.005330 5.364982 6.865021 10.069396 2.546714 15 C 1.297479 4.891501 6.463654 8.861476 2.529085 16 C 5.500761 4.151332 4.295942 12.857698 2.570216 17 C 5.440478 3.593331 4.419230 12.084299 2.544849 18 C 1.375787 5.981897 7.792347 6.859242 4.381872 19 C 6.831900 5.041398 4.743082 14.145602 3.860762 20 C 6.782831 4.580414 4.854483 13.433753 3.839953 21 C 6.063976 2.199277 1.324018 12.357157 3.507060 22 C 2.314894 6.420808 7.942120 7.768188 4.752868 23 C 7.360571 5.196232 4.986551 14.383587 4.326882 24 C 2.448881 6.707898 8.676393 5.391770 5.483909 25 C 6.430242 1.323549 1.353589 11.829833 4.039277 26 C 3.734636 7.908850 9.797687 4.832220 6.781073 27 C 2.827768 6.492980 8.628828 4.832619 5.528864 28 C 4.870019 8.770212 10.740940 3.509771 7.875778 29 C 4.211875 7.512655 9.682229 3.509992 6.822329 30 C 5.063325 8.595665 10.690726 2.592111 7.896363 31 C 6.457771 9.729998 11.842427 1.163507 9.212524 32 H 3.327925 4.925527 5.933014 10.929879 2.141533 33 H 2.997225 2.717273 4.209218 9.414377 2.165400 34 H 4.020357 3.298785 3.917583 11.044442 2.202767 35 H 2.764022 5.292035 7.051117 9.268224 2.818816 36 H 4.039421 5.459976 6.747355 11.021164 2.763027 37 H 3.252522 6.374581 7.829926 10.138481 3.497047 38 H 3.751709 1.945940 4.034376 9.612810 1.929711 39 H 5.198543 3.498038 4.753683 11.357118 2.708863 40 H 7.576366 5.866054 5.271747 15.004215 4.724331 41 H 7.518579 5.170314 5.458701 13.820472 4.711520 42 H 6.401219 3.227051 2.154068 12.969362 3.907833 43 H 3.358744 7.255678 8.681533 7.738360 5.765997 44 H 7.142051 2.102564 2.149592 12.017239 4.873369 45 H 4.093721 8.330605 10.071013 5.636205 7.081806 46 H 2.451900 5.724671 7.913702 5.653693 4.736430 47 H 5.836863 9.731882 11.644258 3.490802 8.861379 48 H 4.845706 7.640615 9.859587 3.491152 7.146746 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829228 4.486600 17 C 3.560167 3.635876 1.395881 3.610502 4.890128 18 C 3.665094 4.402277 5.860725 4.277702 2.217202 19 C 4.445806 4.370859 2.449836 4.852880 5.828856 20 C 4.740002 4.792663 2.440234 4.674397 6.151392 21 C 4.803384 2.523904 3.401645 5.991366 5.400265 22 C 3.912923 4.502691 6.153996 4.781120 2.437255 23 C 5.074035 5.063092 2.795242 5.183846 6.521673 24 C 4.924325 5.525291 6.981923 5.317982 3.577938 25 C 5.570147 3.465556 4.006137 6.469600 6.135780 26 C 6.153828 6.678319 8.287727 6.582868 4.722099 27 C 5.200114 5.759667 6.970134 5.365703 4.115424 28 C 7.343976 7.804653 9.381876 7.655487 5.970184 29 C 6.561700 7.031628 8.235471 6.632367 5.500951 30 C 7.521938 7.961406 9.361825 7.679713 6.298334 31 C 8.895119 9.283986 10.655551 8.982838 7.708570 32 H 1.094815 2.806991 2.638071 2.154946 2.114162 33 H 2.845158 1.092482 3.455545 4.187425 2.617632 34 H 2.745129 1.088800 2.861440 4.219294 3.075414 35 H 2.163787 4.186897 3.522903 1.090986 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442139 37 H 2.165134 4.704651 4.008167 1.093090 2.733463 38 H 3.225247 2.418018 2.703414 3.785472 3.728877 39 H 3.744754 3.881859 2.131042 3.612729 4.906708 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623021 5.705323 3.426524 5.378739 7.006460 42 H 4.968733 2.862449 3.710865 6.238008 5.567073 43 H 4.949705 5.363112 7.152787 5.830723 3.498244 44 H 6.419513 4.448302 4.798228 7.183154 6.978522 45 H 6.339616 6.865926 8.569695 6.883061 4.849199 46 H 4.546121 5.144339 6.109920 4.615872 3.708374 47 H 8.285437 8.716926 10.374161 8.627457 6.868297 48 H 7.026929 7.458857 8.474970 6.967865 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091339 6.838643 4.145972 4.710846 22 C 6.647810 7.242810 1.373360 8.010548 8.523328 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880099 7.709290 1.467750 9.231644 9.085137 25 C 4.601322 4.081838 7.278763 5.196774 4.729745 26 C 9.105945 9.076189 2.508231 10.472744 10.449035 27 C 8.052221 7.459987 2.478453 9.349477 8.834832 28 C 10.292103 10.056602 3.777495 11.648702 11.439538 29 C 9.368408 8.618611 3.758438 10.645424 9.979156 30 C 10.413024 9.855470 4.267171 11.730549 11.230192 31 C 11.752564 11.064295 5.695749 13.053176 12.426116 32 H 2.755112 3.855739 4.315421 3.988772 4.828906 33 H 4.123287 4.468837 3.610844 5.446874 5.718831 34 H 2.909500 4.161989 4.710919 4.189730 5.156949 35 H 4.552311 3.809458 4.074757 5.574078 4.968764 36 H 3.364317 2.985229 5.339778 4.150931 3.836318 37 H 4.554221 4.615815 4.323932 5.523074 5.571898 38 H 3.982401 2.867089 4.857863 5.029796 4.179476 39 H 3.355029 1.084350 6.523954 3.870403 2.149297 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167059 8.857127 3.404414 1.084604 42 H 3.346044 4.591613 7.107772 3.979091 5.090577 43 H 7.566520 8.278672 2.219612 8.920993 9.547904 44 H 5.482109 4.606837 7.994554 5.956893 5.141086 45 H 9.245336 9.484004 2.740934 10.617530 10.833428 46 H 7.273105 6.486976 2.665757 8.524217 7.850024 47 H 11.233628 11.093887 4.655402 12.600027 12.476177 48 H 9.695561 8.687906 4.628098 10.914048 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711863 8.834448 0.000000 24 C 7.857930 2.536434 9.744887 0.000000 25 C 2.089669 7.649411 5.229550 7.998841 0.000000 26 C 8.954535 3.030226 11.058676 1.403573 9.168584 27 C 7.979813 3.768087 9.669159 1.403586 7.765848 28 C 10.001046 4.411828 12.147702 2.425106 10.003187 29 C 9.135322 4.951215 10.891639 2.425923 8.729854 30 C 10.085407 5.212708 12.075195 2.799659 9.806340 31 C 11.320495 6.617610 13.334540 4.228263 10.891859 32 H 4.797422 4.233919 4.856189 5.688927 5.924338 33 H 3.247619 3.774727 6.101613 4.628408 3.889823 34 H 2.645932 4.495226 5.140695 5.978542 4.132534 35 H 6.304374 4.871088 5.720397 4.863595 6.451913 36 H 5.961849 5.803233 4.323605 6.375079 6.415176 37 H 6.875980 4.698007 5.949083 5.370872 7.496776 38 H 3.671571 5.579671 5.076557 5.535322 3.129969 39 H 4.555898 7.206187 3.375134 7.309505 4.105554 40 H 4.635717 8.529853 2.164046 9.964686 5.930742 41 H 5.521447 9.389662 2.146654 9.745895 5.205953 42 H 1.080770 6.920703 4.803150 8.245150 3.149570 43 H 7.583062 1.081193 9.807260 2.945892 8.443057 44 H 3.134987 8.478674 5.778027 8.577863 1.081206 45 H 9.134294 2.739032 11.322256 2.164496 9.572870 46 H 7.321263 4.028630 8.747733 2.148060 6.998015 47 H 10.884280 5.077075 13.148072 3.409862 10.945878 48 H 9.437110 5.892750 11.026528 3.411013 8.802596 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451645 1.428604 32 H 6.810468 6.134050 8.076504 7.512411 8.386173 33 H 5.729697 4.906759 6.822981 6.145808 7.004457 34 H 7.021951 6.424164 8.241410 7.736868 8.559424 35 H 6.187007 4.660403 7.124847 5.840993 6.979141 36 H 7.660843 6.339985 8.715116 7.573949 8.679946 37 H 6.510606 5.574476 7.607213 6.818759 7.744344 38 H 6.873962 5.161474 7.720607 6.237191 7.446348 39 H 8.703657 6.880746 9.574879 7.945433 9.240761 40 H 11.149284 10.189562 12.374638 11.513545 12.544626 41 H 11.132862 9.363533 12.047627 10.425982 11.728995 42 H 9.277078 8.527553 10.405585 9.741060 10.619106 43 H 2.927945 4.311008 4.259807 5.312154 5.292816 44 H 9.750271 8.194499 10.476573 9.039960 10.153721 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319156 3.301870 0.000000 34 H 9.922265 2.578395 1.778530 0.000000 35 H 8.218462 3.061681 4.287971 4.726966 0.000000 36 H 9.954868 2.501474 4.742704 4.520648 1.775697 37 H 9.050303 2.484129 4.905696 4.855742 1.774315 38 H 8.611344 4.033207 2.565756 3.473828 3.486038 39 H 10.380500 4.308753 4.507654 4.621865 3.489773 40 H 13.894240 4.521064 6.126065 4.663048 6.454487 41 H 12.859141 5.806972 6.570259 6.160513 5.525876 42 H 11.902055 4.726166 3.641574 2.544432 6.711306 43 H 6.626893 5.172553 4.590393 5.260749 5.933793 44 H 11.144868 6.857480 4.779712 5.184143 7.047406 45 H 4.583157 6.842920 5.942461 7.045496 6.646690 46 H 4.597876 5.562337 4.407794 5.911544 3.817263 47 H 2.673530 8.957462 7.718407 9.087679 8.140905 48 H 2.673378 8.041148 6.631928 8.262789 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982532 4.821386 0.000000 39 H 3.131065 4.670164 2.395804 0.000000 40 H 4.963725 6.182560 6.006872 4.954178 0.000000 41 H 4.503574 6.272912 4.732643 2.501317 4.303076 42 H 6.195786 7.015668 4.496996 5.225849 4.232031 43 H 6.849299 5.675189 6.556674 8.260946 9.374983 44 H 7.091283 8.242616 3.648783 4.462440 6.722077 45 H 7.969827 6.712259 7.409267 9.222957 11.206597 46 H 5.513231 4.975157 4.239853 5.852981 9.414988 47 H 9.700051 8.515774 8.756404 10.637371 13.289663 48 H 7.821461 7.238516 6.321557 7.909405 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990845 0.000000 43 H 10.432558 7.585259 0.000000 44 H 5.411251 4.166686 9.274848 0.000000 45 H 11.589524 9.336287 2.281881 10.236913 0.000000 46 H 8.334117 7.931685 4.777185 7.398166 4.298749 47 H 13.104852 11.244226 4.716769 11.428412 2.459644 48 H 10.351444 10.132026 6.331953 8.992298 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059481323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516832448 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1537 434. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001078 -0.000001269 -0.000001289 2 9 0.000000729 -0.000001147 0.000000889 3 9 -0.000000897 0.000000858 0.000002502 4 8 -0.000000478 0.000000655 0.000000360 5 7 0.000000245 -0.000000355 0.000002516 6 7 -0.000000021 -0.000000002 -0.000001232 7 7 -0.000000564 -0.000000247 0.000002285 8 7 -0.000000128 -0.000000747 0.000003410 9 7 -0.000000854 0.000001122 -0.000003237 10 6 -0.000000223 -0.000000040 0.000000893 11 6 0.000000230 -0.000000237 -0.000000689 12 6 0.000000629 -0.000000730 0.000001096 13 6 -0.000000185 0.000000294 0.000000900 14 6 -0.000000427 0.000000535 -0.000001211 15 6 0.000000564 -0.000000900 -0.000001222 16 6 0.000000387 -0.000000343 0.000001468 17 6 -0.000000713 0.000001116 0.000001504 18 6 0.000000519 -0.000000534 -0.000001728 19 6 -0.000000097 -0.000000156 0.000001669 20 6 -0.000001037 0.000001311 0.000001911 21 6 0.000001059 -0.000000985 0.000003151 22 6 0.000001141 -0.000001904 -0.000001885 23 6 -0.000000129 0.000000748 0.000002245 24 6 0.000000191 -0.000000277 -0.000002146 25 6 0.000000262 0.000000901 0.000004146 26 6 0.000000669 -0.000000750 -0.000002732 27 6 -0.000000382 0.000000563 -0.000001857 28 6 0.000000203 -0.000000395 -0.000003031 29 6 -0.000000527 0.000000882 -0.000002049 30 6 -0.000000258 0.000000470 -0.000002757 31 6 -0.000000558 0.000000847 -0.000003012 32 1 0.000000539 -0.000000706 -0.000000541 33 1 0.000000534 -0.000000764 0.000000881 34 1 0.000000873 -0.000001323 0.000001034 35 1 -0.000000722 0.000001048 -0.000001279 36 1 -0.000000569 0.000000811 -0.000000887 37 1 -0.000000222 0.000000348 -0.000002060 38 1 -0.000000568 0.000000877 0.000001271 39 1 -0.000001106 0.000001587 0.000001317 40 1 0.000000479 -0.000000645 0.000001963 41 1 -0.000001413 0.000001979 0.000002185 42 1 0.000000948 -0.000001400 0.000002993 43 1 0.000001530 -0.000002091 -0.000002165 44 1 -0.000000583 0.000000725 0.000004084 45 1 0.000001019 -0.000001444 -0.000002909 46 1 -0.000000605 0.000000907 -0.000001411 47 1 0.000000560 -0.000000768 -0.000003425 48 1 -0.000001124 0.000001577 -0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004146 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000071 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 9.09D-12 DEPred=-1.73D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 3.68D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00107 0.00260 0.00342 0.00372 0.00626 Eigenvalues --- 0.00737 0.01021 0.01269 0.01410 0.01526 Eigenvalues --- 0.01816 0.01871 0.01911 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02168 Eigenvalues --- 0.02179 0.02197 0.02199 0.02202 0.02222 Eigenvalues --- 0.02237 0.02244 0.02255 0.02267 0.02436 Eigenvalues --- 0.02480 0.02513 0.02771 0.03308 0.04050 Eigenvalues --- 0.04904 0.05142 0.05249 0.05624 0.05633 Eigenvalues --- 0.05684 0.05812 0.06134 0.06678 0.06708 Eigenvalues --- 0.07864 0.08217 0.08560 0.09172 0.12762 Eigenvalues --- 0.14527 0.15372 0.15802 0.15945 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16013 Eigenvalues --- 0.16035 0.16094 0.16283 0.16365 0.17038 Eigenvalues --- 0.17425 0.19352 0.20525 0.21786 0.22117 Eigenvalues --- 0.22610 0.22775 0.23284 0.23937 0.24001 Eigenvalues --- 0.24447 0.24651 0.24907 0.24994 0.25013 Eigenvalues --- 0.25254 0.25630 0.25864 0.26503 0.27622 Eigenvalues --- 0.27981 0.28754 0.29851 0.31209 0.32102 Eigenvalues --- 0.32819 0.33644 0.34264 0.34451 0.34454 Eigenvalues --- 0.34526 0.34597 0.34874 0.35061 0.35343 Eigenvalues --- 0.35373 0.35379 0.35428 0.35495 0.35548 Eigenvalues --- 0.35571 0.35895 0.36006 0.36050 0.36372 Eigenvalues --- 0.36860 0.40949 0.41555 0.42309 0.42751 Eigenvalues --- 0.42948 0.44543 0.44866 0.45432 0.46297 Eigenvalues --- 0.46527 0.46789 0.47223 0.47451 0.47637 Eigenvalues --- 0.48714 0.49413 0.49505 0.50779 0.52074 Eigenvalues --- 0.52721 0.53827 0.55631 0.56275 0.61022 Eigenvalues --- 0.65277 0.66103 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.07453175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07492734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00514 D2 -3.12620 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 D4 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85270 0.00000 0.00000 -0.00000 -0.00000 -2.85270 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34183 0.00000 0.00000 -0.00000 -0.00000 1.34183 D8 3.00595 0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 0.00000 0.00000 0.00001 0.00001 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 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0.00000 -0.00000 -0.00000 3.13917 D30 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D31 1.22204 0.00000 0.00000 -0.00000 -0.00000 1.22204 D32 -3.01103 0.00000 0.00000 -0.00000 -0.00000 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00000 -0.00000 -3.00615 D34 -0.84855 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20156 D36 1.16989 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95571 -0.00000 0.00000 -0.00001 -0.00001 -2.95571 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90559 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95442 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 -0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96673 0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07416 -0.00000 0.00000 -0.00000 -0.00000 0.07416 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17549 0.00000 0.00000 -0.00000 -0.00000 2.17549 D54 1.11581 -0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00000 -0.00000 -0.98268 D56 -3.07509 -0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00001 -0.00001 1.87956 D64 -1.25060 0.00000 0.00000 -0.00001 -0.00001 -1.25061 D65 -2.23747 -0.00000 0.00000 -0.00001 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D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00300 -0.00000 0.00000 -0.00001 -0.00001 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D89 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96712 D90 0.17655 0.00000 0.00000 -0.00000 -0.00000 0.17655 D91 0.18917 -0.00000 0.00000 -0.00001 -0.00001 0.18916 D92 -2.95034 -0.00000 0.00000 -0.00001 -0.00001 -2.95035 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 -0.00000 -0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.344694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634601 2.626968 2 9 0 -3.562403 -1.014989 1.752420 3 9 0 -6.953959 -0.905607 -1.479330 4 8 0 -0.769885 0.274430 -1.204633 5 7 0 -2.137349 1.986084 0.763356 6 7 0 1.555958 -1.068997 0.257761 7 7 0 -1.854327 2.696422 -0.350206 8 7 0 -3.725110 3.485991 0.631389 9 7 0 8.612478 0.930556 -1.744894 10 6 0 -1.497532 -0.216573 -0.102430 11 6 0 -0.873332 -1.583187 0.304555 12 6 0 -1.380408 0.793585 1.067051 13 6 0 -2.971689 -0.418607 -0.466270 14 6 0 -0.802350 -2.536700 -0.889506 15 6 0 0.488939 -1.406936 0.914054 16 6 0 -3.934270 -0.801752 0.468430 17 6 0 -3.417880 -0.209602 -1.772300 18 6 0 2.655413 -0.964867 1.078216 19 6 0 -5.274556 -0.972008 0.160025 20 6 0 -4.752570 -0.369363 -2.133837 21 6 0 -3.259353 2.458854 1.324991 22 6 0 2.411236 -1.234808 2.402461 23 6 0 -5.660626 -0.748163 -1.155030 24 6 0 3.942455 -0.572231 0.492002 25 6 0 -2.835255 3.584359 -0.383838 26 6 0 5.139123 -0.645817 1.221789 27 6 0 3.981915 -0.108083 -0.832031 28 6 0 6.341861 -0.258869 0.652617 29 6 0 5.179304 0.280027 -1.412983 30 6 0 6.366933 0.207633 -0.670673 31 6 0 7.604548 0.605901 -1.262790 32 1 0 -1.531694 -2.009325 1.068484 33 1 0 -0.329680 1.063317 1.196401 34 1 0 -1.763209 0.383642 2.000269 35 1 0 -0.133371 -2.135611 -1.652294 36 1 0 -1.793940 -2.674855 -1.328528 37 1 0 -0.424952 -3.511912 -0.571105 38 1 0 -0.984563 1.224255 -1.279146 39 1 0 -2.686332 0.080438 -2.518309 40 1 0 -5.988810 -1.266207 0.920306 41 1 0 -5.089207 -0.205167 -3.151718 42 1 0 -3.685199 2.035948 2.223807 43 1 0 3.094480 -1.210519 3.240056 44 1 0 -2.900084 4.327751 -1.166253 45 1 0 5.136992 -1.019408 2.240761 46 1 0 3.056249 -0.054383 -1.394962 47 1 0 7.263708 -0.320108 1.221983 48 1 0 5.202761 0.640882 -2.436308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546383 4.266722 6.301644 0.000000 5 N 4.998364 3.466333 6.049070 2.944944 0.000000 6 N 2.562184 5.332404 8.686937 3.058257 4.819715 7 N 5.870433 4.594902 6.344744 2.787850 1.350815 8 N 7.094309 4.641336 5.845232 4.734813 2.188177 9 N 9.345413 12.815775 15.676607 9.420782 11.088924 10 C 3.816020 2.888188 5.669500 1.409043 2.451662 11 C 2.840377 3.106487 6.373020 2.395640 3.814175 12 C 3.593835 2.915780 6.358914 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423514 2.826772 14 C 3.952704 4.112575 6.391452 2.828923 4.996974 15 C 1.749285 4.155701 7.834306 2.983364 4.293330 16 C 5.234481 1.353656 3.594868 3.737732 3.329855 17 C 6.232847 3.618451 3.615814 2.751074 3.590313 18 C 2.536819 6.254462 9.944073 4.298828 5.637181 19 C 6.553965 2.338598 2.347826 4.869082 4.353893 20 C 7.393719 4.115377 2.358400 4.140008 4.558644 21 C 5.883525 3.513135 5.730090 4.167511 1.340835 22 C 1.712617 6.012922 10.143153 5.040680 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854873 24 C 3.975863 7.622833 11.078319 5.079523 6.601714 25 C 7.016876 5.123119 6.190608 3.986865 2.087489 26 C 4.703081 8.725504 12.393796 6.453740 7.751394 27 C 4.966722 8.026120 10.984006 4.781710 6.661545 28 C 6.077430 9.993784 13.481183 7.369580 8.772062 29 C 6.285474 9.386921 12.191235 5.952839 7.821796 30 C 6.759674 10.293585 13.391767 7.157077 8.805802 31 C 8.184273 11.679879 14.638364 8.381192 10.045632 32 H 2.797566 2.362255 6.091839 3.311034 4.052556 33 H 3.242710 3.883171 7.410620 2.565363 2.075258 34 H 3.292170 2.292313 6.380726 3.357084 2.058581 35 H 4.400368 4.960457 6.932767 2.532557 5.180700 36 H 4.822500 3.921079 5.456994 3.124471 5.120377 37 H 3.893428 4.634328 7.088416 3.854441 5.911095 38 H 5.145703 4.566166 6.341142 0.976631 2.465991 39 H 6.426530 4.495174 4.501600 2.331555 3.834344 40 H 6.972103 2.577398 2.611474 5.841755 5.043390 41 H 8.346438 5.199761 2.600923 4.762110 5.370554 42 H 5.779739 3.089580 5.748980 4.832825 2.128672 43 H 2.449532 6.823883 11.105706 6.074014 6.612439 44 H 7.958814 6.123903 6.627213 4.579152 3.128667 45 H 4.435731 8.713092 12.650816 6.959594 8.008230 46 H 4.892907 7.391572 10.046690 3.844951 5.982918 47 H 6.781244 10.861349 14.483852 8.413118 9.690651 48 H 7.109331 9.854717 12.292001 6.109321 8.119398 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984066 2.255388 0.000000 9 N 7.602850 10.705954 12.821585 0.000000 10 C 3.190636 2.945205 4.382873 10.306595 0.000000 11 C 2.483552 4.439157 5.825463 10.024956 1.556565 12 C 3.570210 2.419505 3.596732 10.381886 1.549782 13 C 4.631071 3.311401 4.125334 11.732351 1.531776 14 C 3.005327 5.364985 6.865016 10.069386 2.546714 15 C 1.297479 4.891502 6.463655 8.861476 2.529084 16 C 5.500764 4.151331 4.295933 12.857706 2.570216 17 C 5.440475 3.593331 4.419222 12.084297 2.544848 18 C 1.375787 5.981904 7.792358 6.859242 4.381874 19 C 6.831902 5.041397 4.743071 14.145607 3.860762 20 C 6.782828 4.580413 4.854472 13.433748 3.839952 21 C 6.063985 2.199277 1.324018 12.357195 3.507057 22 C 2.314894 6.420808 7.942127 7.768189 4.752867 23 C 7.360570 5.196231 4.986539 14.383586 4.326882 24 C 2.448881 6.707913 8.676413 5.391770 5.483913 25 C 6.430250 1.323549 1.353589 11.829867 4.039280 26 C 3.734636 7.908861 9.797705 4.832220 6.781076 27 C 2.827768 6.493006 8.628858 4.832619 5.528872 28 C 4.870019 8.770228 10.740965 3.509771 7.875783 29 C 4.211875 7.512685 9.682264 3.509991 6.822338 30 C 5.063325 8.595690 10.690759 2.592111 7.896370 31 C 6.457771 9.730026 11.842465 1.163507 9.212532 32 H 3.327925 4.925527 5.933010 10.929878 2.141533 33 H 2.997238 2.717273 4.209220 9.414405 2.165401 34 H 4.020367 3.298785 3.917583 11.044466 2.202767 35 H 2.764020 5.292038 7.051113 9.268216 2.818815 36 H 4.039419 5.459980 6.747349 11.021156 2.763028 37 H 3.252516 6.374584 7.829922 10.138464 3.497048 38 H 3.751711 1.945943 4.034376 9.612824 1.929711 39 H 5.198537 3.498039 4.753677 11.357112 2.708862 40 H 7.576370 5.866053 5.271735 15.004222 4.724331 41 H 7.518574 5.170313 5.458691 13.820463 4.711520 42 H 6.401230 3.227051 2.154068 12.969400 3.907828 43 H 3.358744 7.255678 8.681541 7.738361 5.765997 44 H 7.142059 2.102564 2.149592 12.017273 4.873372 45 H 4.093721 8.330609 10.071025 5.636205 7.081807 46 H 2.451899 5.724701 7.913733 5.653692 4.736440 47 H 5.836863 9.731896 11.644282 3.490802 8.861383 48 H 4.845706 7.640652 9.859629 3.491152 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829224 4.486603 17 C 3.560167 3.635876 1.395881 3.610499 4.890126 18 C 3.665094 4.402286 5.860726 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852876 5.828859 20 C 4.740002 4.792662 2.440234 4.674393 6.151391 21 C 4.803382 2.523903 3.401639 5.991362 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074035 5.063092 2.795242 5.183841 6.521674 24 C 4.924325 5.525306 6.981925 5.317977 3.577938 25 C 5.570149 3.465557 4.006139 6.469603 6.135782 26 C 6.153828 6.678331 8.287729 6.582865 4.722099 27 C 5.200114 5.759689 6.970137 5.365694 4.115424 28 C 7.343976 7.804668 9.381878 7.655482 5.970185 29 C 6.561700 7.031652 8.235475 6.632357 5.500951 30 C 7.521938 7.961427 9.361828 7.679705 6.298334 31 C 8.895118 9.284009 10.655555 8.982829 7.708570 32 H 1.094815 2.806989 2.638074 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745130 1.088800 2.861441 4.219294 3.075419 35 H 2.163787 4.186899 3.522897 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733462 38 H 3.225247 2.418018 2.703412 3.785473 3.728874 39 H 3.744754 3.881858 2.131042 3.612727 4.906704 40 H 5.162145 5.049916 3.426957 5.638168 6.479281 41 H 5.623021 5.705323 3.426524 5.378735 7.006458 42 H 4.968728 2.862449 3.710856 6.238000 5.567076 43 H 4.949705 5.363115 7.152789 5.830723 3.498244 44 H 6.419516 4.448302 4.798231 7.183158 6.978523 45 H 6.339617 6.865933 8.569696 6.883061 4.849199 46 H 4.546121 5.144364 6.109924 4.615861 3.708374 47 H 8.285437 8.716940 10.374163 8.627454 6.868298 48 H 7.026928 7.458884 8.474975 6.967853 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751352 0.000000 19 C 1.385810 2.786106 7.982953 0.000000 20 C 2.761951 1.391988 8.096303 2.428467 0.000000 21 C 3.438133 4.091332 6.838656 4.145963 4.710838 22 C 6.647816 7.242808 1.373360 8.010555 8.523328 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880104 7.709287 1.467750 9.231649 9.085134 25 C 4.601322 4.081841 7.278770 5.196774 4.729747 26 C 9.105951 9.076186 2.508231 10.472749 10.449031 27 C 8.052227 7.459985 2.478453 9.349481 8.834829 28 C 10.292109 10.056599 3.777495 11.648707 11.439534 29 C 9.368415 8.618609 3.758438 10.645428 9.979151 30 C 10.413031 9.855467 4.267171 11.730554 11.230188 31 C 11.752571 11.064292 5.695749 13.053181 12.426111 32 H 2.755116 3.855742 4.315421 3.988776 4.828910 33 H 4.123287 4.468836 3.610855 5.446874 5.718830 34 H 2.909501 4.161989 4.710931 4.189731 5.156950 35 H 4.552306 3.809450 4.074756 5.574070 4.968754 36 H 3.364311 2.985228 5.339777 4.150924 3.836315 37 H 4.554219 4.615814 4.323927 5.523072 5.571896 38 H 3.982399 2.867086 4.857863 5.029794 4.179473 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346032 4.591604 7.107786 3.979078 5.090566 43 H 7.566527 8.278670 2.219612 8.921001 9.547904 44 H 5.482110 4.606841 7.994560 5.956893 5.141089 45 H 9.245341 9.484001 2.740934 10.617535 10.833426 46 H 7.273112 6.486974 2.665757 8.524221 7.850020 47 H 11.233634 11.093884 4.655402 12.600032 12.476173 48 H 9.695567 8.687904 4.628098 10.914052 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711854 8.834451 0.000000 24 C 7.857950 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229551 7.998856 0.000000 26 C 8.954554 3.030226 11.058676 1.403573 9.168595 27 C 7.979841 3.768087 9.669158 1.403586 7.765875 28 C 10.001070 4.411828 12.147703 2.425106 10.003204 29 C 9.135355 4.951216 10.891638 2.425923 8.729886 30 C 10.085437 5.212709 12.075194 2.799659 9.806367 31 C 11.320529 6.617610 13.334539 4.228263 10.891890 32 H 4.797418 4.233919 4.856194 5.688927 5.924340 33 H 3.247621 3.774729 6.101612 4.628427 3.889822 34 H 2.645931 4.495234 5.140696 5.978559 4.132535 35 H 6.304371 4.871089 5.720387 4.863591 6.451916 36 H 5.961842 5.803233 4.323599 6.375075 6.415181 37 H 6.875976 4.698006 5.949080 5.370863 7.496779 38 H 3.671571 5.579667 5.076554 5.535326 3.129973 39 H 4.555893 7.206182 3.375134 7.309499 4.105558 40 H 4.635707 8.529862 2.164046 9.964692 5.930741 41 H 5.521439 9.389660 2.146654 9.745889 5.205955 42 H 1.080770 6.920714 4.803137 8.245172 3.149571 43 H 7.583071 1.081193 9.807264 2.945892 8.443058 44 H 3.134987 8.478673 5.778029 8.577877 1.081206 45 H 9.134306 2.739031 11.322258 2.164496 9.572874 46 H 7.321293 4.028631 8.747731 2.148060 6.998045 47 H 10.884302 5.077075 13.148073 3.409862 10.945893 48 H 9.437147 5.892751 11.026526 3.411013 8.802635 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451645 1.428604 32 H 6.810468 6.134050 8.076504 7.512410 8.386172 33 H 5.729711 4.906787 6.823000 6.145838 7.004483 34 H 7.021966 6.424185 8.241428 7.736892 8.559446 35 H 6.187005 4.660394 7.124844 5.840983 6.979135 36 H 7.660841 6.339978 8.715112 7.573941 8.679940 37 H 6.510600 5.574461 7.607203 6.818742 7.744329 38 H 6.873964 5.161486 7.720612 6.237206 7.446359 39 H 8.703651 6.880741 9.574872 7.945427 9.240755 40 H 11.149291 10.189568 12.374645 11.513551 12.544633 41 H 11.132856 9.363526 12.047620 10.425974 11.728987 42 H 9.277099 8.527582 10.405611 9.741094 10.619139 43 H 2.927944 4.311009 4.259808 5.312155 5.292817 44 H 9.750281 8.194525 10.476589 9.039992 10.153747 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319184 3.301868 0.000000 34 H 9.922289 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287976 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520645 1.775697 37 H 9.050286 2.484130 4.905699 4.855742 1.774315 38 H 8.611356 4.033207 2.565757 3.473829 3.486039 39 H 10.380494 4.308756 4.507653 4.621865 3.489766 40 H 13.894247 4.521069 6.126065 4.663049 6.454480 41 H 12.859133 5.806977 6.570258 6.160513 5.525866 42 H 11.902091 4.726160 3.641577 2.544432 6.711300 43 H 6.626894 5.172553 4.590395 5.260757 5.933794 44 H 11.144899 6.857482 4.779711 5.184143 7.047409 45 H 4.583157 6.842920 5.942469 7.045506 6.646692 46 H 4.597876 5.562337 4.407826 5.911568 3.817251 47 H 2.673530 8.957461 7.718423 9.087695 8.140902 48 H 2.673378 8.041147 6.631962 8.262815 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821387 0.000000 39 H 3.131068 4.670163 2.395801 0.000000 40 H 4.963717 6.182558 6.006870 4.954179 0.000000 41 H 4.503573 6.272910 4.732639 2.501316 4.303076 42 H 6.195774 7.015661 4.496995 5.225841 4.232017 43 H 6.849299 5.675189 6.556669 8.260940 9.374994 44 H 7.091289 8.242620 3.648787 4.462444 6.722077 45 H 7.969827 6.712257 7.409265 9.222950 11.206605 46 H 5.513223 4.975139 4.239869 5.852976 9.414993 47 H 9.700047 8.515766 8.756408 10.637364 13.289671 48 H 7.821452 7.238496 6.321576 7.909400 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432557 7.585273 0.000000 44 H 5.411255 4.166686 9.274847 0.000000 45 H 11.589519 9.336303 2.281879 10.236916 0.000000 46 H 8.334110 7.931715 4.777186 7.398196 4.298749 47 H 13.104845 11.244252 4.716769 11.428426 2.459644 48 H 10.351435 10.132063 6.331954 8.992338 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057665431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515016322 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3653 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3357 2802. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001273 -0.000002081 -0.000001461 2 9 0.000000792 -0.000001175 0.000000960 3 9 -0.000000840 0.000000870 0.000002530 4 8 -0.000000394 0.000000882 0.000000356 5 7 -0.000000086 -0.000000619 0.000002183 6 7 0.000000012 -0.000000364 -0.000001317 7 7 0.000000343 0.000000519 0.000002883 8 7 0.000000625 -0.000000028 0.000004260 9 7 -0.000000819 0.000001147 -0.000003250 10 6 -0.000000250 -0.000000083 0.000000845 11 6 0.000000179 -0.000000026 -0.000000647 12 6 0.000000607 -0.000000726 0.000001105 13 6 -0.000000290 0.000000278 0.000000991 14 6 -0.000000398 0.000000525 -0.000001190 15 6 0.000000463 -0.000000267 -0.000001057 16 6 0.000000333 -0.000000338 0.000001324 17 6 -0.000000789 0.000001079 0.000001456 18 6 0.000000558 -0.000000869 -0.000001757 19 6 -0.000000086 -0.000000151 0.000001682 20 6 -0.000001028 0.000001309 0.000001936 21 6 0.000000811 -0.000001146 0.000003031 22 6 0.000000974 -0.000001278 -0.000001714 23 6 -0.000000204 0.000000743 0.000002210 24 6 0.000000249 -0.000000342 -0.000002171 25 6 -0.000000740 -0.000000320 0.000003168 26 6 0.000000770 -0.000000732 -0.000002699 27 6 -0.000000368 0.000000598 -0.000001973 28 6 0.000000207 -0.000000381 -0.000003152 29 6 -0.000000412 0.000000907 -0.000001952 30 6 -0.000000174 0.000000518 -0.000002807 31 6 -0.000000807 0.000000755 -0.000002898 32 1 0.000000496 -0.000000721 -0.000000547 33 1 0.000000475 -0.000000712 0.000000859 34 1 0.000000892 -0.000001326 0.000001001 35 1 -0.000000715 0.000001055 -0.000001275 36 1 -0.000000557 0.000000819 -0.000000869 37 1 -0.000000223 0.000000353 -0.000002052 38 1 -0.000000480 0.000000813 0.000001287 39 1 -0.000001140 0.000001552 0.000001322 40 1 0.000000471 -0.000000637 0.000001956 41 1 -0.000001426 0.000001980 0.000002177 42 1 0.000000947 -0.000001384 0.000002951 43 1 0.000001519 -0.000002002 -0.000002155 44 1 -0.000000539 0.000000742 0.000004105 45 1 0.000001009 -0.000001453 -0.000002905 46 1 -0.000000626 0.000000908 -0.000001402 47 1 0.000000535 -0.000000778 -0.000003422 48 1 -0.000001149 0.000001587 -0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000075 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 4.55D-13 DEPred=-1.34D-11 R=-3.38D-02 Trust test=-3.38D-02 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00123 0.00277 0.00346 0.00380 0.00622 Eigenvalues --- 0.00732 0.01023 0.01261 0.01414 0.01525 Eigenvalues --- 0.01819 0.01869 0.01910 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02168 Eigenvalues --- 0.02180 0.02197 0.02200 0.02202 0.02222 Eigenvalues --- 0.02236 0.02244 0.02255 0.02268 0.02436 Eigenvalues --- 0.02478 0.02513 0.02792 0.03458 0.04043 Eigenvalues --- 0.04903 0.05125 0.05199 0.05616 0.05639 Eigenvalues --- 0.05685 0.05852 0.06200 0.06681 0.06703 Eigenvalues --- 0.07873 0.08195 0.08538 0.09158 0.12742 Eigenvalues --- 0.14307 0.15308 0.15660 0.15942 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16042 0.16092 0.16239 0.16369 0.17017 Eigenvalues --- 0.17373 0.19372 0.20524 0.21728 0.22121 Eigenvalues --- 0.22588 0.22786 0.23202 0.23885 0.23987 Eigenvalues --- 0.24393 0.24628 0.24906 0.24991 0.25007 Eigenvalues --- 0.25262 0.25585 0.25863 0.26523 0.27648 Eigenvalues --- 0.27983 0.28706 0.29839 0.31284 0.32074 Eigenvalues --- 0.32833 0.33673 0.34251 0.34449 0.34452 Eigenvalues --- 0.34508 0.34604 0.34874 0.35027 0.35343 Eigenvalues --- 0.35355 0.35377 0.35429 0.35495 0.35547 Eigenvalues --- 0.35573 0.35893 0.36006 0.36066 0.36365 Eigenvalues --- 0.36867 0.40899 0.41557 0.42315 0.42748 Eigenvalues --- 0.42997 0.44497 0.44860 0.45407 0.46271 Eigenvalues --- 0.46523 0.46649 0.47168 0.47447 0.47618 Eigenvalues --- 0.48704 0.49379 0.49555 0.50504 0.52078 Eigenvalues --- 0.52633 0.53766 0.55331 0.56200 0.61033 Eigenvalues --- 0.65305 0.66066 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.09538978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23112487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004472 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 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0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.281767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634634 2.626965 2 9 0 -3.562392 -1.014975 1.752432 3 9 0 -6.953974 -0.905601 -1.479291 4 8 0 -0.769888 0.274399 -1.204654 5 7 0 -2.137324 1.986086 0.763323 6 7 0 1.555951 -1.069004 0.257763 7 7 0 -1.854302 2.696407 -0.350249 8 7 0 -3.725063 3.486014 0.631355 9 7 0 8.612460 0.930623 -1.744863 10 6 0 -1.497531 -0.216587 -0.102441 11 6 0 -0.873338 -1.583200 0.304556 12 6 0 -1.380392 0.793583 1.067028 13 6 0 -2.971693 -0.418616 -0.466268 14 6 0 -0.802360 -2.536723 -0.889497 15 6 0 0.488934 -1.406951 0.914054 16 6 0 -3.934268 -0.801746 0.468443 17 6 0 -3.417893 -0.209621 -1.772297 18 6 0 2.655407 -0.964880 1.078217 19 6 0 -5.274558 -0.971997 0.160050 20 6 0 -4.752587 -0.369376 -2.133821 21 6 0 -3.259314 2.458879 1.324964 22 6 0 2.411232 -1.234832 2.402461 23 6 0 -5.660637 -0.748162 -1.155004 24 6 0 3.942447 -0.572231 0.492007 25 6 0 -2.835220 3.584355 -0.383885 26 6 0 5.139124 -0.645875 1.221774 27 6 0 3.981895 -0.108010 -0.832001 28 6 0 6.341859 -0.258911 0.652609 29 6 0 5.179282 0.280117 -1.412945 30 6 0 6.366920 0.207666 -0.670655 31 6 0 7.604532 0.605953 -1.262765 32 1 0 -1.531702 -2.009328 1.068488 33 1 0 -0.329661 1.063308 1.196370 34 1 0 -1.763192 0.383653 2.000252 35 1 0 -0.133378 -2.135643 -1.652288 36 1 0 -1.793950 -2.674876 -1.328519 37 1 0 -0.424967 -3.511934 -0.571089 38 1 0 -0.984554 1.224227 -1.279173 39 1 0 -2.686349 0.080408 -2.518314 40 1 0 -5.988807 -1.266184 0.920340 41 1 0 -5.089231 -0.205189 -3.151701 42 1 0 -3.685158 2.035992 2.223790 43 1 0 3.094478 -1.210543 3.240055 44 1 0 -2.900046 4.327737 -1.166309 45 1 0 5.137000 -1.019528 2.240723 46 1 0 3.056224 -0.054266 -1.394917 47 1 0 7.263712 -0.320195 1.221959 48 1 0 5.202730 0.641030 -2.436251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686025 0.000000 4 O 4.546400 4.266723 6.301647 0.000000 5 N 4.998385 3.466341 6.049074 2.944942 0.000000 6 N 2.562184 5.332391 8.686938 3.058255 4.819693 7 N 5.870455 4.594909 6.344751 2.787845 1.350815 8 N 7.094328 4.641355 5.845253 4.734814 2.188177 9 N 9.345410 12.815749 15.676610 9.420770 11.088861 10 C 3.816032 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593854 2.915782 6.358914 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423516 2.826775 14 C 3.952694 4.112576 6.391461 2.828920 4.996973 15 C 1.749285 4.155690 7.834305 2.983370 4.293326 16 C 5.234477 1.353656 3.594869 3.737733 3.329861 17 C 6.232853 3.618451 3.615814 2.751076 3.590313 18 C 2.536819 6.254446 9.944072 4.298833 5.637164 19 C 6.553959 2.338598 2.347826 4.869084 4.353899 20 C 7.393721 4.115377 2.358401 4.140011 4.558645 21 C 5.883544 3.513153 5.730104 4.167513 1.340834 22 C 1.712618 6.012908 10.143150 5.040693 5.809513 23 C 7.505218 3.595414 1.342636 4.996751 4.854876 24 C 3.975863 7.622815 11.078319 5.079522 6.601683 25 C 7.016898 5.123130 6.190619 3.986861 2.087489 26 C 4.703081 8.725492 12.393798 6.453749 7.751392 27 C 4.966720 8.026092 10.984006 4.781689 6.661467 28 C 6.077430 9.993769 13.481186 7.369585 8.772046 29 C 6.285472 9.386892 12.191236 5.952818 7.821713 30 C 6.759672 10.293563 13.391769 7.157069 8.805749 31 C 8.184270 11.679855 14.638367 8.381182 10.045573 32 H 2.797563 2.362248 6.091833 3.311034 4.052558 33 H 3.242736 3.883171 7.410620 2.565365 2.075257 34 H 3.292186 2.292312 6.380722 3.357084 2.058581 35 H 4.400360 4.960459 6.932782 2.532553 5.180697 36 H 4.822492 3.921087 5.457006 3.124464 5.120378 37 H 3.893410 4.634327 7.088423 3.854439 5.911095 38 H 5.145721 4.566169 6.341151 0.976631 2.465988 39 H 6.426541 4.495174 4.501601 2.331557 3.834342 40 H 6.972092 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762113 5.370554 42 H 5.779756 3.089603 5.748995 4.832829 2.128672 43 H 2.449533 6.823868 11.105701 6.074028 6.612441 44 H 7.958836 6.123914 6.627226 4.579148 3.128667 45 H 4.435732 8.713086 12.650816 6.959612 8.008259 46 H 4.892905 7.391538 10.046689 3.844912 5.982806 47 H 6.781244 10.861337 14.483855 8.413129 9.690653 48 H 7.109328 9.854683 12.292002 6.109289 8.119288 6 7 8 9 10 6 N 0.000000 7 N 5.116427 0.000000 8 N 6.984045 2.255388 0.000000 9 N 7.602850 10.705888 12.821502 0.000000 10 C 3.190629 2.945204 4.382877 10.306578 0.000000 11 C 2.483552 4.439154 5.825467 10.024958 1.556565 12 C 3.570189 2.419505 3.596732 10.381840 1.549781 13 C 4.631067 3.311403 4.125346 11.732341 1.531777 14 C 3.005334 5.364981 6.865023 10.069407 2.546714 15 C 1.297479 4.891499 6.463652 8.861476 2.529085 16 C 5.500757 4.151336 4.295951 12.857691 2.570216 17 C 5.440478 3.593332 4.419232 12.084299 2.544849 18 C 1.375787 5.981890 7.792339 6.859241 4.381870 19 C 6.831897 5.041404 4.743093 14.145597 3.860762 20 C 6.782832 4.580417 4.854487 13.433754 3.839953 21 C 6.063964 2.199277 1.324018 12.357120 3.507062 22 C 2.314894 6.420812 7.942124 7.768186 4.752871 23 C 7.360570 5.196236 4.986559 14.383585 4.326882 24 C 2.448881 6.707883 8.676375 5.391769 5.483905 25 C 6.430229 1.323550 1.353589 11.829789 4.039279 26 C 3.734633 7.908863 9.797700 4.832220 6.781078 27 C 2.827773 6.492922 8.628768 4.832618 5.528848 28 C 4.870017 8.770215 10.740942 3.509771 7.875781 29 C 4.211879 7.512595 9.682164 3.509991 6.822314 30 C 5.063326 8.595637 10.690693 2.592111 7.896356 31 C 6.457772 9.729965 11.842388 1.163507 9.212517 32 H 3.327925 4.925528 5.933018 10.929880 2.141533 33 H 2.997211 2.717273 4.209216 9.414350 2.165401 34 H 4.020348 3.298785 3.917584 11.044420 2.202767 35 H 2.764027 5.292031 7.051117 9.268237 2.818815 36 H 4.039425 5.459976 6.747361 11.021176 2.763027 37 H 3.252528 6.374580 7.829929 10.138498 3.497047 38 H 3.751700 1.945938 4.034375 9.612791 1.929712 39 H 5.198544 3.498037 4.753682 11.357120 2.708862 40 H 7.576363 5.866060 5.271759 15.004208 4.724331 41 H 7.518581 5.170315 5.458703 13.820477 4.711521 42 H 6.401210 3.227051 2.154068 12.969327 3.907835 43 H 3.358744 7.255684 8.681538 7.738354 5.766001 44 H 7.142039 2.102564 2.149592 12.017192 4.873371 45 H 4.093714 8.330643 10.071055 5.636205 7.081817 46 H 2.451910 5.724578 7.913609 5.653692 4.736404 47 H 5.836859 9.731901 11.644279 3.490802 8.861385 48 H 4.845712 7.640528 9.859494 3.491151 7.146724 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061292 0.000000 15 C 1.502776 2.891389 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829229 4.486598 17 C 3.560168 3.635876 1.395881 3.610505 4.890130 18 C 3.665094 4.402271 5.860724 4.277703 2.217202 19 C 4.445806 4.370860 2.449836 4.852883 5.828855 20 C 4.740003 4.792662 2.440234 4.674401 6.151394 21 C 4.803386 2.523904 3.401649 5.991369 5.400264 22 C 3.912923 4.502695 6.153999 4.781117 2.437255 23 C 5.074035 5.063091 2.795242 5.183850 6.521673 24 C 4.924326 5.525280 6.981921 5.317986 3.577938 25 C 5.570148 3.465557 4.006143 6.469602 6.135778 26 C 6.153825 6.678328 8.287731 6.582856 4.722096 27 C 5.200119 5.759627 6.970124 5.365729 4.115427 28 C 7.343973 7.804655 9.381878 7.655480 5.970183 29 C 6.561705 7.031589 8.235461 6.632392 5.500954 30 C 7.521939 7.961387 9.361821 7.679722 6.298334 31 C 8.895120 9.283964 10.655546 8.982848 7.708570 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187423 2.617629 34 H 2.745129 1.088800 2.861438 4.219294 3.075412 35 H 2.163787 4.186895 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687242 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418016 2.703418 3.785471 3.728875 39 H 3.744756 3.881858 2.131041 3.612732 4.906710 40 H 5.162143 5.049916 3.426957 5.638175 6.479273 41 H 5.623023 5.705323 3.426524 5.378743 7.006462 42 H 4.968736 2.862451 3.710868 6.238012 5.567073 43 H 4.949706 5.363117 7.152790 5.830720 3.498245 44 H 6.419515 4.448302 4.798235 7.183156 6.978520 45 H 6.339608 6.865955 8.569702 6.883034 4.849193 46 H 4.546130 5.144276 6.109903 4.615919 3.708380 47 H 8.285433 8.716940 10.374166 8.627443 6.868294 48 H 7.026935 7.458802 8.474955 6.967903 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385810 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438149 4.091340 6.838635 4.145979 4.710848 22 C 6.647809 7.242814 1.373359 8.010547 8.523331 23 C 2.370400 2.387672 8.613409 1.388713 1.387846 24 C 7.880094 7.709291 1.467750 9.231641 9.085139 25 C 4.601332 4.081843 7.278754 5.196786 4.729753 26 C 9.105946 9.076195 2.508231 10.472745 10.449039 27 C 8.052209 7.459983 2.478453 9.349469 8.834831 28 C 10.292103 10.056607 3.777494 11.648702 11.439542 29 C 9.368397 8.618607 3.758438 10.645416 9.979155 30 C 10.413018 9.855470 4.267171 11.730545 11.230194 31 C 11.752557 11.064295 5.695748 13.053171 12.426117 32 H 2.755110 3.855738 4.315420 3.988770 4.828905 33 H 4.123287 4.468837 3.610836 5.446874 5.718831 34 H 2.909498 4.161986 4.710914 4.189728 5.156946 35 H 4.552313 3.809462 4.074759 5.574081 4.968769 36 H 3.364321 2.985233 5.339779 4.150936 3.836323 37 H 4.554222 4.615818 4.323933 5.523077 5.571902 38 H 3.982404 2.867094 4.857859 5.029801 4.179482 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650905 1.083854 3.414734 41 H 3.846461 2.167060 8.857130 3.404414 1.084604 42 H 3.346051 4.591614 7.107765 3.979097 5.090577 43 H 7.566519 8.278676 2.219612 8.920992 9.547907 44 H 5.482119 4.606843 7.994545 5.956905 5.141095 45 H 9.245340 9.484011 2.740933 10.617533 10.833433 46 H 7.273088 6.486966 2.665758 8.524205 7.850019 47 H 11.233630 11.093894 4.655401 12.600029 12.476183 48 H 9.695545 8.687898 4.628097 10.914037 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711868 8.834448 0.000000 24 C 7.857914 2.536433 9.744887 0.000000 25 C 2.089669 7.649415 5.229560 7.998823 0.000000 26 C 8.954547 3.030228 11.058678 1.403573 9.168596 27 C 7.979758 3.768083 9.669154 1.403586 7.765786 28 C 10.001048 4.411828 12.147704 2.425106 10.003189 29 C 9.135265 4.951211 10.891636 2.425923 8.729788 30 C 10.085377 5.212706 12.075194 2.799659 9.806306 31 C 11.320460 6.617607 13.334539 4.228262 10.891819 32 H 4.797426 4.233918 4.856187 5.688927 5.924342 33 H 3.247618 3.774732 6.101613 4.628394 3.889821 34 H 2.645932 4.495229 5.140692 5.978532 4.132535 35 H 6.304374 4.871087 5.720401 4.863600 6.451912 36 H 5.961854 5.803231 4.323610 6.375083 6.415181 37 H 6.875983 4.698002 5.949086 5.370879 7.496778 38 H 3.671570 5.579675 5.076562 5.535313 3.129969 39 H 4.555897 7.206193 3.375134 7.309508 4.105556 40 H 4.635725 8.529849 2.164046 9.964681 5.930754 41 H 5.521447 9.389666 2.146654 9.745899 5.205959 42 H 1.080770 6.920707 4.803152 8.245136 3.149570 43 H 7.583066 1.081193 9.807261 2.945889 8.443062 44 H 3.134987 8.478678 5.778039 8.577845 1.081206 45 H 9.134332 2.739037 11.322259 2.164496 9.572910 46 H 7.321179 4.028626 8.747725 2.148060 6.997918 47 H 10.884298 5.077076 13.148076 3.409861 10.945898 48 H 9.437028 5.892745 11.026522 3.411012 8.802500 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810464 6.134055 8.076502 7.512415 8.386174 33 H 5.729709 4.906709 6.822984 6.145760 7.004434 34 H 7.021960 6.424128 8.241412 7.736833 8.559406 35 H 6.186995 4.660433 7.124841 5.841022 6.979152 36 H 7.660832 6.340010 8.715110 7.573974 8.679956 37 H 6.510588 5.574515 7.607203 6.818797 7.744358 38 H 6.873969 5.161438 7.720609 6.237156 7.446332 39 H 8.703664 6.880744 9.574885 7.945431 9.240764 40 H 11.149282 10.189552 12.374636 11.513535 12.544620 41 H 11.132867 9.363535 12.047633 10.425985 11.729000 42 H 9.277090 8.527503 10.405587 9.741008 10.619079 43 H 2.927949 4.311001 4.259808 5.312145 5.292811 44 H 9.750283 8.194433 10.476575 9.039890 10.153685 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319131 3.301870 0.000000 34 H 9.922245 2.578397 1.778530 0.000000 35 H 8.218474 3.061681 4.287968 4.726964 0.000000 36 H 9.954879 2.501474 4.742703 4.520649 1.775697 37 H 9.050318 2.484130 4.905694 4.855743 1.774315 38 H 8.611326 4.033207 2.565754 3.473826 3.486036 39 H 10.380502 4.308753 4.507654 4.621863 3.489777 40 H 13.894233 4.521061 6.126064 4.663046 6.454489 41 H 12.859146 5.806972 6.570260 6.160510 5.525882 42 H 11.902024 4.726172 3.641574 2.544434 6.711308 43 H 6.626887 5.172553 4.590400 5.260754 5.933791 44 H 11.144826 6.857483 4.779710 5.184144 7.047405 45 H 4.583158 6.842911 5.942497 7.045523 6.646663 46 H 4.597876 5.562346 4.407716 5.911490 3.817319 47 H 2.673530 8.957457 7.718423 9.087692 8.140890 48 H 2.673378 8.041155 6.631863 8.262740 6.066181 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131067 4.670167 2.395808 0.000000 40 H 4.963729 6.182562 6.006876 4.954178 0.000000 41 H 4.503580 6.272917 4.732648 2.501317 4.303077 42 H 6.195793 7.015673 4.496996 5.225847 4.232039 43 H 6.849297 5.675184 6.556678 8.260952 9.374979 44 H 7.091288 8.242618 3.648784 4.462442 6.722091 45 H 7.969802 6.712217 7.409287 9.222965 11.206598 46 H 5.513274 4.975224 4.239791 5.852973 9.414975 47 H 9.700036 8.515751 8.756415 10.637380 13.289663 48 H 7.821498 7.238572 6.321506 7.909399 11.838694 41 42 43 44 45 41 H 0.000000 42 H 5.990844 0.000000 43 H 10.432563 7.585264 0.000000 44 H 5.411259 4.166686 9.274853 0.000000 45 H 11.589529 9.336325 2.281896 10.236954 0.000000 46 H 8.334116 7.931610 4.777175 7.398065 4.298749 47 H 13.104859 11.244245 4.716773 11.428433 2.459645 48 H 10.351445 10.131952 6.331942 8.992194 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061555202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518906443 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001174 -0.000001569 -0.000001259 2 9 0.000000779 -0.000001138 0.000000956 3 9 -0.000000612 0.000000906 0.000002586 4 8 -0.000000613 0.000000617 0.000000587 5 7 0.000000353 -0.000000432 0.000002392 6 7 0.000000211 -0.000000108 -0.000001335 7 7 -0.000000247 0.000000184 0.000002430 8 7 0.000000208 -0.000000618 0.000003927 9 7 -0.000000788 0.000001140 -0.000003266 10 6 0.000000036 0.000000081 0.000000505 11 6 0.000000107 -0.000000244 -0.000000641 12 6 0.000000499 -0.000000728 0.000001151 13 6 -0.000000151 0.000000286 0.000001082 14 6 -0.000000368 0.000000535 -0.000001287 15 6 0.000000493 -0.000000701 -0.000001141 16 6 0.000000194 -0.000000339 0.000001338 17 6 -0.000000734 0.000001135 0.000001462 18 6 0.000000454 -0.000000631 -0.000001833 19 6 0.000000201 -0.000000144 0.000001859 20 6 -0.000000908 0.000001338 0.000001891 21 6 0.000000470 -0.000000797 0.000003005 22 6 0.000001145 -0.000001620 -0.000001913 23 6 -0.000000611 0.000000663 0.000002087 24 6 0.000000236 -0.000000306 -0.000002069 25 6 -0.000000055 0.000000359 0.000003748 26 6 0.000000463 -0.000000771 -0.000002701 27 6 -0.000000397 0.000000508 -0.000001801 28 6 0.000000276 -0.000000438 -0.000002819 29 6 -0.000000762 0.000000892 -0.000002200 30 6 -0.000000329 0.000000448 -0.000002738 31 6 -0.000000354 0.000000901 -0.000003087 32 1 0.000000537 -0.000000724 -0.000000563 33 1 0.000000591 -0.000000825 0.000000871 34 1 0.000000877 -0.000001304 0.000001087 35 1 -0.000000733 0.000001038 -0.000001263 36 1 -0.000000580 0.000000828 -0.000000872 37 1 -0.000000230 0.000000344 -0.000002023 38 1 -0.000000659 0.000000803 0.000001243 39 1 -0.000001088 0.000001619 0.000001281 40 1 0.000000422 -0.000000642 0.000001900 41 1 -0.000001413 0.000001977 0.000002187 42 1 0.000001025 -0.000001452 0.000002980 43 1 0.000001459 -0.000002095 -0.000002142 44 1 -0.000000531 0.000000709 0.000004112 45 1 0.000001035 -0.000001390 -0.000002962 46 1 -0.000000603 0.000000879 -0.000001375 47 1 0.000000595 -0.000000743 -0.000003447 48 1 -0.000001073 0.000001567 -0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004112 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 5.46D-12 DEPred=-2.28D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00118 0.00230 0.00361 0.00370 0.00633 Eigenvalues --- 0.00725 0.01031 0.01289 0.01407 0.01530 Eigenvalues --- 0.01817 0.01875 0.01911 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02171 Eigenvalues --- 0.02180 0.02197 0.02200 0.02204 0.02223 Eigenvalues --- 0.02237 0.02244 0.02255 0.02268 0.02437 Eigenvalues --- 0.02483 0.02513 0.02788 0.03421 0.04054 Eigenvalues --- 0.04907 0.05146 0.05299 0.05624 0.05637 Eigenvalues --- 0.05682 0.05840 0.06179 0.06676 0.06698 Eigenvalues --- 0.07879 0.08252 0.08551 0.09159 0.12757 Eigenvalues --- 0.14469 0.15425 0.15743 0.15941 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16045 0.16093 0.16259 0.16370 0.17068 Eigenvalues --- 0.17550 0.19476 0.20505 0.21796 0.22129 Eigenvalues --- 0.22624 0.22790 0.23257 0.23952 0.24006 Eigenvalues --- 0.24536 0.24660 0.24910 0.24990 0.25004 Eigenvalues --- 0.25274 0.25558 0.25876 0.26594 0.27561 Eigenvalues --- 0.27977 0.28724 0.29953 0.31389 0.32121 Eigenvalues --- 0.32935 0.33724 0.34250 0.34451 0.34466 Eigenvalues --- 0.34545 0.34614 0.34875 0.35109 0.35343 Eigenvalues --- 0.35364 0.35391 0.35431 0.35500 0.35559 Eigenvalues --- 0.35576 0.35894 0.36002 0.36147 0.36388 Eigenvalues --- 0.36885 0.41215 0.41736 0.42313 0.42439 Eigenvalues --- 0.42969 0.44564 0.44951 0.45428 0.46275 Eigenvalues --- 0.46528 0.46831 0.47241 0.47459 0.47687 Eigenvalues --- 0.48729 0.49524 0.49589 0.51104 0.52072 Eigenvalues --- 0.52791 0.53855 0.55491 0.56195 0.61152 Eigenvalues --- 0.65188 0.66375 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.93288567D-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: 0.46423 0.53577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 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-3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.795425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626966 2 9 0 -3.562397 -1.014988 1.752424 3 9 0 -6.953967 -0.905603 -1.479311 4 8 0 -0.769887 0.274415 -1.204643 5 7 0 -2.137337 1.986084 0.763340 6 7 0 1.555955 -1.069001 0.257761 7 7 0 -1.854315 2.696414 -0.350226 8 7 0 -3.725084 3.486005 0.631376 9 7 0 8.612470 0.930587 -1.744879 10 6 0 -1.497532 -0.216580 -0.102436 11 6 0 -0.873335 -1.583193 0.304555 12 6 0 -1.380401 0.793583 1.067040 13 6 0 -2.971691 -0.418612 -0.466270 14 6 0 -0.802354 -2.536711 -0.889503 15 6 0 0.488936 -1.406944 0.914053 16 6 0 -3.934269 -0.801752 0.468436 17 6 0 -3.417887 -0.209609 -1.772298 18 6 0 2.655410 -0.964873 1.078216 19 6 0 -5.274557 -0.972005 0.160036 20 6 0 -4.752579 -0.369366 -2.133829 21 6 0 -3.259332 2.458867 1.324980 22 6 0 2.411233 -1.234818 2.402461 23 6 0 -5.660631 -0.748162 -1.155017 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835238 3.584357 -0.383860 26 6 0 5.139123 -0.645840 1.221784 27 6 0 3.981906 -0.108053 -0.832019 28 6 0 6.341859 -0.258884 0.652615 29 6 0 5.179295 0.280064 -1.412967 30 6 0 6.366927 0.207649 -0.670664 31 6 0 7.604540 0.605925 -1.262778 32 1 0 -1.531698 -2.009327 1.068485 33 1 0 -0.329672 1.063311 1.196388 34 1 0 -1.763203 0.383645 2.000260 35 1 0 -0.133374 -2.135625 -1.652293 36 1 0 -1.793944 -2.674866 -1.328525 37 1 0 -0.424958 -3.511922 -0.571099 38 1 0 -0.984559 1.224242 -1.279158 39 1 0 -2.686342 0.080427 -2.518311 40 1 0 -5.988808 -1.266200 0.920322 41 1 0 -5.089220 -0.205173 -3.151709 42 1 0 -3.685177 2.035972 2.223802 43 1 0 3.094478 -1.210527 3.240056 44 1 0 -2.900065 4.327744 -1.166279 45 1 0 5.136994 -1.019456 2.240746 46 1 0 3.056239 -0.054336 -1.394944 47 1 0 7.263708 -0.320141 1.221975 48 1 0 5.202748 0.640943 -2.436284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546391 4.266722 6.301646 0.000000 5 N 4.998374 3.466340 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058257 4.819705 7 N 5.870443 4.594908 6.344747 2.787847 1.350815 8 N 7.094318 4.641352 5.845247 4.734814 2.188177 9 N 9.345412 12.815762 15.676609 9.420776 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593844 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952699 4.112573 6.391457 2.828922 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234478 1.353656 3.594869 3.737733 3.329859 17 C 6.232850 3.618451 3.615814 2.751076 3.590312 18 C 2.536819 6.254453 9.944073 4.298830 5.637173 19 C 6.553961 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358401 4.140010 4.558643 21 C 5.883534 3.513150 5.730100 4.167513 1.340834 22 C 1.712618 6.012914 10.143152 5.040686 5.809511 23 C 7.505219 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078320 5.079523 6.601699 25 C 7.016886 5.123128 6.190613 3.986862 2.087489 26 C 4.703081 8.725497 12.393797 6.453744 7.751391 27 C 4.966722 8.026106 10.984007 4.781702 6.661510 28 C 6.077430 9.993776 13.481185 7.369582 8.772053 29 C 6.285473 9.386907 12.191237 5.952830 7.821759 30 C 6.759673 10.293574 13.391769 7.157073 8.805777 31 C 8.184272 11.679867 14.638366 8.381188 10.045605 32 H 2.797564 2.362249 6.091837 3.311034 4.052557 33 H 3.242722 3.883171 7.410620 2.565364 2.075257 34 H 3.292179 2.292312 6.380722 3.357084 2.058581 35 H 4.400365 4.960456 6.932775 2.532555 5.180698 36 H 4.822495 3.921080 5.457001 3.124468 5.120378 37 H 3.893419 4.634325 7.088421 3.854440 5.911095 38 H 5.145712 4.566168 6.341147 0.976631 2.465989 39 H 6.426536 4.495174 4.501601 2.331556 3.834340 40 H 6.972097 2.577397 2.611474 5.841756 5.043394 41 H 8.346441 5.199761 2.600923 4.762112 5.370552 42 H 5.779748 3.089600 5.748992 4.832829 2.128672 43 H 2.449532 6.823874 11.105703 6.074020 6.612437 44 H 7.958824 6.123912 6.627219 4.579149 3.128667 45 H 4.435731 8.713087 12.650816 6.959602 8.008239 46 H 4.892907 7.391557 10.046691 3.844935 5.982870 47 H 6.781244 10.861341 14.483854 8.413122 9.690649 48 H 7.109330 9.854701 12.292002 6.109308 8.119350 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705923 12.821543 0.000000 10 C 3.190634 2.945204 4.382876 10.306587 0.000000 11 C 2.483552 4.439155 5.825466 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381865 1.549781 13 C 4.631070 3.311402 4.125343 11.732347 1.531776 14 C 3.005330 5.364982 6.865022 10.069396 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500760 4.151335 4.295948 12.857698 2.570216 17 C 5.440478 3.593329 4.419229 12.084299 2.544849 18 C 1.375787 5.981897 7.792348 6.859242 4.381872 19 C 6.831900 5.041401 4.743088 14.145603 3.860762 20 C 6.782831 4.580413 4.854482 13.433752 3.839953 21 C 6.063976 2.199277 1.324018 12.357158 3.507061 22 C 2.314894 6.420808 7.942122 7.768188 4.752869 23 C 7.360570 5.196233 4.986553 14.383586 4.326882 24 C 2.448881 6.707898 8.676394 5.391769 5.483909 25 C 6.430240 1.323550 1.353589 11.829830 4.039279 26 C 3.734635 7.908858 9.797698 4.832220 6.781077 27 C 2.827770 6.492968 8.628817 4.832619 5.528862 28 C 4.870018 8.770219 10.740949 3.509771 7.875782 29 C 4.211876 7.512644 9.682218 3.509991 6.822328 30 C 5.063325 8.595665 10.690726 2.592111 7.896364 31 C 6.457771 9.729997 11.842427 1.163507 9.212525 32 H 3.327925 4.925527 5.933016 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414380 2.165401 34 H 4.020359 3.298785 3.917583 11.044446 2.202767 35 H 2.764023 5.292033 7.051117 9.268226 2.818815 36 H 4.039422 5.459978 6.747358 11.021165 2.763028 37 H 3.252521 6.374581 7.829928 10.138479 3.497048 38 H 3.751706 1.945939 4.034376 9.612808 1.929712 39 H 5.198542 3.498035 4.753680 11.357117 2.708862 40 H 7.576366 5.866058 5.271754 15.004215 4.724331 41 H 7.518579 5.170312 5.458699 13.820471 4.711520 42 H 6.401221 3.227051 2.154068 12.969364 3.907834 43 H 3.358744 7.255678 8.681535 7.738358 5.765998 44 H 7.142049 2.102564 2.149592 12.017234 4.873371 45 H 4.093718 8.330620 10.071032 5.636205 7.081811 46 H 2.451904 5.724648 7.913680 5.653692 4.736425 47 H 5.836861 9.731894 11.644274 3.490803 8.861383 48 H 4.845708 7.640597 9.859568 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401647 5.991367 5.400266 22 C 3.912923 4.502694 6.153998 4.781119 2.437255 23 C 5.074035 5.063091 2.795242 5.183846 6.521674 24 C 4.924325 5.525294 6.981924 5.317981 3.577938 25 C 5.570148 3.465557 4.006141 6.469603 6.135780 26 C 6.153827 6.678328 8.287729 6.582862 4.722098 27 C 5.200116 5.759662 6.970132 5.365709 4.115425 28 C 7.343975 7.804661 9.381878 7.655482 5.970184 29 C 6.561702 7.031624 8.235469 6.632372 5.500952 30 C 7.521939 7.961408 9.361825 7.679713 6.298334 31 C 8.895119 9.283988 10.655552 8.982838 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745129 1.088800 2.861438 4.219294 3.075416 35 H 2.163787 4.186897 3.522901 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623023 5.705322 3.426524 5.378742 7.006461 42 H 4.968735 2.862450 3.710866 6.238010 5.567076 43 H 4.949705 5.363114 7.152789 5.830722 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339613 6.865940 8.569699 6.883051 4.849196 46 H 4.546124 5.144327 6.109916 4.615885 3.708376 47 H 8.285435 8.716938 10.374164 8.627450 6.868296 48 H 7.026931 7.458849 8.474967 6.967874 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091337 6.838645 4.145976 4.710845 22 C 6.647812 7.242811 1.373360 8.010550 8.523330 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601329 4.081840 7.278762 5.196781 4.729748 26 C 9.105947 9.076191 2.508231 10.472746 10.449036 27 C 8.052219 7.459985 2.478453 9.349476 8.834831 28 C 10.292105 10.056603 3.777494 11.648704 11.439538 29 C 9.368407 8.618609 3.758438 10.645423 9.979154 30 C 10.413024 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426115 32 H 2.755112 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610846 5.446873 5.718830 34 H 2.909498 4.161986 4.710924 4.189728 5.156946 35 H 4.552308 3.809457 4.074758 5.574075 4.968763 36 H 3.364315 2.985233 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982402 2.867090 4.857861 5.029798 4.179477 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346048 4.591612 7.107776 3.979094 5.090575 43 H 7.566522 8.278673 2.219612 8.920995 9.547905 44 H 5.482116 4.606840 7.994552 5.956901 5.141090 45 H 9.245339 9.484006 2.740934 10.617533 10.833430 46 H 7.273102 6.486972 2.665758 8.524215 7.850021 47 H 11.233631 11.093889 4.655401 12.600029 12.476178 48 H 9.695558 8.687903 4.628098 10.914046 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711864 8.834449 0.000000 24 C 7.857932 2.536434 9.744887 0.000000 25 C 2.089669 7.649411 5.229555 7.998839 0.000000 26 C 8.954546 3.030227 11.058677 1.403573 9.168592 27 C 7.979803 3.768086 9.669157 1.403586 7.765835 28 C 10.001056 4.411828 12.147704 2.425106 10.003194 29 C 9.135314 4.951214 10.891638 2.425923 8.729842 30 C 10.085408 5.212708 12.075195 2.799659 9.806337 31 C 11.320495 6.617609 13.334540 4.228263 10.891856 32 H 4.797424 4.233918 4.856191 5.688927 5.924341 33 H 3.247618 3.774728 6.101612 4.628411 3.889822 34 H 2.645931 4.495232 5.140692 5.978547 4.132535 35 H 6.304374 4.871089 5.720394 4.863596 6.451913 36 H 5.961851 5.803233 4.323605 6.375079 6.415181 37 H 6.875982 4.698005 5.949085 5.370870 7.496778 38 H 3.671571 5.579669 5.076558 5.535320 3.129970 39 H 4.555895 7.206188 3.375134 7.309505 4.105554 40 H 4.635722 8.529855 2.164046 9.964686 5.930750 41 H 5.521444 9.389663 2.146654 9.745895 5.205954 42 H 1.080770 6.920708 4.803149 8.245154 3.149570 43 H 7.583065 1.081193 9.807262 2.945891 8.443057 44 H 3.134987 8.478673 5.778034 8.577861 1.081206 45 H 9.134312 2.739034 11.322258 2.164496 9.572886 46 H 7.321244 4.028629 8.747730 2.148060 6.997990 47 H 10.884295 5.077075 13.148074 3.409861 10.945890 48 H 9.437094 5.892748 11.026525 3.411013 8.802575 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076503 7.512412 8.386173 33 H 5.729708 4.906754 6.822991 6.145804 7.004461 34 H 7.021963 6.424161 8.241421 7.736867 8.559429 35 H 6.187002 4.660411 7.124844 5.841000 6.979143 36 H 7.660838 6.339992 8.715112 7.573956 8.679948 37 H 6.510596 5.574483 7.607204 6.818765 7.744342 38 H 6.873965 5.161465 7.720609 6.237184 7.446346 39 H 8.703658 6.880744 9.574879 7.945431 9.240760 40 H 11.149286 10.189561 12.374640 11.513544 12.544627 41 H 11.132862 9.363532 12.047628 10.425981 11.728994 42 H 9.277091 8.527546 10.405596 9.741055 10.619110 43 H 2.927946 4.311006 4.259808 5.312151 5.292814 44 H 9.750278 8.194484 10.476579 9.039946 10.153717 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301868 0.000000 34 H 9.922270 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287972 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050300 2.484130 4.905696 4.855743 1.774315 38 H 8.611342 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308756 4.507653 4.621862 3.489774 40 H 13.894240 4.521064 6.126064 4.663046 6.454483 41 H 12.859141 5.806976 6.570258 6.160510 5.525876 42 H 11.902058 4.726169 3.641574 2.544433 6.711306 43 H 6.626891 5.172553 4.590394 5.260755 5.933794 44 H 11.144864 6.857483 4.779711 5.184143 7.047406 45 H 4.583157 6.842916 5.942478 7.045513 6.646681 46 H 4.597876 5.562340 4.407780 5.911536 3.817279 47 H 2.673530 8.957460 7.718420 9.087693 8.140899 48 H 2.673378 8.041150 6.631920 8.262783 6.066150 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821386 0.000000 39 H 3.131071 4.670168 2.395804 0.000000 40 H 4.963722 6.182559 6.006873 4.954179 0.000000 41 H 4.503579 6.272916 4.732644 2.501317 4.303077 42 H 6.195787 7.015671 4.496996 5.225846 4.232035 43 H 6.849298 5.675188 6.556671 8.260946 9.374985 44 H 7.091289 8.242619 3.648785 4.462440 6.722086 45 H 7.969817 6.712241 7.409273 9.222958 11.206600 46 H 5.513244 4.975174 4.239836 5.852977 9.414985 47 H 9.700044 8.515761 8.756409 10.637372 13.289666 48 H 7.821472 7.238527 6.321545 7.909402 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990842 0.000000 43 H 10.432560 7.585265 0.000000 44 H 5.411254 4.166685 9.274847 0.000000 45 H 11.589525 9.336307 2.281886 10.236928 0.000000 46 H 8.334115 7.931670 4.777182 7.398140 4.298749 47 H 13.104853 11.244243 4.716770 11.428424 2.459644 48 H 10.351442 10.132014 6.331949 8.992274 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058398965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515750191 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001165 -0.000001556 -0.000001409 2 9 0.000000793 -0.000001155 0.000000992 3 9 -0.000000633 0.000000896 0.000002591 4 8 -0.000000572 0.000000718 0.000000526 5 7 0.000000514 -0.000000427 0.000002158 6 7 0.000000065 -0.000000129 -0.000001349 7 7 -0.000000409 0.000000040 0.000002629 8 7 0.000000045 -0.000000397 0.000003770 9 7 -0.000000825 0.000001144 -0.000003240 10 6 0.000000017 0.000000045 0.000000633 11 6 0.000000215 -0.000000230 -0.000000562 12 6 0.000000455 -0.000000625 0.000001167 13 6 -0.000000138 0.000000267 0.000001032 14 6 -0.000000382 0.000000538 -0.000001246 15 6 0.000000372 -0.000000721 -0.000001085 16 6 0.000000210 -0.000000360 0.000001368 17 6 -0.000000845 0.000001110 0.000001379 18 6 0.000000598 -0.000000627 -0.000001714 19 6 0.000000059 -0.000000145 0.000001773 20 6 -0.000000958 0.000001316 0.000001970 21 6 0.000000720 -0.000000993 0.000003128 22 6 0.000001123 -0.000001646 -0.000001886 23 6 -0.000000473 0.000000715 0.000002036 24 6 0.000000215 -0.000000300 -0.000002125 25 6 0.000000089 0.000000336 0.000003719 26 6 0.000000540 -0.000000786 -0.000002698 27 6 -0.000000382 0.000000544 -0.000001837 28 6 0.000000290 -0.000000472 -0.000002830 29 6 -0.000000784 0.000000925 -0.000002184 30 6 -0.000000386 0.000000428 -0.000002679 31 6 -0.000000287 0.000000917 -0.000003138 32 1 0.000000517 -0.000000709 -0.000000588 33 1 0.000000518 -0.000000798 0.000000861 34 1 0.000000910 -0.000001314 0.000001071 35 1 -0.000000719 0.000001044 -0.000001289 36 1 -0.000000580 0.000000827 -0.000000878 37 1 -0.000000232 0.000000357 -0.000002031 38 1 -0.000000572 0.000000806 0.000001250 39 1 -0.000001112 0.000001582 0.000001301 40 1 0.000000431 -0.000000638 0.000001926 41 1 -0.000001405 0.000001972 0.000002206 42 1 0.000000959 -0.000001460 0.000003052 43 1 0.000001491 -0.000002084 -0.000002151 44 1 -0.000000562 0.000000725 0.000004103 45 1 0.000001033 -0.000001436 -0.000002959 46 1 -0.000000604 0.000000917 -0.000001376 47 1 0.000000597 -0.000000770 -0.000003460 48 1 -0.000001079 0.000001607 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000043 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -4.77D-11 DEPred=-1.80D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00279 0.00336 0.00373 0.00613 Eigenvalues --- 0.00731 0.01026 0.01262 0.01414 0.01529 Eigenvalues --- 0.01818 0.01874 0.01909 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02166 0.02170 Eigenvalues --- 0.02179 0.02197 0.02200 0.02204 0.02222 Eigenvalues --- 0.02238 0.02244 0.02255 0.02268 0.02434 Eigenvalues --- 0.02478 0.02512 0.02798 0.03395 0.04035 Eigenvalues --- 0.04906 0.05092 0.05257 0.05612 0.05636 Eigenvalues --- 0.05682 0.05850 0.06174 0.06682 0.06701 Eigenvalues --- 0.07875 0.08242 0.08505 0.09146 0.12726 Eigenvalues --- 0.13887 0.15343 0.15551 0.15944 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16049 0.16089 0.16225 0.16362 0.17069 Eigenvalues --- 0.17429 0.19551 0.20539 0.21670 0.22125 Eigenvalues --- 0.22570 0.22789 0.23036 0.23842 0.24013 Eigenvalues --- 0.24376 0.24651 0.24919 0.24987 0.25009 Eigenvalues --- 0.25271 0.25538 0.25846 0.26577 0.27523 Eigenvalues --- 0.28018 0.28744 0.29919 0.31333 0.32064 Eigenvalues --- 0.32899 0.33678 0.34250 0.34368 0.34452 Eigenvalues --- 0.34474 0.34623 0.34876 0.34968 0.35337 Eigenvalues --- 0.35345 0.35389 0.35434 0.35500 0.35535 Eigenvalues --- 0.35577 0.35892 0.36006 0.36077 0.36366 Eigenvalues --- 0.36880 0.40984 0.41622 0.42250 0.42314 Eigenvalues --- 0.42965 0.44506 0.44827 0.45365 0.46278 Eigenvalues --- 0.46522 0.46674 0.47135 0.47448 0.47608 Eigenvalues --- 0.48677 0.49439 0.49620 0.50151 0.52077 Eigenvalues --- 0.52612 0.53738 0.55213 0.56174 0.61007 Eigenvalues --- 0.64982 0.66404 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.36344441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49753573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 0.00001 0.00001 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96711 0.00000 0.00000 0.00006 0.00006 -2.96705 D90 0.17657 0.00000 0.00000 0.00006 0.00006 0.17662 D91 0.18919 0.00000 0.00000 0.00006 0.00006 0.18925 D92 -2.95033 0.00000 0.00000 0.00006 0.00006 -2.95027 D93 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12100 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.502501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634620 2.626972 2 9 0 -3.562396 -1.014971 1.752433 3 9 0 -6.953970 -0.905610 -1.479300 4 8 0 -0.769887 0.274399 -1.204650 5 7 0 -2.137329 1.986088 0.763321 6 7 0 1.555952 -1.069002 0.257766 7 7 0 -1.854303 2.696410 -0.350249 8 7 0 -3.725073 3.486012 0.631342 9 7 0 8.612461 0.930616 -1.744870 10 6 0 -1.497531 -0.216585 -0.102437 11 6 0 -0.873337 -1.583197 0.304564 12 6 0 -1.380397 0.793587 1.067031 13 6 0 -2.971692 -0.418617 -0.466267 14 6 0 -0.802360 -2.536723 -0.889487 15 6 0 0.488935 -1.406945 0.914060 16 6 0 -3.934269 -0.801747 0.468443 17 6 0 -3.417888 -0.209625 -1.772297 18 6 0 2.655409 -0.964876 1.078219 19 6 0 -5.274558 -0.972000 0.160046 20 6 0 -4.752581 -0.369383 -2.133825 21 6 0 -3.259325 2.458878 1.324955 22 6 0 2.411236 -1.234823 2.402464 23 6 0 -5.660633 -0.748168 -1.155009 24 6 0 3.942449 -0.572230 0.492006 25 6 0 -2.835222 3.584356 -0.383891 26 6 0 5.139130 -0.645905 1.221762 27 6 0 3.981891 -0.107981 -0.831991 28 6 0 6.341865 -0.258942 0.652596 29 6 0 5.179278 0.280144 -1.412937 30 6 0 6.366921 0.207664 -0.670658 31 6 0 7.604533 0.605948 -1.262771 32 1 0 -1.531701 -2.009323 1.068498 33 1 0 -0.329666 1.063314 1.196375 34 1 0 -1.763199 0.383659 2.000255 35 1 0 -0.133380 -2.135644 -1.652280 36 1 0 -1.793950 -2.674880 -1.328506 37 1 0 -0.424965 -3.511933 -0.571076 38 1 0 -0.984555 1.224227 -1.279171 39 1 0 -2.686343 0.080404 -2.518313 40 1 0 -5.988809 -1.266187 0.920335 41 1 0 -5.089223 -0.205198 -3.151706 42 1 0 -3.685173 2.035989 2.223778 43 1 0 3.094482 -1.210530 3.240057 44 1 0 -2.900045 4.327739 -1.166315 45 1 0 5.137011 -1.019583 2.240703 46 1 0 3.056215 -0.054215 -1.394899 47 1 0 7.263723 -0.320251 1.221936 48 1 0 5.202722 0.641080 -2.436235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546397 4.266722 6.301645 0.000000 5 N 4.998384 3.466341 6.049074 2.944942 0.000000 6 N 2.562184 5.332395 8.686936 3.058254 4.819698 7 N 5.870451 4.594911 6.344754 2.787847 1.350815 8 N 7.094329 4.641353 5.845248 4.734811 2.188177 9 N 9.345410 12.815755 15.676607 9.420771 11.088870 10 C 3.816030 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373020 2.395640 3.814175 12 C 3.593853 2.915781 6.358914 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952696 4.112574 6.391456 2.828921 4.996973 15 C 1.749285 4.155694 7.834305 2.983368 4.293328 16 C 5.234480 1.353656 3.594869 3.737732 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254452 9.944072 4.298831 5.637170 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558645 21 C 5.883545 3.513149 5.730098 4.167510 1.340834 22 C 1.712618 6.012915 10.143152 5.040691 5.809518 23 C 7.505220 3.595414 1.342636 4.996749 4.854876 24 C 3.975862 7.622820 11.078318 5.079521 6.601690 25 C 7.016895 5.123132 6.190622 3.986861 2.087489 26 C 4.703082 8.725502 12.393799 6.453753 7.751414 27 C 4.966719 8.026092 10.984001 4.781683 6.661457 28 C 6.077430 9.993779 13.481186 7.369589 8.772067 29 C 6.285470 9.386893 12.191231 5.952813 7.821706 30 C 6.759672 10.293568 13.391766 7.157069 8.805757 31 C 8.184270 11.679860 14.638364 8.381182 10.045582 32 H 2.797563 2.362250 6.091835 3.311034 4.052559 33 H 3.242732 3.883170 7.410620 2.565365 2.075257 34 H 3.292189 2.292312 6.380722 3.357084 2.058581 35 H 4.400362 4.960457 6.932774 2.532553 5.180697 36 H 4.822493 3.921082 5.457000 3.124467 5.120378 37 H 3.893413 4.634327 7.088420 3.854439 5.911095 38 H 5.145717 4.566169 6.341149 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331555 3.834341 40 H 6.972098 2.577397 2.611475 5.841755 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370554 42 H 5.779760 3.089595 5.748984 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074025 6.612445 44 H 7.958833 6.123916 6.627232 4.579149 3.128667 45 H 4.435733 8.713099 12.650819 6.959618 8.008291 46 H 4.892903 7.391534 10.046681 3.844898 5.982780 47 H 6.781245 10.861350 14.483857 8.413134 9.690682 48 H 7.109327 9.854681 12.291994 6.109281 8.119270 6 7 8 9 10 6 N 0.000000 7 N 5.116429 0.000000 8 N 6.984048 2.255388 0.000000 9 N 7.602851 10.705893 12.821512 0.000000 10 C 3.190630 2.945205 4.382875 10.306581 0.000000 11 C 2.483552 4.439156 5.825466 10.024959 1.556565 12 C 3.570195 2.419505 3.596732 10.381848 1.549781 13 C 4.631067 3.311406 4.125342 11.732342 1.531776 14 C 3.005334 5.364983 6.865020 10.069408 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500758 4.151339 4.295948 12.857693 2.570216 17 C 5.440475 3.593335 4.419227 12.084296 2.544848 18 C 1.375787 5.981892 7.792345 6.859242 4.381872 19 C 6.831898 5.041407 4.743089 14.145598 3.860762 20 C 6.782829 4.580420 4.854481 13.433750 3.839953 21 C 6.063969 2.199276 1.324018 12.357132 3.507059 22 C 2.314894 6.420813 7.942130 7.768185 4.752872 23 C 7.360568 5.196240 4.986554 14.383583 4.326882 24 C 2.448881 6.707886 8.676383 5.391769 5.483906 25 C 6.430231 1.323549 1.353589 11.829795 4.039280 26 C 3.734631 7.908881 9.797726 4.832220 6.781084 27 C 2.827775 6.492907 8.628756 4.832619 5.528844 28 C 4.870016 8.770232 10.740967 3.509771 7.875786 29 C 4.211880 7.512583 9.682155 3.509992 6.822311 30 C 5.063326 8.595640 10.690702 2.592111 7.896358 31 C 6.457772 9.729969 11.842398 1.163507 9.212519 32 H 3.327925 4.925529 5.933017 10.929881 2.141533 33 H 2.997217 2.717271 4.209218 9.414360 2.165401 34 H 4.020354 3.298785 3.917584 11.044430 2.202767 35 H 2.764027 5.292032 7.051113 9.268239 2.818814 36 H 4.039424 5.459980 6.747356 11.021178 2.763028 37 H 3.252526 6.374582 7.829927 10.138496 3.497047 38 H 3.751700 1.945939 4.034373 9.612793 1.929712 39 H 5.198540 3.498039 4.753677 11.357115 2.708862 40 H 7.576364 5.866063 5.271756 15.004211 4.724331 41 H 7.518577 5.170318 5.458698 13.820470 4.711520 42 H 6.401216 3.227051 2.154068 12.969342 3.907831 43 H 3.358744 7.255683 8.681545 7.738352 5.766002 44 H 7.142040 2.102564 2.149592 12.017195 4.873373 45 H 4.093710 8.330672 10.071094 5.636206 7.081826 46 H 2.451915 5.724545 7.913578 5.653692 4.736394 47 H 5.836857 9.731927 11.644315 3.490802 8.861393 48 H 4.845715 7.640504 9.859471 3.491152 7.146719 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061289 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486599 17 C 3.560168 3.635875 1.395881 3.610503 4.890128 18 C 3.665094 4.402277 5.860725 4.277702 2.217202 19 C 4.445806 4.370860 2.449836 4.852879 5.828856 20 C 4.740002 4.792662 2.440234 4.674397 6.151392 21 C 4.803384 2.523904 3.401644 5.991365 5.400266 22 C 3.912923 4.502700 6.154000 4.781117 2.437255 23 C 5.074035 5.063091 2.795241 5.183845 6.521673 24 C 4.924326 5.525287 6.981921 5.317985 3.577937 25 C 5.570150 3.465557 4.006145 6.469603 6.135779 26 C 6.153823 6.678346 8.287734 6.582847 4.722095 27 C 5.200121 5.759622 6.970119 5.365739 4.115428 28 C 7.343972 7.804672 9.381881 7.655472 5.970182 29 C 6.561707 7.031585 8.235457 6.632400 5.500955 30 C 7.521940 7.961394 9.361821 7.679722 6.298334 31 C 8.895121 9.283972 10.655547 8.982849 7.708571 32 H 1.094815 2.806992 2.638072 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187424 2.617630 34 H 2.745130 1.088800 2.861438 4.219295 3.075417 35 H 2.163787 4.186896 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093091 2.733462 38 H 3.225246 2.418016 2.703417 3.785471 3.728874 39 H 3.744755 3.881857 2.131042 3.612730 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623022 5.705322 3.426524 5.378739 7.006460 42 H 4.968733 2.862450 3.710860 6.238007 5.567076 43 H 4.949706 5.363121 7.152791 5.830720 3.498245 44 H 6.419516 4.448302 4.798238 7.183157 6.978520 45 H 6.339604 6.865980 8.569708 6.883017 4.849190 46 H 4.546135 5.144258 6.109894 4.615939 3.708382 47 H 8.285430 8.716963 10.374171 8.627430 6.868293 48 H 7.026939 7.458792 8.474949 6.967917 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751354 0.000000 19 C 1.385810 2.786107 7.982948 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091334 6.838643 4.145974 4.710842 22 C 6.647813 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613409 1.388713 1.387846 24 C 7.880096 7.709288 1.467749 9.231643 9.085135 25 C 4.601334 4.081845 7.278757 5.196789 4.729756 26 C 9.105952 9.076194 2.508230 10.472750 10.449038 27 C 8.052207 7.459976 2.478453 9.349466 8.834824 28 C 10.292108 10.056606 3.777494 11.648706 11.439540 29 C 9.368395 8.618601 3.758437 10.645413 9.979148 30 C 10.413020 9.855467 4.267171 11.730546 11.230190 31 C 11.752560 11.064292 5.695749 13.053173 12.426113 32 H 2.755112 3.855740 4.315420 3.988772 4.828907 33 H 4.123287 4.468836 3.610843 5.446874 5.718831 34 H 2.909498 4.161986 4.710922 4.189728 5.156946 35 H 4.552308 3.809455 4.074759 5.574074 4.968761 36 H 3.364315 2.985231 5.339779 4.150930 3.836320 37 H 4.554221 4.615816 4.323931 5.523074 5.571900 38 H 3.982404 2.867092 4.857859 5.029800 4.179480 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869913 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346041 4.591605 7.107776 3.979087 5.090567 43 H 7.566524 8.278676 2.219611 8.920997 9.547907 44 H 5.482123 4.606847 7.994546 5.956910 5.141101 45 H 9.245349 9.484013 2.740932 10.617540 10.833433 46 H 7.273082 6.486956 2.665758 8.524199 7.850009 47 H 11.233638 11.093894 4.655401 12.600035 12.476182 48 H 9.695540 8.687890 4.628097 10.914032 10.011021 21 22 23 24 25 21 C 0.000000 22 C 6.852716 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857924 2.536433 9.744886 0.000000 25 C 2.089670 7.649417 5.229564 7.998827 0.000000 26 C 8.954573 3.030229 11.058679 1.403573 9.168616 27 C 7.979749 3.768081 9.669150 1.403586 7.765770 28 C 10.001073 4.411829 12.147705 2.425106 10.003208 29 C 9.135258 4.951209 10.891631 2.425922 8.729774 30 C 10.085388 5.212705 12.075192 2.799659 9.806310 31 C 11.320472 6.617607 13.334537 4.228263 10.891824 32 H 4.797424 4.233918 4.856189 5.688927 5.924344 33 H 3.247619 3.774736 6.101613 4.628402 3.889820 34 H 2.645932 4.495237 5.140692 5.978541 4.132535 35 H 6.304371 4.871087 5.720393 4.863600 6.451912 36 H 5.961849 5.803231 4.323604 6.375082 6.415183 37 H 6.875981 4.698000 5.949083 5.370875 7.496779 38 H 3.671568 5.579674 5.076561 5.535313 3.129969 39 H 4.555892 7.206190 3.375134 7.309503 4.105557 40 H 4.635721 8.529855 2.164046 9.964683 5.930758 41 H 5.521441 9.389665 2.146654 9.745894 5.205962 42 H 1.080771 6.920718 4.803142 8.245148 3.149571 43 H 7.583075 1.081193 9.807264 2.945888 8.443063 44 H 3.134987 8.478678 5.778045 8.577847 1.081206 45 H 9.134371 2.739041 11.322263 2.164495 9.572943 46 H 7.321153 4.028623 8.747718 2.148060 6.997883 47 H 10.884333 5.077078 13.148078 3.409861 10.945927 48 H 9.437010 5.892742 11.026515 3.411012 8.802473 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810461 6.134057 8.076500 7.512417 8.386174 33 H 5.729730 4.906702 6.823005 6.145757 7.004444 34 H 7.021980 6.424125 8.241431 7.736832 8.559415 35 H 6.186986 4.660445 7.124834 5.841031 6.979153 36 H 7.660823 6.340019 8.715103 7.573982 8.679956 37 H 6.510572 5.574526 7.607188 6.818806 7.744355 38 H 6.873979 5.161428 7.720618 6.237148 7.446334 39 H 8.703661 6.880735 9.574882 7.945423 9.240758 40 H 11.149289 10.189551 12.374641 11.513534 12.544622 41 H 11.132864 9.363527 12.047629 10.425976 11.728993 42 H 9.277118 8.527497 10.405615 9.741005 10.619093 43 H 2.927952 4.310996 4.259809 5.312141 5.292809 44 H 9.750302 8.194415 10.476593 9.039873 10.153687 45 H 1.085301 3.406870 2.133620 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319141 3.301869 0.000000 34 H 9.922255 2.578396 1.778530 0.000000 35 H 8.218475 3.061681 4.287971 4.726966 0.000000 36 H 9.954880 2.501473 4.742704 4.520648 1.775697 37 H 9.050316 2.484130 4.905696 4.855744 1.774315 38 H 8.611328 4.033208 2.565755 3.473827 3.486035 39 H 10.380497 4.308755 4.507654 4.621862 3.489771 40 H 13.894236 4.521064 6.126064 4.663046 6.454483 41 H 12.859140 5.806974 6.570259 6.160510 5.525874 42 H 11.902038 4.726168 3.641577 2.544434 6.711303 43 H 6.626885 5.172553 4.590402 5.260761 5.933792 44 H 11.144828 6.857486 4.779709 5.184144 7.047405 45 H 4.583159 6.842906 5.942528 7.045551 6.646647 46 H 4.597876 5.562351 4.407694 5.911476 3.817343 47 H 2.673531 8.957454 7.718450 9.087716 8.140878 48 H 2.673378 8.041158 6.631851 8.262732 6.066198 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131069 4.670166 2.395806 0.000000 40 H 4.963722 6.182560 6.006875 4.954179 0.000000 41 H 4.503577 6.272914 4.732646 2.501317 4.303077 42 H 6.195783 7.015669 4.496993 5.225839 4.232028 43 H 6.849297 5.675183 6.556676 8.260949 9.374987 44 H 7.091291 8.242620 3.648784 4.462445 6.722096 45 H 7.969786 6.712189 7.409302 9.222964 11.206607 46 H 5.513293 4.975251 4.239768 5.852962 9.414969 47 H 9.700025 8.515730 8.756429 10.637378 13.289671 48 H 7.821513 7.238590 6.321491 7.909389 11.838690 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432562 7.585277 0.000000 44 H 5.411265 4.166686 9.274853 0.000000 45 H 11.589527 9.336366 2.281906 10.236986 0.000000 46 H 8.334106 7.931588 4.777169 7.398027 4.298749 47 H 13.104856 11.244282 4.716776 11.428462 2.459645 48 H 10.351435 10.131938 6.331937 8.992162 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060907137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518258188 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2406 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001864 -0.000001312 2 9 0.000000775 -0.000001160 0.000000952 3 9 -0.000000595 0.000000888 0.000002600 4 8 -0.000000478 0.000000748 0.000000598 5 7 0.000000331 -0.000000705 0.000002287 6 7 0.000000242 -0.000000152 -0.000001340 7 7 0.000000147 0.000000385 0.000002604 8 7 0.000000491 -0.000000449 0.000004198 9 7 -0.000000796 0.000001161 -0.000003277 10 6 0.000000008 0.000000021 0.000000487 11 6 0.000000018 -0.000000064 -0.000000647 12 6 0.000000543 -0.000000707 0.000001176 13 6 -0.000000293 0.000000280 0.000001078 14 6 -0.000000360 0.000000444 -0.000001329 15 6 0.000000543 -0.000000497 -0.000001007 16 6 0.000000111 -0.000000356 0.000001291 17 6 -0.000000769 0.000001098 0.000001450 18 6 0.000000275 -0.000000862 -0.000001930 19 6 0.000000330 -0.000000154 0.000001971 20 6 -0.000000914 0.000001346 0.000001921 21 6 0.000000388 -0.000000749 0.000002954 22 6 0.000001123 -0.000001394 -0.000001811 23 6 -0.000000672 0.000000716 0.000001983 24 6 0.000000340 -0.000000307 -0.000002019 25 6 -0.000000582 0.000000047 0.000003524 26 6 0.000000619 -0.000000755 -0.000002678 27 6 -0.000000363 0.000000598 -0.000002056 28 6 0.000000240 -0.000000451 -0.000002807 29 6 -0.000000685 0.000000869 -0.000002112 30 6 -0.000000302 0.000000507 -0.000002842 31 6 -0.000000569 0.000000794 -0.000002952 32 1 0.000000540 -0.000000709 -0.000000572 33 1 0.000000555 -0.000000776 0.000000873 34 1 0.000000884 -0.000001332 0.000001052 35 1 -0.000000715 0.000001052 -0.000001269 36 1 -0.000000544 0.000000839 -0.000000842 37 1 -0.000000242 0.000000377 -0.000002011 38 1 -0.000000595 0.000000791 0.000001264 39 1 -0.000001116 0.000001581 0.000001308 40 1 0.000000399 -0.000000646 0.000001903 41 1 -0.000001441 0.000001984 0.000002151 42 1 0.000001047 -0.000001398 0.000002908 43 1 0.000001472 -0.000002059 -0.000002126 44 1 -0.000000500 0.000000704 0.000004108 45 1 0.000001028 -0.000001374 -0.000002956 46 1 -0.000000583 0.000000864 -0.000001367 47 1 0.000000584 -0.000000739 -0.000003434 48 1 -0.000001096 0.000001563 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000059 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 3.50D-11 DEPred=-1.50D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00227 0.00354 0.00369 0.00630 Eigenvalues --- 0.00720 0.01032 0.01291 0.01407 0.01529 Eigenvalues --- 0.01817 0.01874 0.01912 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02174 Eigenvalues --- 0.02181 0.02197 0.02202 0.02206 0.02223 Eigenvalues --- 0.02236 0.02244 0.02255 0.02269 0.02437 Eigenvalues --- 0.02480 0.02511 0.02798 0.03462 0.04060 Eigenvalues --- 0.04904 0.05092 0.05274 0.05623 0.05639 Eigenvalues --- 0.05681 0.05848 0.06202 0.06695 0.06698 Eigenvalues --- 0.07898 0.08250 0.08529 0.09158 0.12744 Eigenvalues --- 0.14431 0.15335 0.15587 0.15941 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16048 0.16091 0.16208 0.16356 0.17069 Eigenvalues --- 0.17529 0.19520 0.20508 0.21741 0.22131 Eigenvalues --- 0.22595 0.22793 0.23200 0.23878 0.24001 Eigenvalues --- 0.24518 0.24626 0.24908 0.24989 0.25007 Eigenvalues --- 0.25280 0.25499 0.25882 0.26609 0.27514 Eigenvalues --- 0.28010 0.28699 0.29934 0.31492 0.32095 Eigenvalues --- 0.32962 0.33711 0.34238 0.34451 0.34464 Eigenvalues --- 0.34540 0.34623 0.34880 0.35074 0.35344 Eigenvalues --- 0.35349 0.35395 0.35437 0.35503 0.35555 Eigenvalues --- 0.35582 0.35893 0.36006 0.36148 0.36383 Eigenvalues --- 0.36854 0.41119 0.41647 0.42315 0.42444 Eigenvalues --- 0.42991 0.44587 0.44939 0.45400 0.46268 Eigenvalues --- 0.46527 0.46749 0.47275 0.47458 0.47688 Eigenvalues --- 0.48705 0.49494 0.49628 0.50739 0.52133 Eigenvalues --- 0.52711 0.53743 0.55218 0.56195 0.61118 Eigenvalues --- 0.64833 0.66457 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.86904471D-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: 0.38075 0.61925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 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 3.30567 0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.244156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634617 2.626969 2 9 0 -3.562397 -1.014982 1.752427 3 9 0 -6.953967 -0.905608 -1.479309 4 8 0 -0.769887 0.274411 -1.204644 5 7 0 -2.137336 1.986086 0.763334 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854312 2.696413 -0.350233 8 7 0 -3.725083 3.486007 0.631363 9 7 0 8.612467 0.930594 -1.744878 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380401 0.793585 1.067038 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802355 -2.536714 -0.889496 15 6 0 0.488936 -1.406943 0.914056 16 6 0 -3.934269 -0.801751 0.468438 17 6 0 -3.417887 -0.209615 -1.772298 18 6 0 2.655410 -0.964873 1.078218 19 6 0 -5.274557 -0.972005 0.160038 20 6 0 -4.752579 -0.369373 -2.133829 21 6 0 -3.259332 2.458871 1.324971 22 6 0 2.411235 -1.234818 2.402463 23 6 0 -5.660631 -0.748165 -1.155016 24 6 0 3.942451 -0.572231 0.492005 25 6 0 -2.835234 3.584357 -0.383871 26 6 0 5.139126 -0.645866 1.221775 27 6 0 3.981901 -0.108026 -0.832008 28 6 0 6.341862 -0.258908 0.652607 29 6 0 5.179289 0.280094 -1.412956 30 6 0 6.366926 0.207652 -0.670663 31 6 0 7.604539 0.605931 -1.262777 32 1 0 -1.531698 -2.009325 1.068490 33 1 0 -0.329671 1.063314 1.196385 34 1 0 -1.763203 0.383651 2.000259 35 1 0 -0.133375 -2.135631 -1.652287 36 1 0 -1.793946 -2.674870 -1.328517 37 1 0 -0.424960 -3.511925 -0.571089 38 1 0 -0.984558 1.224238 -1.279162 39 1 0 -2.686341 0.080420 -2.518311 40 1 0 -5.988809 -1.266197 0.920324 41 1 0 -5.089219 -0.205182 -3.151709 42 1 0 -3.685178 2.035978 2.223793 43 1 0 3.094480 -1.210527 3.240057 44 1 0 -2.900060 4.327742 -1.166291 45 1 0 5.137002 -1.019505 2.240729 46 1 0 3.056230 -0.054289 -1.394927 47 1 0 7.263715 -0.320186 1.221959 48 1 0 5.202738 0.640994 -2.436266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998378 3.466340 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686937 3.058255 4.819704 7 N 5.870446 4.594909 6.344749 2.787847 1.350815 8 N 7.094322 4.641353 5.845247 4.734813 2.188177 9 N 9.345411 12.815762 15.676608 9.420775 11.088889 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814175 12 C 3.593848 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254454 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393722 4.115377 2.358400 4.140010 4.558644 21 C 5.883539 3.513150 5.730099 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078319 5.079522 6.601698 25 C 7.016890 5.123130 6.190616 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453747 7.751403 27 C 4.966721 8.026102 10.984004 4.781695 6.661493 28 C 6.077430 9.993779 13.481186 7.369585 8.772062 29 C 6.285472 9.386903 12.191234 5.952824 7.821742 30 C 6.759673 10.293574 13.391767 7.157072 8.805773 31 C 8.184271 11.679866 14.638365 8.381186 10.045600 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242725 3.883171 7.410620 2.565365 2.075257 34 H 3.292184 2.292312 6.380722 3.357084 2.058581 35 H 4.400364 4.960456 6.932774 2.532555 5.180698 36 H 4.822494 3.921080 5.457000 3.124468 5.120378 37 H 3.893417 4.634325 7.088420 3.854440 5.911095 38 H 5.145713 4.566169 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370552 42 H 5.779753 3.089598 5.748989 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074022 6.612442 44 H 7.958827 6.123914 6.627224 4.579149 3.128667 45 H 4.435732 8.713094 12.650817 6.959608 8.008262 46 H 4.892905 7.391549 10.046687 3.844921 5.982838 47 H 6.781245 10.861347 14.483855 8.413127 9.690665 48 H 7.109329 9.854695 12.291999 6.109298 8.119323 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705916 12.821537 0.000000 10 C 3.190633 2.945205 4.382876 10.306586 0.000000 11 C 2.483552 4.439155 5.825466 10.024958 1.556565 12 C 3.570200 2.419505 3.596732 10.381862 1.549781 13 C 4.631069 3.311403 4.125343 11.732346 1.531776 14 C 3.005331 5.364983 6.865021 10.069399 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500760 4.151336 4.295948 12.857698 2.570216 17 C 5.440477 3.593331 4.419228 12.084297 2.544848 18 C 1.375787 5.981896 7.792349 6.859242 4.381872 19 C 6.831899 5.041403 4.743088 14.145602 3.860762 20 C 6.782830 4.580415 4.854481 13.433751 3.839953 21 C 6.063975 2.199276 1.324018 12.357153 3.507060 22 C 2.314894 6.420811 7.942127 7.768187 4.752870 23 C 7.360570 5.196235 4.986553 14.383585 4.326882 24 C 2.448881 6.707896 8.676393 5.391770 5.483909 25 C 6.430238 1.323550 1.353589 11.829821 4.039280 26 C 3.734633 7.908870 9.797712 4.832220 6.781080 27 C 2.827772 6.492948 8.628797 4.832619 5.528856 28 C 4.870017 8.770228 10.740960 3.509772 7.875784 29 C 4.211878 7.512624 9.682198 3.509991 6.822322 30 C 5.063325 8.595659 10.690721 2.592111 7.896363 31 C 6.457772 9.729991 11.842421 1.163507 9.212524 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997225 2.717273 4.209217 9.414377 2.165401 34 H 4.020359 3.298785 3.917583 11.044444 2.202767 35 H 2.764024 5.292033 7.051116 9.268229 2.818814 36 H 4.039422 5.459979 6.747357 11.021169 2.763028 37 H 3.252522 6.374582 7.829927 10.138483 3.497047 38 H 3.751704 1.945939 4.034375 9.612805 1.929712 39 H 5.198541 3.498036 4.753679 11.357115 2.708862 40 H 7.576366 5.866060 5.271754 15.004215 4.724331 41 H 7.518578 5.170314 5.458698 13.820470 4.711520 42 H 6.401221 3.227051 2.154068 12.969361 3.907833 43 H 3.358744 7.255681 8.681541 7.738356 5.766000 44 H 7.142047 2.102564 2.149592 12.017224 4.873372 45 H 4.093715 8.330642 10.071059 5.636206 7.081817 46 H 2.451908 5.724611 7.913643 5.653692 4.736414 47 H 5.836860 9.731911 11.644294 3.490803 8.861388 48 H 4.845711 7.640565 9.859535 3.491151 7.146735 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560168 3.635875 1.395881 3.610503 4.890129 18 C 3.665094 4.402280 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074035 5.063091 2.795241 5.183845 6.521674 24 C 4.924325 5.525294 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678338 8.287732 6.582855 4.722097 27 C 5.200118 5.759649 6.970127 5.365719 4.115426 28 C 7.343973 7.804668 9.381880 7.655477 5.970183 29 C 6.561704 7.031612 8.235465 6.632382 5.500953 30 C 7.521939 7.961406 9.361824 7.679715 6.298334 31 C 8.895120 9.283986 10.655551 8.982841 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075417 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705322 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710864 6.238008 5.567077 43 H 4.949706 5.363118 7.152790 5.830721 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339609 6.865958 8.569703 6.883037 4.849194 46 H 4.546129 5.144303 6.109908 4.615905 3.708379 47 H 8.285433 8.716951 10.374167 8.627441 6.868295 48 H 7.026934 7.458830 8.474960 6.967889 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751354 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091336 6.838646 4.145975 4.710843 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709288 1.467750 9.231645 9.085136 25 C 4.601331 4.081842 7.278761 5.196784 4.729751 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052215 7.459981 2.478453 9.349473 8.834828 28 C 10.292108 10.056604 3.777494 11.648705 11.439539 29 C 9.368403 8.618606 3.758438 10.645420 9.979151 30 C 10.413024 9.855468 4.267171 11.730549 11.230191 31 C 11.752564 11.064293 5.695749 13.053176 12.426114 32 H 2.755113 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610847 5.446874 5.718831 34 H 2.909498 4.161986 4.710926 4.189728 5.156946 35 H 4.552308 3.809456 4.074758 5.574074 4.968762 36 H 3.364314 2.985232 5.339778 4.150928 3.836321 37 H 4.554220 4.615817 4.323929 5.523074 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591609 7.107778 3.979091 5.090572 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482119 4.606842 7.994551 5.956904 5.141094 45 H 9.245344 9.484009 2.740933 10.617537 10.833431 46 H 7.273095 6.486965 2.665758 8.524209 7.850016 47 H 11.233635 11.093891 4.655401 12.600033 12.476180 48 H 9.695552 8.687897 4.628098 10.914041 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857932 2.536433 9.744887 0.000000 25 C 2.089669 7.649415 5.229558 7.998837 0.000000 26 C 8.954560 3.030228 11.058678 1.403573 9.168604 27 C 7.979786 3.768084 9.669154 1.403586 7.765813 28 C 10.001067 4.411828 12.147704 2.425106 10.003203 29 C 9.135296 4.951212 10.891635 2.425923 8.729819 30 C 10.085404 5.212707 12.075194 2.799659 9.806331 31 C 11.320491 6.617608 13.334539 4.228263 10.891848 32 H 4.797424 4.233918 4.856191 5.688927 5.924342 33 H 3.247619 3.774732 6.101612 4.628411 3.889822 34 H 2.645932 4.495236 5.140691 5.978548 4.132535 35 H 6.304373 4.871088 5.720393 4.863596 6.451913 36 H 5.961850 5.803232 4.323604 6.375080 6.415182 37 H 6.875981 4.698002 5.949084 5.370870 7.496779 38 H 3.671570 5.579671 5.076559 5.535318 3.129970 39 H 4.555894 7.206188 3.375134 7.309503 4.105555 40 H 4.635721 8.529857 2.164046 9.964686 5.930753 41 H 5.521443 9.389664 2.146654 9.745894 5.205957 42 H 1.080770 6.920714 4.803146 8.245155 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443061 44 H 3.134987 8.478676 5.778037 8.577858 1.081206 45 H 9.134338 2.739036 11.322260 2.164496 9.572910 46 H 7.321212 4.028627 8.747725 2.148060 6.997952 47 H 10.884314 5.077076 13.148076 3.409861 10.945909 48 H 9.437066 5.892746 11.026521 3.411013 8.802540 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729720 4.906738 6.823000 6.145790 7.004458 34 H 7.021972 6.424150 8.241428 7.736857 8.559427 35 H 6.186995 4.660423 7.124839 5.841011 6.979146 36 H 7.660831 6.340001 8.715107 7.573965 8.679950 37 H 6.510585 5.574498 7.607196 6.818779 7.744345 38 H 6.873971 5.161452 7.720614 6.237172 7.446343 39 H 8.703659 6.880740 9.574880 7.945427 9.240759 40 H 11.149288 10.189558 12.374641 11.513540 12.544626 41 H 11.132862 9.363529 12.047628 10.425978 11.728993 42 H 9.277105 8.527531 10.405608 9.741039 10.619107 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750290 8.194460 10.476588 9.039922 10.153710 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319157 3.301868 0.000000 34 H 9.922268 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742705 4.520646 1.775697 37 H 9.050305 2.484130 4.905696 4.855743 1.774315 38 H 8.611339 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621862 3.489773 40 H 13.894239 4.521065 6.126064 4.663046 6.454482 41 H 12.859139 5.806976 6.570259 6.160509 5.525875 42 H 11.902055 4.726169 3.641575 2.544433 6.711305 43 H 6.626889 5.172553 4.590399 5.260760 5.933793 44 H 11.144855 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842912 5.942500 7.045530 6.646667 46 H 4.597876 5.562344 4.407750 5.911515 3.817303 47 H 2.673531 8.957457 7.718435 9.087706 8.140889 48 H 2.673378 8.041153 6.631897 8.262767 6.066167 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131071 4.670167 2.395804 0.000000 40 H 4.963721 6.182558 6.006874 4.954179 0.000000 41 H 4.503578 6.272915 4.732644 2.501317 4.303077 42 H 6.195785 7.015670 4.496995 5.225843 4.232033 43 H 6.849297 5.675185 6.556674 8.260947 9.374988 44 H 7.091290 8.242620 3.648785 4.462442 6.722090 45 H 7.969804 6.712220 7.409285 9.222960 11.206604 46 H 5.513262 4.975202 4.239811 5.852970 9.414979 47 H 9.700035 8.515747 8.756418 10.637374 13.289669 48 H 7.821486 7.238550 6.321526 7.909396 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411257 4.166686 9.274850 0.000000 45 H 11.589526 9.336333 2.281893 10.236953 0.000000 46 H 8.334111 7.931641 4.777177 7.398099 4.298749 47 H 13.104854 11.244263 4.716773 11.428443 2.459645 48 H 10.351438 10.131988 6.331944 8.992235 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058260671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515611842 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001194 -0.000001711 -0.000001332 2 9 0.000000806 -0.000001160 0.000000986 3 9 -0.000000627 0.000000896 0.000002589 4 8 -0.000000535 0.000000747 0.000000546 5 7 0.000000439 -0.000000573 0.000002227 6 7 0.000000212 -0.000000170 -0.000001335 7 7 -0.000000155 0.000000226 0.000002607 8 7 0.000000329 -0.000000400 0.000003872 9 7 -0.000000744 0.000001165 -0.000003275 10 6 -0.000000000 0.000000040 0.000000551 11 6 0.000000140 -0.000000192 -0.000000590 12 6 0.000000481 -0.000000691 0.000001155 13 6 -0.000000183 0.000000270 0.000001115 14 6 -0.000000379 0.000000536 -0.000001241 15 6 0.000000404 -0.000000593 -0.000001095 16 6 0.000000188 -0.000000352 0.000001323 17 6 -0.000000824 0.000001106 0.000001381 18 6 0.000000514 -0.000000695 -0.000001774 19 6 0.000000095 -0.000000143 0.000001772 20 6 -0.000000964 0.000001322 0.000001953 21 6 0.000000537 -0.000000852 0.000003070 22 6 0.000001114 -0.000001516 -0.000001925 23 6 -0.000000509 0.000000700 0.000002079 24 6 0.000000191 -0.000000313 -0.000002126 25 6 -0.000000269 0.000000204 0.000003650 26 6 0.000000541 -0.000000769 -0.000002734 27 6 -0.000000345 0.000000541 -0.000001809 28 6 0.000000325 -0.000000404 -0.000002987 29 6 -0.000000656 0.000000917 -0.000002121 30 6 -0.000000285 0.000000452 -0.000002713 31 6 -0.000000629 0.000000812 -0.000002979 32 1 0.000000498 -0.000000711 -0.000000570 33 1 0.000000545 -0.000000780 0.000000858 34 1 0.000000901 -0.000001318 0.000001082 35 1 -0.000000714 0.000001052 -0.000001287 36 1 -0.000000579 0.000000828 -0.000000877 37 1 -0.000000228 0.000000353 -0.000002028 38 1 -0.000000573 0.000000803 0.000001263 39 1 -0.000001114 0.000001587 0.000001293 40 1 0.000000433 -0.000000638 0.000001916 41 1 -0.000001407 0.000001978 0.000002195 42 1 0.000000991 -0.000001475 0.000003017 43 1 0.000001469 -0.000002072 -0.000002144 44 1 -0.000000530 0.000000699 0.000004123 45 1 0.000001031 -0.000001420 -0.000002930 46 1 -0.000000603 0.000000897 -0.000001384 47 1 0.000000560 -0.000000755 -0.000003457 48 1 -0.000001085 0.000001575 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004123 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000014 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -3.55D-11 DEPred=-2.24D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00253 0.00336 0.00367 0.00619 Eigenvalues --- 0.00723 0.01029 0.01264 0.01409 0.01529 Eigenvalues --- 0.01816 0.01881 0.01910 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02170 Eigenvalues --- 0.02181 0.02197 0.02201 0.02205 0.02222 Eigenvalues --- 0.02238 0.02244 0.02255 0.02270 0.02437 Eigenvalues --- 0.02483 0.02512 0.02791 0.03452 0.04042 Eigenvalues --- 0.04904 0.05063 0.05271 0.05616 0.05637 Eigenvalues --- 0.05681 0.05857 0.06195 0.06687 0.06703 Eigenvalues --- 0.07889 0.08276 0.08506 0.09150 0.12734 Eigenvalues --- 0.13896 0.15360 0.15552 0.15946 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16052 0.16090 0.16216 0.16358 0.17101 Eigenvalues --- 0.17469 0.19552 0.20524 0.21761 0.22137 Eigenvalues --- 0.22585 0.22786 0.23037 0.23859 0.24019 Eigenvalues --- 0.24402 0.24651 0.24918 0.24984 0.25008 Eigenvalues --- 0.25282 0.25533 0.25850 0.26600 0.27435 Eigenvalues --- 0.28042 0.28726 0.29946 0.31487 0.32099 Eigenvalues --- 0.32944 0.33681 0.34241 0.34378 0.34452 Eigenvalues --- 0.34473 0.34630 0.34875 0.34974 0.35344 Eigenvalues --- 0.35344 0.35398 0.35436 0.35500 0.35544 Eigenvalues --- 0.35579 0.35891 0.35999 0.36103 0.36376 Eigenvalues --- 0.36839 0.40904 0.41617 0.42299 0.42356 Eigenvalues --- 0.42993 0.44603 0.44840 0.45387 0.46250 Eigenvalues --- 0.46526 0.46760 0.47176 0.47455 0.47622 Eigenvalues --- 0.48669 0.49484 0.49618 0.50133 0.52105 Eigenvalues --- 0.52696 0.53724 0.55200 0.56195 0.61116 Eigenvalues --- 0.64577 0.66622 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.35705058D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56622850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 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-3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.780258D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626970 2 9 0 -3.562398 -1.014985 1.752426 3 9 0 -6.953966 -0.905611 -1.479312 4 8 0 -0.769886 0.274414 -1.204642 5 7 0 -2.137339 1.986086 0.763336 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854314 2.696415 -0.350231 8 7 0 -3.725088 3.486005 0.631363 9 7 0 8.612470 0.930587 -1.744881 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873335 -1.583191 0.304560 12 6 0 -1.380403 0.793586 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889496 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934269 -0.801752 0.468437 17 6 0 -3.417886 -0.209613 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160036 20 6 0 -4.752578 -0.369373 -2.133830 21 6 0 -3.259337 2.458869 1.324971 22 6 0 2.411236 -1.234814 2.402463 23 6 0 -5.660630 -0.748167 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835238 3.584357 -0.383869 26 6 0 5.139128 -0.645867 1.221774 27 6 0 3.981902 -0.108026 -0.832009 28 6 0 6.341864 -0.258912 0.652605 29 6 0 5.179290 0.280092 -1.412957 30 6 0 6.366927 0.207648 -0.670665 31 6 0 7.604541 0.605925 -1.262779 32 1 0 -1.531697 -2.009323 1.068491 33 1 0 -0.329674 1.063315 1.196388 34 1 0 -1.763206 0.383651 2.000260 35 1 0 -0.133375 -2.135628 -1.652286 36 1 0 -1.793944 -2.674869 -1.328516 37 1 0 -0.424957 -3.511922 -0.571089 38 1 0 -0.984558 1.224241 -1.279159 39 1 0 -2.686340 0.080423 -2.518310 40 1 0 -5.988808 -1.266202 0.920322 41 1 0 -5.089218 -0.205181 -3.151710 42 1 0 -3.685184 2.035975 2.223792 43 1 0 3.094481 -1.210521 3.240057 44 1 0 -2.900064 4.327743 -1.166289 45 1 0 5.137003 -1.019506 2.240728 46 1 0 3.056231 -0.054288 -1.394927 47 1 0 7.263717 -0.320190 1.221957 48 1 0 5.202740 0.640991 -2.436267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998376 3.466341 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686937 3.058256 4.819707 7 N 5.870444 4.594911 6.344750 2.787847 1.350815 8 N 7.094321 4.641353 5.845245 4.734812 2.188177 9 N 9.345411 12.815764 15.676609 9.420776 11.088896 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751076 3.590311 18 C 2.536819 6.254456 9.944073 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513151 5.730097 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078319 5.079523 6.601702 25 C 7.016888 5.123131 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453748 7.751407 27 C 4.966720 8.026104 10.984004 4.781696 6.661497 28 C 6.077430 9.993781 13.481186 7.369586 8.772067 29 C 6.285472 9.386905 12.191234 5.952825 7.821748 30 C 6.759673 10.293576 13.391768 7.157073 8.805779 31 C 8.184271 11.679869 14.638365 8.381188 10.045607 32 H 2.797564 2.362249 6.091837 3.311034 4.052557 33 H 3.242722 3.883171 7.410620 2.565365 2.075257 34 H 3.292183 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932772 2.532555 5.180698 36 H 4.822495 3.921078 5.456999 3.124469 5.120378 37 H 3.893418 4.634324 7.088419 3.854440 5.911095 38 H 5.145711 4.566169 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331556 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370552 42 H 5.779753 3.089598 5.748986 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074020 6.612442 44 H 7.958825 6.123915 6.627224 4.579148 3.128667 45 H 4.435732 8.713095 12.650818 6.959608 8.008266 46 H 4.892905 7.391551 10.046687 3.844923 5.982842 47 H 6.781245 10.861349 14.483856 8.413128 9.690671 48 H 7.109329 9.854697 12.291999 6.109300 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705922 12.821546 0.000000 10 C 3.190634 2.945205 4.382875 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631070 3.311404 4.125342 11.732347 1.531776 14 C 3.005330 5.364983 6.865020 10.069397 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151337 4.295947 12.857699 2.570216 17 C 5.440477 3.593331 4.419225 12.084298 2.544849 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743087 14.145603 3.860762 20 C 6.782830 4.580416 4.854479 13.433751 3.839953 21 C 6.063977 2.199276 1.324018 12.357161 3.507060 22 C 2.314894 6.420810 7.942128 7.768187 4.752870 23 C 7.360570 5.196236 4.986551 14.383586 4.326882 24 C 2.448881 6.707899 8.676397 5.391769 5.483910 25 C 6.430240 1.323550 1.353589 11.829829 4.039280 26 C 3.734633 7.908873 9.797718 4.832220 6.781081 27 C 2.827772 6.492952 8.628802 4.832619 5.528857 28 C 4.870017 8.770232 10.740967 3.509772 7.875786 29 C 4.211878 7.512629 9.682204 3.509991 6.822324 30 C 5.063325 8.595664 10.690728 2.592111 7.896364 31 C 6.457772 9.729997 11.842429 1.163507 9.212526 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997228 2.717273 4.209218 9.414383 2.165401 34 H 4.020363 3.298785 3.917583 11.044450 2.202767 35 H 2.764023 5.292033 7.051114 9.268227 2.818814 36 H 4.039422 5.459979 6.747356 11.021167 2.763028 37 H 3.252520 6.374582 7.829926 10.138479 3.497047 38 H 3.751705 1.945939 4.034374 9.612808 1.929712 39 H 5.198541 3.498035 4.753676 11.357115 2.708862 40 H 7.576366 5.866061 5.271754 15.004216 4.724331 41 H 7.518578 5.170314 5.458695 13.820470 4.711520 42 H 6.401224 3.227051 2.154068 12.969369 3.907832 43 H 3.358744 7.255680 8.681541 7.738356 5.765999 44 H 7.142048 2.102564 2.149592 12.017232 4.873371 45 H 4.093715 8.330645 10.071064 5.636206 7.081818 46 H 2.451908 5.724615 7.913648 5.653692 4.736416 47 H 5.836860 9.731915 11.644301 3.490803 8.861390 48 H 4.845711 7.640571 9.859542 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560168 3.635875 1.395881 3.610503 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401644 5.991365 5.400267 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063091 2.795241 5.183844 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153825 6.678342 8.287733 6.582854 4.722097 27 C 5.200118 5.759654 6.970129 5.365718 4.115426 28 C 7.343973 7.804673 9.381881 7.655475 5.970183 29 C 6.561704 7.031617 8.235466 6.632380 5.500953 30 C 7.521939 7.961411 9.361825 7.679713 6.298334 31 C 8.895120 9.283991 10.655552 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906707 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623023 5.705321 3.426524 5.378740 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567078 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339609 6.865961 8.569704 6.883035 4.849193 46 H 4.546129 5.144307 6.109909 4.615904 3.708379 47 H 8.285433 8.716955 10.374168 8.627439 6.868295 48 H 7.026934 7.458835 8.474962 6.967887 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091334 6.838649 4.145974 4.710841 22 C 6.647814 7.242812 1.373359 8.010553 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467749 9.231646 9.085136 25 C 4.601331 4.081840 7.278763 5.196784 4.729750 26 C 9.105951 9.076192 2.508231 10.472749 10.449036 27 C 8.052216 7.459982 2.478453 9.349474 8.834828 28 C 10.292109 10.056605 3.777494 11.648707 11.439539 29 C 9.368404 8.618606 3.758438 10.645421 9.979151 30 C 10.413025 9.855469 4.267171 11.730550 11.230191 31 C 11.752566 11.064294 5.695749 13.053177 12.426114 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610850 5.446874 5.718831 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809455 4.074758 5.574072 4.968760 36 H 3.364312 2.985233 5.339777 4.150926 3.836321 37 H 4.554219 4.615818 4.323928 5.523073 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591606 7.107782 3.979089 5.090569 43 H 7.566525 8.278674 2.219612 8.920998 9.547906 44 H 5.482119 4.606841 7.994552 5.956905 5.141093 45 H 9.245345 9.484009 2.740933 10.617538 10.833431 46 H 7.273096 6.486966 2.665758 8.524210 7.850016 47 H 11.233637 11.093892 4.655401 12.600034 12.476180 48 H 9.695553 8.687898 4.628097 10.914042 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857937 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229558 7.998841 0.000000 26 C 8.954566 3.030228 11.058679 1.403573 9.168609 27 C 7.979791 3.768084 9.669154 1.403586 7.765817 28 C 10.001073 4.411828 12.147705 2.425106 10.003209 29 C 9.135303 4.951212 10.891635 2.425923 8.729825 30 C 10.085411 5.212706 12.075194 2.799659 9.806337 31 C 11.320499 6.617608 13.334539 4.228263 10.891855 32 H 4.797423 4.233919 4.856191 5.688927 5.924342 33 H 3.247619 3.774732 6.101612 4.628415 3.889822 34 H 2.645932 4.495238 5.140691 5.978552 4.132535 35 H 6.304372 4.871088 5.720391 4.863595 6.451912 36 H 5.961848 5.803232 4.323603 6.375079 6.415182 37 H 6.875980 4.698003 5.949083 5.370868 7.496778 38 H 3.671569 5.579669 5.076559 5.535320 3.129969 39 H 4.555891 7.206187 3.375134 7.309503 4.105553 40 H 4.635721 8.529858 2.164046 9.964687 5.930754 41 H 5.521440 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920717 4.803143 8.245160 3.149570 43 H 7.583072 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778037 8.577861 1.081206 45 H 9.134343 2.739037 11.322261 2.164496 9.572914 46 H 7.321216 4.028626 8.747725 2.148060 6.997956 47 H 10.884321 5.077076 13.148077 3.409861 10.945915 48 H 9.437073 5.892746 11.026521 3.411013 8.802546 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729724 4.906743 6.823005 6.145796 7.004464 34 H 7.021977 6.424155 8.241433 7.736862 8.559433 35 H 6.186994 4.660421 7.124837 5.841009 6.979144 36 H 7.660830 6.340000 8.715106 7.573963 8.679948 37 H 6.510582 5.574495 7.607192 6.818776 7.744341 38 H 6.873973 5.161454 7.720617 6.237175 7.446346 39 H 8.703659 6.880740 9.574880 7.945427 9.240759 40 H 11.149289 10.189559 12.374643 11.513542 12.544627 41 H 11.132862 9.363529 12.047628 10.425978 11.728993 42 H 9.277111 8.527536 10.405615 9.741046 10.619115 43 H 2.927949 4.311002 4.259808 5.312147 5.292812 44 H 9.750294 8.194464 10.476593 9.039927 10.153715 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319163 3.301867 0.000000 34 H 9.922274 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287974 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905697 4.855743 1.774315 38 H 8.611342 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489772 40 H 13.894241 4.521065 6.126064 4.663046 6.454481 41 H 12.859139 5.806977 6.570259 6.160509 5.525874 42 H 11.902064 4.726168 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590398 5.260761 5.933793 44 H 11.144862 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842911 5.942503 7.045534 6.646666 46 H 4.597876 5.562345 4.407755 5.911519 3.817302 47 H 2.673530 8.957457 7.718441 9.087711 8.140888 48 H 2.673378 8.041153 6.631904 8.262772 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963719 6.182557 6.006874 4.954179 0.000000 41 H 4.503579 6.272915 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496994 5.225840 4.232031 43 H 6.849298 5.675186 6.556672 8.260946 9.374989 44 H 7.091290 8.242619 3.648784 4.462440 6.722091 45 H 7.969803 6.712217 7.409286 9.222960 11.206605 46 H 5.513261 4.975200 4.239814 5.852970 9.414980 47 H 9.700034 8.515743 8.756420 10.637374 13.289671 48 H 7.821485 7.238547 6.321530 7.909396 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411256 4.166685 9.274849 0.000000 45 H 11.589525 9.336339 2.281894 10.236956 0.000000 46 H 8.334110 7.931646 4.777177 7.398102 4.298749 47 H 13.104854 11.244271 4.716773 11.428448 2.459645 48 H 10.351438 10.131995 6.331944 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057639993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514991116 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001203 -0.000001686 -0.000001382 2 9 0.000000812 -0.000001154 0.000001005 3 9 -0.000000622 0.000000903 0.000002597 4 8 -0.000000566 0.000000725 0.000000526 5 7 0.000000448 -0.000000494 0.000002155 6 7 0.000000187 -0.000000135 -0.000001364 7 7 -0.000000241 0.000000154 0.000002616 8 7 0.000000255 -0.000000347 0.000003877 9 7 -0.000000797 0.000001159 -0.000003249 10 6 0.000000026 0.000000037 0.000000597 11 6 0.000000165 -0.000000188 -0.000000598 12 6 0.000000460 -0.000000671 0.000001170 13 6 -0.000000139 0.000000270 0.000001084 14 6 -0.000000374 0.000000536 -0.000001241 15 6 0.000000343 -0.000000647 -0.000001052 16 6 0.000000173 -0.000000362 0.000001338 17 6 -0.000000847 0.000001103 0.000001356 18 6 0.000000582 -0.000000679 -0.000001736 19 6 0.000000056 -0.000000132 0.000001743 20 6 -0.000000977 0.000001310 0.000001975 21 6 0.000000600 -0.000000924 0.000003130 22 6 0.000001113 -0.000001552 -0.000001913 23 6 -0.000000484 0.000000707 0.000002069 24 6 0.000000195 -0.000000307 -0.000002133 25 6 -0.000000142 0.000000177 0.000003647 26 6 0.000000475 -0.000000776 -0.000002723 27 6 -0.000000371 0.000000504 -0.000001765 28 6 0.000000304 -0.000000443 -0.000002826 29 6 -0.000000787 0.000000911 -0.000002203 30 6 -0.000000355 0.000000440 -0.000002691 31 6 -0.000000352 0.000000895 -0.000003112 32 1 0.000000502 -0.000000710 -0.000000569 33 1 0.000000531 -0.000000785 0.000000857 34 1 0.000000906 -0.000001315 0.000001072 35 1 -0.000000718 0.000001047 -0.000001285 36 1 -0.000000580 0.000000830 -0.000000878 37 1 -0.000000230 0.000000353 -0.000002029 38 1 -0.000000563 0.000000819 0.000001255 39 1 -0.000001109 0.000001579 0.000001297 40 1 0.000000440 -0.000000633 0.000001922 41 1 -0.000001401 0.000001976 0.000002198 42 1 0.000000983 -0.000001463 0.000003031 43 1 0.000001465 -0.000002075 -0.000002153 44 1 -0.000000544 0.000000718 0.000004104 45 1 0.000001041 -0.000001410 -0.000002946 46 1 -0.000000592 0.000000893 -0.000001395 47 1 0.000000594 -0.000000743 -0.000003448 48 1 -0.000001068 0.000001581 -0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000032 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 Trust test= 0.00D+00 RLast= 8.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00266 0.00350 0.00380 0.00623 Eigenvalues --- 0.00718 0.01026 0.01271 0.01405 0.01531 Eigenvalues --- 0.01823 0.01878 0.01916 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02168 0.02171 0.02171 Eigenvalues --- 0.02181 0.02197 0.02201 0.02205 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02270 0.02423 Eigenvalues --- 0.02479 0.02511 0.02790 0.03451 0.04029 Eigenvalues --- 0.04900 0.05013 0.05280 0.05623 0.05636 Eigenvalues --- 0.05680 0.05847 0.06206 0.06694 0.06726 Eigenvalues --- 0.07880 0.08288 0.08502 0.09158 0.12720 Eigenvalues --- 0.14265 0.15285 0.15464 0.15944 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16051 0.16090 0.16205 0.16352 0.17050 Eigenvalues --- 0.17525 0.19457 0.20535 0.21662 0.22106 Eigenvalues --- 0.22565 0.22777 0.23137 0.23897 0.24007 Eigenvalues --- 0.24422 0.24625 0.24922 0.24990 0.25012 Eigenvalues --- 0.25282 0.25504 0.25870 0.26632 0.27414 Eigenvalues --- 0.28042 0.28735 0.29949 0.31549 0.32073 Eigenvalues --- 0.32965 0.33688 0.34234 0.34451 0.34459 Eigenvalues --- 0.34514 0.34627 0.34880 0.35039 0.35343 Eigenvalues --- 0.35345 0.35403 0.35441 0.35507 0.35550 Eigenvalues --- 0.35586 0.35892 0.35994 0.36124 0.36358 Eigenvalues --- 0.36830 0.41151 0.41668 0.42294 0.42368 Eigenvalues --- 0.43008 0.44603 0.44862 0.45355 0.46245 Eigenvalues --- 0.46526 0.46804 0.47269 0.47477 0.47658 Eigenvalues --- 0.48758 0.49452 0.49648 0.50448 0.52142 Eigenvalues --- 0.52561 0.53699 0.55134 0.56210 0.61274 Eigenvalues --- 0.64367 0.66663 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.43924561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44159699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 -0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 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D11 1.06779 0.00000 0.00000 0.00000 0.00000 1.06779 D12 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D13 1.94645 0.00000 0.00000 0.00000 0.00000 1.94646 D14 -2.25698 0.00000 0.00000 0.00000 0.00000 -2.25698 D15 -0.18900 0.00000 0.00000 0.00000 0.00000 -0.18900 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99360 -0.00000 0.00000 -0.00000 -0.00000 -2.99360 D19 0.15651 -0.00000 0.00000 -0.00000 -0.00000 0.15651 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 -0.00000 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1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07416 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17549 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87958 D64 -1.25060 0.00000 0.00000 0.00001 0.00001 -1.25059 D65 -2.23747 -0.00000 0.00000 0.00000 0.00000 -2.23746 D66 0.91555 0.00000 0.00000 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D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96708 -0.00000 0.00000 -0.00003 -0.00003 -2.96711 D90 0.17659 -0.00000 0.00000 -0.00003 -0.00003 0.17656 D91 0.18921 -0.00000 0.00000 -0.00003 -0.00003 0.18918 D92 -2.95030 -0.00000 0.00000 -0.00003 -0.00003 -2.95033 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02266 0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D116 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.844832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761135 -1.634636 2.626961 2 9 0 -3.562393 -1.014979 1.752429 3 9 0 -6.953974 -0.905592 -1.479295 4 8 0 -0.769888 0.274403 -1.204652 5 7 0 -2.137324 1.986082 0.763332 6 7 0 1.555952 -1.069007 0.257760 7 7 0 -1.854303 2.696408 -0.350237 8 7 0 -3.725064 3.486011 0.631369 9 7 0 8.612461 0.930619 -1.744866 10 6 0 -1.497531 -0.216586 -0.102441 11 6 0 -0.873338 -1.583201 0.304551 12 6 0 -1.380392 0.793579 1.067032 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802359 -2.536720 -0.889507 15 6 0 0.488934 -1.406955 0.914049 16 6 0 -3.934269 -0.801747 0.468441 17 6 0 -3.417891 -0.209614 -1.772297 18 6 0 2.655407 -0.964881 1.078215 19 6 0 -5.274558 -0.971995 0.160047 20 6 0 -4.752586 -0.369367 -2.133823 21 6 0 -3.259315 2.458873 1.324975 22 6 0 2.411231 -1.234834 2.402458 23 6 0 -5.660636 -0.748155 -1.155006 24 6 0 3.942447 -0.572232 0.492005 25 6 0 -2.835220 3.584356 -0.383869 26 6 0 5.139118 -0.645839 1.221786 27 6 0 3.981901 -0.108049 -0.832015 28 6 0 6.341853 -0.258875 0.652621 29 6 0 5.179288 0.280077 -1.412961 30 6 0 6.366920 0.207663 -0.670657 31 6 0 7.604533 0.605949 -1.262768 32 1 0 -1.531702 -2.009333 1.068481 33 1 0 -0.329661 1.063303 1.196375 34 1 0 -1.763192 0.383645 2.000254 35 1 0 -0.133377 -2.135637 -1.652295 36 1 0 -1.793949 -2.674871 -1.328529 37 1 0 -0.424967 -3.511932 -0.571102 38 1 0 -0.984556 1.224231 -1.279169 39 1 0 -2.686347 0.080417 -2.518313 40 1 0 -5.988808 -1.266184 0.920335 41 1 0 -5.089229 -0.205176 -3.151702 42 1 0 -3.685158 2.035981 2.223799 43 1 0 3.094475 -1.210547 3.240053 44 1 0 -2.900047 4.327742 -1.166290 45 1 0 5.136990 -1.019459 2.240747 46 1 0 3.056234 -0.054333 -1.394941 47 1 0 7.263702 -0.320130 1.221981 48 1 0 5.202741 0.640960 -2.436276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454400 0.000000 3 F 8.770163 4.686025 0.000000 4 O 4.546397 4.266723 6.301645 0.000000 5 N 4.998378 3.466339 6.049072 2.944943 0.000000 6 N 2.562184 5.332393 8.686938 3.058257 4.819695 7 N 5.870449 4.594907 6.344748 2.787846 1.350814 8 N 7.094322 4.641352 5.845249 4.734814 2.188177 9 N 9.345412 12.815752 15.676610 9.420771 11.088865 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106485 6.373021 2.395640 3.814174 12 C 3.593848 2.915781 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112579 6.391462 2.828919 4.996973 15 C 1.749285 4.155692 7.834305 2.983370 4.293326 16 C 5.234475 1.353656 3.594868 3.737733 3.329859 17 C 6.232851 3.618451 3.615814 2.751075 3.590314 18 C 2.536819 6.254447 9.944072 4.298832 5.637163 19 C 6.553958 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558645 21 C 5.883537 3.513150 5.730101 4.167513 1.340835 22 C 1.712618 6.012907 10.143149 5.040691 5.809508 23 C 7.505217 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622816 11.078319 5.079522 6.601682 25 C 7.016891 5.123128 6.190616 3.986862 2.087489 26 C 4.703081 8.725488 12.393796 6.453743 7.751374 27 C 4.966721 8.026098 10.984007 4.781698 6.661489 28 C 6.077430 9.993766 13.481184 7.369580 8.772031 29 C 6.285473 9.386898 12.191237 5.952825 7.821734 30 C 6.759673 10.293564 13.391768 7.157069 8.805752 31 C 8.184272 11.679857 14.638366 8.381183 10.045577 32 H 2.797563 2.362251 6.091834 3.311034 4.052559 33 H 3.242729 3.883170 7.410619 2.565365 2.075257 34 H 3.292180 2.292311 6.380722 3.357084 2.058581 35 H 4.400363 4.960461 6.932783 2.532553 5.180698 36 H 4.822494 3.921089 5.457007 3.124463 5.120379 37 H 3.893415 4.634330 7.088424 3.854438 5.911095 38 H 5.145718 4.566168 6.341147 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834342 40 H 6.972092 2.577397 2.611474 5.841756 5.043394 41 H 8.346441 5.199761 2.600923 4.762111 5.370554 42 H 5.779749 3.089599 5.748993 4.832829 2.128672 43 H 2.449532 6.823867 11.105700 6.074026 6.612436 44 H 7.958829 6.123912 6.627223 4.579149 3.128667 45 H 4.435731 8.713079 12.650814 6.959603 8.008226 46 H 4.892907 7.391549 10.046692 3.844930 5.982849 47 H 6.781244 10.861332 14.483852 8.413121 9.690628 48 H 7.109330 9.854692 12.292003 6.109301 8.119322 6 7 8 9 10 6 N 0.000000 7 N 5.116429 0.000000 8 N 6.984047 2.255388 0.000000 9 N 7.602850 10.705893 12.821507 0.000000 10 C 3.190630 2.945204 4.382877 10.306579 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570191 2.419505 3.596732 10.381843 1.549781 13 C 4.631068 3.311402 4.125345 11.732342 1.531776 14 C 3.005334 5.364981 6.865024 10.069405 2.546714 15 C 1.297479 4.891499 6.463652 8.861477 2.529085 16 C 5.500758 4.151335 4.295949 12.857692 2.570216 17 C 5.440478 3.593331 4.419232 12.084298 2.544849 18 C 1.375787 5.981889 7.792337 6.859242 4.381870 19 C 6.831898 5.041401 4.743089 14.145598 3.860762 20 C 6.782832 4.580415 4.854485 13.433753 3.839953 21 C 6.063966 2.199277 1.324018 12.357125 3.507062 22 C 2.314894 6.420808 7.942119 7.768188 4.752869 23 C 7.360570 5.196234 4.986555 14.383585 4.326882 24 C 2.448881 6.707883 8.676376 5.391770 5.483904 25 C 6.430231 1.323550 1.353589 11.829795 4.039280 26 C 3.734635 7.908843 9.797678 4.832221 6.781072 27 C 2.827770 6.492947 8.628794 4.832619 5.528855 28 C 4.870018 8.770199 10.740924 3.509772 7.875776 29 C 4.211876 7.512619 9.682190 3.509992 6.822320 30 C 5.063325 8.595640 10.690697 2.592111 7.896357 31 C 6.457772 9.729969 11.842394 1.163507 9.212518 32 H 3.327925 4.925528 5.933018 10.929880 2.141533 33 H 2.997213 2.717273 4.209217 9.414354 2.165401 34 H 4.020349 3.298785 3.917584 11.044423 2.202767 35 H 2.764026 5.292032 7.051118 9.268235 2.818815 36 H 4.039424 5.459976 6.747360 11.021174 2.763027 37 H 3.252527 6.374580 7.829929 10.138496 3.497047 38 H 3.751702 1.945939 4.034376 9.612794 1.929712 39 H 5.198544 3.498037 4.753683 11.357118 2.708862 40 H 7.576364 5.866057 5.271754 15.004210 4.724331 41 H 7.518581 5.170314 5.458702 13.820475 4.711520 42 H 6.401211 3.227051 2.154068 12.969332 3.907834 43 H 3.358744 7.255679 8.681532 7.738358 5.765999 44 H 7.142041 2.102564 2.149592 12.017198 4.873371 45 H 4.093718 8.330609 10.071016 5.636206 7.081808 46 H 2.451903 5.724627 7.913658 5.653692 4.736418 47 H 5.836862 9.731875 11.644248 3.490803 8.861378 48 H 4.845708 7.640568 9.859537 3.491152 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891389 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829231 4.486598 17 C 3.560168 3.635876 1.395881 3.610505 4.890130 18 C 3.665094 4.402270 5.860724 4.277704 2.217202 19 C 4.445807 4.370859 2.449836 4.852885 5.828855 20 C 4.740003 4.792662 2.440234 4.674401 6.151393 21 C 4.803386 2.523904 3.401648 5.991369 5.400264 22 C 3.912923 4.502691 6.153997 4.781119 2.437255 23 C 5.074036 5.063091 2.795242 5.183850 6.521673 24 C 4.924325 5.525279 6.981921 5.317986 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135779 26 C 6.153827 6.678314 8.287726 6.582867 4.722098 27 C 5.200116 5.759644 6.970128 5.365715 4.115425 28 C 7.343975 7.804644 9.381874 7.655489 5.970184 29 C 6.561702 7.031604 8.235465 6.632379 5.500952 30 C 7.521939 7.961389 9.361821 7.679720 6.298334 31 C 8.895120 9.283967 10.655547 8.982847 7.708571 32 H 1.094815 2.806993 2.638070 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187423 2.617629 34 H 2.745130 1.088800 2.861438 4.219295 3.075412 35 H 2.163787 4.186895 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687242 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728876 39 H 3.744755 3.881858 2.131041 3.612731 4.906709 40 H 5.162144 5.049915 3.426957 5.638177 6.479275 41 H 5.623022 5.705322 3.426524 5.378743 7.006462 42 H 4.968736 2.862450 3.710868 6.238012 5.567073 43 H 4.949705 5.363112 7.152787 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183156 6.978521 45 H 6.339614 6.865929 8.569696 6.883055 4.849197 46 H 4.546124 5.144309 6.109912 4.615891 3.708376 47 H 8.285436 8.716922 10.374160 8.627457 6.868297 48 H 7.026931 7.458827 8.474962 6.967882 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385810 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091340 6.838634 4.145976 4.710847 22 C 6.647808 7.242812 1.373359 8.010546 8.523330 23 C 2.370400 2.387672 8.613409 1.388713 1.387846 24 C 7.880094 7.709289 1.467749 9.231641 9.085138 25 C 4.601330 4.081844 7.278753 5.196783 4.729752 26 C 9.105942 9.076191 2.508231 10.472742 10.449036 27 C 8.052214 7.459985 2.478453 9.349473 8.834832 28 C 10.292100 10.056603 3.777494 11.648699 11.439539 29 C 9.368401 8.618609 3.758438 10.645419 9.979155 30 C 10.413018 9.855469 4.267171 11.730545 11.230193 31 C 11.752559 11.064294 5.695749 13.053172 12.426116 32 H 2.755111 3.855738 4.315420 3.988771 4.828905 33 H 4.123287 4.468837 3.610834 5.446873 5.718831 34 H 2.909498 4.161986 4.710913 4.189728 5.156946 35 H 4.552314 3.809462 4.074760 5.574082 4.968769 36 H 3.364322 2.985232 5.339780 4.150938 3.836323 37 H 4.554224 4.615818 4.323936 5.523078 5.571902 38 H 3.982403 2.867091 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523956 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846461 2.167060 8.857129 3.404414 1.084604 42 H 3.346048 4.591614 7.107764 3.979094 5.090577 43 H 7.566518 8.278674 2.219612 8.920990 9.547905 44 H 5.482118 4.606844 7.994544 5.956903 5.141095 45 H 9.245334 9.484006 2.740933 10.617529 10.833430 46 H 7.273097 6.486972 2.665757 8.524212 7.850023 47 H 11.233625 11.093889 4.655401 12.600025 12.476178 48 H 9.695552 8.687902 4.628098 10.914042 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711865 8.834447 0.000000 24 C 7.857914 2.536434 9.744886 0.000000 25 C 2.089669 7.649410 5.229558 7.998823 0.000000 26 C 8.954527 3.030226 11.058675 1.403573 9.168574 27 C 7.979781 3.768086 9.669157 1.403586 7.765812 28 C 10.001032 4.411827 12.147702 2.425106 10.003171 29 C 9.135287 4.951214 10.891637 2.425923 8.729813 30 C 10.085380 5.212707 12.075194 2.799659 9.806309 31 C 11.320465 6.617609 13.334539 4.228264 10.891824 32 H 4.797426 4.233918 4.856188 5.688927 5.924343 33 H 3.247618 3.774727 6.101612 4.628393 3.889821 34 H 2.645932 4.495226 5.140692 5.978532 4.132535 35 H 6.304375 4.871088 5.720402 4.863600 6.451913 36 H 5.961854 5.803233 4.323611 6.375083 6.415182 37 H 6.875983 4.698005 5.949087 5.370879 7.496779 38 H 3.671570 5.579673 5.076559 5.535314 3.129970 39 H 4.555898 7.206190 3.375134 7.309506 4.105558 40 H 4.635722 8.529849 2.164046 9.964681 5.930751 41 H 5.521447 9.389664 2.146654 9.745897 5.205959 42 H 1.080771 6.920702 4.803151 8.245135 3.149570 43 H 7.583061 1.081193 9.807259 2.945890 8.443056 44 H 3.134987 8.478673 5.778037 8.577845 1.081206 45 H 9.134296 2.739033 11.322256 2.164496 9.572872 46 H 7.321223 4.028629 8.747730 2.148060 6.997969 47 H 10.884271 5.077075 13.148072 3.409862 10.945867 48 H 9.437065 5.892748 11.026525 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134051 8.076504 7.512412 8.386174 33 H 5.729691 4.906731 6.822971 6.145779 7.004437 34 H 7.021947 6.424143 8.241402 7.736847 8.559408 35 H 6.187006 4.660417 7.124849 5.841007 6.979150 36 H 7.660842 6.339997 8.715118 7.573961 8.679954 37 H 6.510605 5.574494 7.607216 6.818778 7.744355 38 H 6.873959 5.161455 7.720601 6.237171 7.446335 39 H 8.703660 6.880745 9.574881 7.945432 9.240762 40 H 11.149280 10.189557 12.374634 11.513539 12.544621 41 H 11.132864 9.363535 12.047630 10.425984 11.728998 42 H 9.277071 8.527524 10.405572 9.741028 10.619082 43 H 2.927945 4.311006 4.259807 5.312151 5.292814 44 H 9.750261 8.194461 10.476555 9.039917 10.153688 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319134 3.301871 0.000000 34 H 9.922248 2.578397 1.778530 0.000000 35 H 8.218472 3.061681 4.287968 4.726965 0.000000 36 H 9.954877 2.501474 4.742703 4.520649 1.775697 37 H 9.050316 2.484129 4.905694 4.855743 1.774315 38 H 8.611329 4.033207 2.565756 3.473827 3.486035 39 H 10.380501 4.308752 4.507654 4.621863 3.489776 40 H 13.894235 4.521063 6.126064 4.663045 6.454491 41 H 12.859144 5.806972 6.570259 6.160510 5.525882 42 H 11.902028 4.726172 3.641574 2.544433 6.711308 43 H 6.626891 5.172552 4.590394 5.260749 5.933793 44 H 11.144831 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842917 5.942465 7.045499 6.646684 46 H 4.597876 5.562340 4.407757 5.911518 3.817286 47 H 2.673531 8.957461 7.718401 9.087675 8.140904 48 H 2.673379 8.041150 6.631893 8.262762 6.066158 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982531 4.821384 0.000000 39 H 3.131066 4.670165 2.395806 0.000000 40 H 4.963732 6.182564 6.006874 4.954179 0.000000 41 H 4.503579 6.272916 4.732645 2.501317 4.303076 42 H 6.195792 7.015673 4.496996 5.225848 4.232035 43 H 6.849298 5.675187 6.556676 8.260949 9.374979 44 H 7.091288 8.242619 3.648784 4.462444 6.722087 45 H 7.969821 6.712249 7.409270 9.222960 11.206594 46 H 5.513248 4.975185 4.239825 5.852979 9.414982 47 H 9.700050 8.515773 8.756401 10.637374 13.289660 48 H 7.821478 7.238542 6.321530 7.909403 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990844 0.000000 43 H 10.432561 7.585258 0.000000 44 H 5.411259 4.166686 9.274848 0.000000 45 H 11.589527 9.336290 2.281884 10.236915 0.000000 46 H 8.334118 7.931650 4.777182 7.398118 4.298749 47 H 13.104856 11.244218 4.716770 11.428401 2.459644 48 H 10.351446 10.131986 6.331949 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3062362175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2519713428 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001735 -0.000001327 2 9 0.000000769 -0.000001161 0.000000909 3 9 -0.000000774 0.000000876 0.000002540 4 8 -0.000000466 0.000000745 0.000000546 5 7 0.000000029 -0.000000515 0.000002503 6 7 0.000000031 -0.000000220 -0.000001361 7 7 -0.000000006 0.000000272 0.000002539 8 7 0.000000382 -0.000000619 0.000004074 9 7 -0.000000847 0.000001109 -0.000003234 10 6 -0.000000152 0.000000026 0.000000572 11 6 0.000000161 -0.000000289 -0.000000636 12 6 0.000000575 -0.000000759 0.000001133 13 6 -0.000000314 0.000000269 0.000001041 14 6 -0.000000391 0.000000567 -0.000001219 15 6 0.000000597 -0.000000447 -0.000001139 16 6 0.000000337 -0.000000292 0.000001239 17 6 -0.000000632 0.000001103 0.000001620 18 6 0.000000292 -0.000000729 -0.000001921 19 6 0.000000124 -0.000000163 0.000001841 20 6 -0.000000927 0.000001346 0.000001854 21 6 0.000000636 -0.000000859 0.000002992 22 6 0.000001067 -0.000001511 -0.000001679 23 6 -0.000000466 0.000000680 0.000002190 24 6 0.000000337 -0.000000308 -0.000002089 25 6 -0.000000320 0.000000318 0.000003511 26 6 0.000000712 -0.000000731 -0.000002684 27 6 -0.000000370 0.000000569 -0.000001923 28 6 0.000000267 -0.000000348 -0.000003197 29 6 -0.000000402 0.000000942 -0.000002036 30 6 -0.000000268 0.000000439 -0.000002712 31 6 -0.000000693 0.000000816 -0.000002943 32 1 0.000000520 -0.000000710 -0.000000550 33 1 0.000000573 -0.000000776 0.000000873 34 1 0.000000899 -0.000001291 0.000001033 35 1 -0.000000734 0.000001039 -0.000001265 36 1 -0.000000559 0.000000826 -0.000000878 37 1 -0.000000229 0.000000339 -0.000002039 38 1 -0.000000603 0.000000794 0.000001260 39 1 -0.000001149 0.000001589 0.000001291 40 1 0.000000427 -0.000000643 0.000001912 41 1 -0.000001426 0.000001980 0.000002166 42 1 0.000001045 -0.000001418 0.000002883 43 1 0.000001501 -0.000002084 -0.000002124 44 1 -0.000000533 0.000000730 0.000004094 45 1 0.000001010 -0.000001447 -0.000002939 46 1 -0.000000660 0.000000899 -0.000001387 47 1 0.000000532 -0.000000775 -0.000003457 48 1 -0.000001114 0.000001559 -0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= 2.14D-11 DEPred=-4.84D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00239 0.00334 0.00372 0.00639 Eigenvalues --- 0.00719 0.01031 0.01282 0.01426 0.01530 Eigenvalues --- 0.01818 0.01882 0.01916 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02170 0.02171 Eigenvalues --- 0.02181 0.02197 0.02202 0.02205 0.02223 Eigenvalues --- 0.02238 0.02244 0.02256 0.02269 0.02456 Eigenvalues --- 0.02483 0.02512 0.02786 0.03450 0.04042 Eigenvalues --- 0.04895 0.05088 0.05284 0.05623 0.05641 Eigenvalues --- 0.05681 0.05860 0.06214 0.06695 0.06711 Eigenvalues --- 0.07897 0.08294 0.08501 0.09154 0.12754 Eigenvalues --- 0.14281 0.15325 0.15519 0.15941 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16055 0.16093 0.16193 0.16362 0.17099 Eigenvalues --- 0.17505 0.19463 0.20530 0.21756 0.22117 Eigenvalues --- 0.22594 0.22777 0.23173 0.23918 0.24018 Eigenvalues --- 0.24437 0.24620 0.24916 0.24988 0.25007 Eigenvalues --- 0.25285 0.25484 0.25866 0.26644 0.27362 Eigenvalues --- 0.28033 0.28752 0.29973 0.31572 0.32090 Eigenvalues --- 0.32968 0.33677 0.34226 0.34451 0.34457 Eigenvalues --- 0.34514 0.34630 0.34883 0.35080 0.35342 Eigenvalues --- 0.35346 0.35405 0.35445 0.35508 0.35554 Eigenvalues --- 0.35589 0.35891 0.36006 0.36132 0.36368 Eigenvalues --- 0.36800 0.41023 0.41647 0.42317 0.42577 Eigenvalues --- 0.43015 0.44621 0.44989 0.45429 0.46229 Eigenvalues --- 0.46539 0.46805 0.47325 0.47504 0.47654 Eigenvalues --- 0.48788 0.49546 0.49631 0.50324 0.52230 Eigenvalues --- 0.52803 0.53739 0.55253 0.56224 0.61241 Eigenvalues --- 0.64228 0.66770 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.65045278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47573244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00595 D9 0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 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D102 0.02265 -0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.962765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634596 2.626973 2 9 0 -3.562401 -1.014990 1.752423 3 9 0 -6.953961 -0.905618 -1.479324 4 8 0 -0.769886 0.274425 -1.204635 5 7 0 -2.137350 1.986087 0.763344 6 7 0 1.555958 -1.068995 0.257764 7 7 0 -1.854325 2.696421 -0.350219 8 7 0 -3.725106 3.485997 0.631371 9 7 0 8.612478 0.930560 -1.744890 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583186 0.304561 12 6 0 -1.380409 0.793589 1.067046 13 6 0 -2.971690 -0.418611 -0.466269 14 6 0 -0.802350 -2.536704 -0.889496 15 6 0 0.488939 -1.406931 0.914058 16 6 0 -3.934270 -0.801755 0.468433 17 6 0 -3.417882 -0.209608 -1.772299 18 6 0 2.655413 -0.964864 1.078218 19 6 0 -5.274556 -0.972014 0.160029 20 6 0 -4.752573 -0.369371 -2.133834 21 6 0 -3.259352 2.458862 1.324977 22 6 0 2.411237 -1.234800 2.402465 23 6 0 -5.660627 -0.748171 -1.155026 24 6 0 3.942456 -0.572230 0.492003 25 6 0 -2.835253 3.584357 -0.383859 26 6 0 5.139130 -0.645861 1.221775 27 6 0 3.981908 -0.108037 -0.832014 28 6 0 6.341868 -0.258913 0.652604 29 6 0 5.179297 0.280074 -1.412965 30 6 0 6.366933 0.207636 -0.670670 31 6 0 7.604548 0.605905 -1.262787 32 1 0 -1.531694 -2.009320 1.068492 33 1 0 -0.329682 1.063322 1.196397 34 1 0 -1.763212 0.383650 2.000265 35 1 0 -0.133372 -2.135617 -1.652286 36 1 0 -1.793940 -2.674862 -1.328516 37 1 0 -0.424950 -3.511914 -0.571092 38 1 0 -0.984561 1.224251 -1.279151 39 1 0 -2.686336 0.080432 -2.518309 40 1 0 -5.988808 -1.266212 0.920312 41 1 0 -5.089211 -0.205178 -3.151715 42 1 0 -3.685200 2.035962 2.223794 43 1 0 3.094482 -1.210505 3.240059 44 1 0 -2.900080 4.327745 -1.166277 45 1 0 5.137004 -1.019492 2.240732 46 1 0 3.056238 -0.054303 -1.394934 47 1 0 7.263720 -0.320188 1.221957 48 1 0 5.202749 0.640965 -2.436278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266722 6.301646 0.000000 5 N 4.998370 3.466340 6.049071 2.944943 0.000000 6 N 2.562184 5.332402 8.686937 3.058257 4.819715 7 N 5.870437 4.594910 6.344750 2.787848 1.350815 8 N 7.094315 4.641348 5.845239 4.734812 2.188177 9 N 9.345411 12.815773 15.676610 9.420783 11.088921 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373020 2.395640 3.814175 12 C 3.593840 2.915782 6.358913 2.408901 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391452 2.828923 4.996973 15 C 1.749286 4.155698 7.834306 2.983364 4.293330 16 C 5.234481 1.353656 3.594869 3.737732 3.329859 17 C 6.232849 3.618451 3.615815 2.751075 3.590310 18 C 2.536819 6.254460 9.944074 4.298829 5.637183 19 C 6.553965 2.338598 2.347826 4.869083 4.353896 20 C 7.393721 4.115377 2.358401 4.140010 4.558642 21 C 5.883532 3.513146 5.730092 4.167511 1.340834 22 C 1.712618 6.012921 10.143154 5.040682 5.809516 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078320 5.079524 6.601715 25 C 7.016881 5.123128 6.190612 3.986862 2.087489 26 C 4.703081 8.725508 12.393799 6.453748 7.751418 27 C 4.966721 8.026112 10.984005 4.781701 6.661519 28 C 6.077430 9.993787 13.481187 7.369588 8.772082 29 C 6.285472 9.386914 12.191235 5.952832 7.821772 30 C 6.759673 10.293584 13.391769 7.157078 8.805800 31 C 8.184272 11.679877 14.638367 8.381194 10.045630 32 H 2.797565 2.362250 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410620 2.565364 2.075258 34 H 3.292178 2.292313 6.380723 3.357084 2.058581 35 H 4.400367 4.960452 6.932766 2.532556 5.180699 36 H 4.822498 3.921073 5.456994 3.124472 5.120377 37 H 3.893424 4.634322 7.088416 3.854441 5.911095 38 H 5.145705 4.566168 6.341147 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834339 40 H 6.972102 2.577397 2.611474 5.841756 5.043394 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779748 3.089592 5.748980 4.832825 2.128672 43 H 2.449532 6.823882 11.105707 6.074015 6.612441 44 H 7.958818 6.123912 6.627220 4.579149 3.128667 45 H 4.435732 8.713100 12.650819 6.959606 8.008271 46 H 4.892906 7.391559 10.046688 3.844931 5.982868 47 H 6.781245 10.861355 14.483857 8.413129 9.690683 48 H 7.109329 9.854706 12.292000 6.109309 8.119358 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984066 2.255388 0.000000 9 N 7.602850 10.705948 12.821578 0.000000 10 C 3.190637 2.945206 4.382874 10.306596 0.000000 11 C 2.483552 4.439157 5.825464 10.024957 1.556565 12 C 3.570211 2.419505 3.596732 10.381886 1.549781 13 C 4.631071 3.311403 4.125337 11.732352 1.531776 14 C 3.005327 5.364985 6.865018 10.069390 2.546714 15 C 1.297479 4.891501 6.463655 8.861477 2.529085 16 C 5.500763 4.151337 4.295942 12.857706 2.570216 17 C 5.440477 3.593331 4.419221 12.084300 2.544848 18 C 1.375787 5.981904 7.792360 6.859242 4.381875 19 C 6.831901 5.041403 4.743081 14.145608 3.860762 20 C 6.782829 4.580415 4.854473 13.433752 3.839953 21 C 6.063986 2.199277 1.324018 12.357190 3.507058 22 C 2.314894 6.420809 7.942129 7.768187 4.752869 23 C 7.360570 5.196235 4.986545 14.383588 4.326882 24 C 2.448881 6.707912 8.676413 5.391770 5.483914 25 C 6.430249 1.323550 1.353589 11.829860 4.039279 26 C 3.734633 7.908883 9.797731 4.832220 6.781084 27 C 2.827772 6.492975 8.628827 4.832619 5.528865 28 C 4.870017 8.770246 10.740986 3.509771 7.875790 29 C 4.211878 7.512656 9.682234 3.509991 6.822332 30 C 5.063325 8.595686 10.690754 2.592111 7.896371 31 C 6.457772 9.730021 11.842459 1.163507 9.212533 32 H 3.327924 4.925528 5.933013 10.929878 2.141533 33 H 2.997239 2.717272 4.209218 9.414405 2.165401 34 H 4.020370 3.298785 3.917583 11.044467 2.202767 35 H 2.764020 5.292036 7.051112 9.268220 2.818814 36 H 4.039419 5.459981 6.747351 11.021160 2.763029 37 H 3.252514 6.374583 7.829924 10.138466 3.497048 38 H 3.751709 1.945941 4.034374 9.612821 1.929711 39 H 5.198540 3.498036 4.753672 11.357116 2.708862 40 H 7.576368 5.866060 5.271748 15.004222 4.724331 41 H 7.518577 5.170314 5.458689 13.820468 4.711520 42 H 6.401232 3.227051 2.154068 12.969397 3.907829 43 H 3.358744 7.255677 8.681542 7.738357 5.765998 44 H 7.142057 2.102564 2.149592 12.017265 4.873371 45 H 4.093715 8.330649 10.071071 5.636205 7.081819 46 H 2.451908 5.724642 7.913676 5.653692 4.736425 47 H 5.836860 9.731927 11.644318 3.490803 8.861393 48 H 4.845711 7.640603 9.859578 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829222 4.486602 17 C 3.560168 3.635874 1.395881 3.610502 4.890128 18 C 3.665094 4.402289 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740003 4.792661 2.440234 4.674395 6.151392 21 C 4.803383 2.523903 3.401640 5.991362 5.400268 22 C 3.912923 4.502698 6.153999 4.781119 2.437255 23 C 5.074035 5.063091 2.795242 5.183841 6.521674 24 C 4.924325 5.525308 6.981927 5.317977 3.577937 25 C 5.570148 3.465557 4.006140 6.469602 6.135781 26 C 6.153825 6.678350 8.287735 6.582852 4.722097 27 C 5.200118 5.759671 6.970133 5.365711 4.115426 28 C 7.343973 7.804684 9.381884 7.655472 5.970183 29 C 6.561704 7.031636 8.235471 6.632372 5.500953 30 C 7.521939 7.961427 9.361830 7.679707 6.298334 31 C 8.895120 9.284008 10.655557 8.982832 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187427 2.617634 34 H 2.745130 1.088800 2.861439 4.219294 3.075421 35 H 2.163787 4.186898 3.522896 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704652 4.008166 1.093091 2.733462 38 H 3.225246 2.418017 2.703415 3.785473 3.728872 39 H 3.744756 3.881856 2.131042 3.612732 4.906706 40 H 5.162143 5.049916 3.426957 5.638165 6.479279 41 H 5.623023 5.705321 3.426524 5.378738 7.006460 42 H 4.968731 2.862450 3.710858 6.238002 5.567078 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798232 7.183157 6.978522 45 H 6.339609 6.865965 8.569704 6.883036 4.849194 46 H 4.546129 5.144327 6.109914 4.615894 3.708379 47 H 8.285433 8.716965 10.374171 8.627437 6.868295 48 H 7.026934 7.458857 8.474968 6.967878 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438139 4.091330 6.838658 4.145969 4.710836 22 C 6.647816 7.242810 1.373359 8.010555 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880104 7.709289 1.467750 9.231649 9.085136 25 C 4.601328 4.081838 7.278771 5.196781 4.729746 26 C 9.105955 9.076192 2.508231 10.472752 10.449036 27 C 8.052222 7.459983 2.478453 9.349478 8.834828 28 C 10.292113 10.056605 3.777494 11.648710 11.439539 29 C 9.368410 8.618608 3.758438 10.645425 9.979152 30 C 10.413031 9.855470 4.267171 11.730554 11.230192 31 C 11.752572 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468835 3.610858 5.446874 5.718830 34 H 2.909499 4.161986 4.710936 4.189729 5.156946 35 H 4.552303 3.809451 4.074756 5.574068 4.968755 36 H 3.364308 2.985232 5.339776 4.150921 3.836318 37 H 4.554217 4.615817 4.323924 5.523070 5.571899 38 H 3.982402 2.867089 4.857863 5.029798 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346038 4.591602 7.107790 3.979082 5.090564 43 H 7.566527 8.278672 2.219612 8.921001 9.547906 44 H 5.482116 4.606839 7.994559 5.956901 5.141090 45 H 9.245348 9.484008 2.740933 10.617540 10.833431 46 H 7.273102 6.486968 2.665757 8.524214 7.850017 47 H 11.233640 11.093891 4.655401 12.600037 12.476179 48 H 9.695560 8.687901 4.628098 10.914047 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857952 2.536433 9.744889 0.000000 25 C 2.089669 7.649414 5.229554 7.998855 0.000000 26 C 8.954578 3.030228 11.058680 1.403573 9.168620 27 C 7.979814 3.768084 9.669156 1.403586 7.765842 28 C 10.001091 4.411828 12.147706 2.425106 10.003226 29 C 9.135330 4.951212 10.891638 2.425923 8.729855 30 C 10.085435 5.212707 12.075196 2.799659 9.806362 31 C 11.320526 6.617609 13.334542 4.228263 10.891884 32 H 4.797420 4.233919 4.856194 5.688926 5.924341 33 H 3.247620 3.774732 6.101612 4.628429 3.889822 34 H 2.645931 4.495239 5.140692 5.978562 4.132535 35 H 6.304370 4.871089 5.720386 4.863592 6.451912 36 H 5.961844 5.803233 4.323599 6.375076 6.415181 37 H 6.875978 4.698004 5.949081 5.370861 7.496778 38 H 3.671569 5.579666 5.076558 5.535325 3.129970 39 H 4.555889 7.206185 3.375134 7.309502 4.105551 40 H 4.635715 8.529861 2.164046 9.964691 5.930750 41 H 5.521436 9.389662 2.146654 9.745892 5.205951 42 H 1.080770 6.920720 4.803138 8.245175 3.149570 43 H 7.583074 1.081193 9.807265 2.945890 8.443059 44 H 3.134987 8.478674 5.778034 8.577875 1.081206 45 H 9.134350 2.739036 11.322262 2.164496 9.572919 46 H 7.321242 4.028627 8.747727 2.148060 6.997984 47 H 10.884337 5.077077 13.148078 3.409861 10.945929 48 H 9.437104 5.892746 11.026524 3.411013 8.802582 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810463 6.134053 8.076501 7.512413 8.386172 33 H 5.729734 4.906765 6.823019 6.145819 7.004483 34 H 7.021985 6.424171 8.241444 7.736879 8.559448 35 H 6.186993 4.660414 7.124834 5.841001 6.979138 36 H 7.660828 6.339994 8.715103 7.573956 8.679943 37 H 6.510577 5.574483 7.607186 6.818762 7.744330 38 H 6.873976 5.161467 7.720623 6.237189 7.446357 39 H 8.703657 6.880740 9.574879 7.945428 9.240759 40 H 11.149293 10.189563 12.374647 11.513547 12.544632 41 H 11.132860 9.363528 12.047626 10.425976 11.728991 42 H 9.277124 8.527558 10.405633 9.741072 10.619138 43 H 2.927949 4.311002 4.259809 5.312148 5.292813 44 H 9.750306 8.194490 10.476610 9.039958 10.153741 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319184 3.301867 0.000000 34 H 9.922290 2.578393 1.778530 0.000000 35 H 8.218458 3.061681 4.287976 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050288 2.484130 4.905698 4.855743 1.774315 38 H 8.611354 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308759 4.507652 4.621862 3.489769 40 H 13.894246 4.521066 6.126065 4.663047 6.454476 41 H 12.859138 5.806979 6.570258 6.160510 5.525868 42 H 11.902090 4.726164 3.641577 2.544433 6.711301 43 H 6.626890 5.172553 4.590397 5.260762 5.933794 44 H 11.144892 6.857483 4.779711 5.184143 7.047406 45 H 4.583158 6.842911 5.942508 7.045539 6.646667 46 H 4.597876 5.562344 4.407780 5.911538 3.817290 47 H 2.673530 8.957456 7.718452 9.087720 8.140886 48 H 2.673378 8.041153 6.631930 8.262792 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131074 4.670168 2.395803 0.000000 40 H 4.963713 6.182554 6.006873 4.954179 0.000000 41 H 4.503577 6.272914 4.732643 2.501317 4.303077 42 H 6.195776 7.015664 4.496994 5.225837 4.232024 43 H 6.849298 5.675187 6.556667 8.260942 9.374993 44 H 7.091289 8.242619 3.648785 4.462438 6.722087 45 H 7.969803 6.712217 7.409286 9.222958 11.206609 46 H 5.513254 4.975184 4.239830 5.852971 9.414985 47 H 9.700031 8.515738 8.756425 10.637373 13.289675 48 H 7.821477 7.238530 6.321548 7.909398 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585277 0.000000 44 H 5.411253 4.166686 9.274847 0.000000 45 H 11.589524 9.336347 2.281893 10.236961 0.000000 46 H 8.334109 7.931670 4.777178 7.398132 4.298749 47 H 13.104852 11.244287 4.716773 11.428463 2.459644 48 H 10.351437 10.132025 6.331945 8.992279 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055467515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512818493 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2910 1149. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001148 -0.000001640 -0.000001453 2 9 0.000000808 -0.000001162 0.000001025 3 9 -0.000000587 0.000000902 0.000002610 4 8 -0.000000549 0.000000759 0.000000451 5 7 0.000000528 -0.000000572 0.000002160 6 7 0.000000176 -0.000000101 -0.000001305 7 7 -0.000000250 0.000000160 0.000002502 8 7 0.000000207 -0.000000332 0.000003825 9 7 -0.000000700 0.000001196 -0.000003298 10 6 0.000000072 -0.000000024 0.000000647 11 6 0.000000114 -0.000000049 -0.000000589 12 6 0.000000494 -0.000000684 0.000001200 13 6 -0.000000107 0.000000294 0.000001057 14 6 -0.000000358 0.000000500 -0.000001254 15 6 0.000000394 -0.000000783 -0.000001018 16 6 0.000000100 -0.000000412 0.000001450 17 6 -0.000000936 0.000001099 0.000001249 18 6 0.000000539 -0.000000690 -0.000001743 19 6 0.000000054 -0.000000135 0.000001738 20 6 -0.000001012 0.000001304 0.000002010 21 6 0.000000606 -0.000000884 0.000003133 22 6 0.000001153 -0.000001614 -0.000001889 23 6 -0.000000457 0.000000745 0.000001988 24 6 0.000000256 -0.000000296 -0.000002108 25 6 -0.000000123 0.000000185 0.000003747 26 6 0.000000592 -0.000000779 -0.000002694 27 6 -0.000000364 0.000000572 -0.000001932 28 6 0.000000266 -0.000000410 -0.000002951 29 6 -0.000000600 0.000000873 -0.000002074 30 6 -0.000000170 0.000000537 -0.000002836 31 6 -0.000000810 0.000000734 -0.000002894 32 1 0.000000483 -0.000000701 -0.000000572 33 1 0.000000500 -0.000000761 0.000000857 34 1 0.000000890 -0.000001350 0.000001085 35 1 -0.000000709 0.000001059 -0.000001287 36 1 -0.000000586 0.000000830 -0.000000870 37 1 -0.000000232 0.000000374 -0.000002025 38 1 -0.000000538 0.000000822 0.000001268 39 1 -0.000001092 0.000001571 0.000001305 40 1 0.000000442 -0.000000634 0.000001929 41 1 -0.000001401 0.000001976 0.000002209 42 1 0.000000951 -0.000001459 0.000003063 43 1 0.000001487 -0.000002046 -0.000002165 44 1 -0.000000541 0.000000705 0.000004106 45 1 0.000001015 -0.000001393 -0.000002932 46 1 -0.000000593 0.000000880 -0.000001379 47 1 0.000000560 -0.000000739 -0.000003425 48 1 -0.000001117 0.000001571 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001413 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 0.000000043 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -2.27D-11 DEPred=-6.96D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00257 0.00360 0.00377 0.00625 Eigenvalues --- 0.00717 0.01030 0.01262 0.01430 0.01533 Eigenvalues --- 0.01825 0.01879 0.01922 0.02050 0.02060 Eigenvalues --- 0.02123 0.02129 0.02168 0.02170 0.02178 Eigenvalues --- 0.02186 0.02197 0.02202 0.02207 0.02223 Eigenvalues --- 0.02240 0.02244 0.02256 0.02270 0.02455 Eigenvalues --- 0.02484 0.02511 0.02792 0.03451 0.04035 Eigenvalues --- 0.04898 0.05057 0.05290 0.05622 0.05638 Eigenvalues --- 0.05680 0.05844 0.06217 0.06696 0.06719 Eigenvalues --- 0.07910 0.08307 0.08516 0.09161 0.12734 Eigenvalues --- 0.14266 0.15268 0.15506 0.15943 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16055 0.16096 0.16209 0.16356 0.17082 Eigenvalues --- 0.17541 0.19551 0.20515 0.21756 0.22109 Eigenvalues --- 0.22589 0.22761 0.23154 0.23901 0.24021 Eigenvalues --- 0.24421 0.24618 0.24928 0.24991 0.25010 Eigenvalues --- 0.25293 0.25498 0.25869 0.26660 0.27400 Eigenvalues --- 0.28059 0.28759 0.29986 0.31588 0.32105 Eigenvalues --- 0.32963 0.33670 0.34242 0.34451 0.34458 Eigenvalues --- 0.34524 0.34637 0.34885 0.35065 0.35342 Eigenvalues --- 0.35350 0.35410 0.35443 0.35499 0.35556 Eigenvalues --- 0.35582 0.35890 0.36015 0.36177 0.36379 Eigenvalues --- 0.36883 0.41029 0.41707 0.42314 0.42681 Eigenvalues --- 0.43054 0.44663 0.44890 0.45434 0.46208 Eigenvalues --- 0.46532 0.46779 0.47250 0.47472 0.47669 Eigenvalues --- 0.48755 0.49506 0.49612 0.50271 0.52171 Eigenvalues --- 0.52690 0.53718 0.55102 0.56238 0.61201 Eigenvalues --- 0.64081 0.66800 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.13587620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28910950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 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2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 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 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.341319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761135 -1.634618 2.626962 2 9 0 -3.562397 -1.014991 1.752422 3 9 0 -6.953967 -0.905593 -1.479315 4 8 0 -0.769886 0.274422 -1.204640 5 7 0 -2.137337 1.986080 0.763352 6 7 0 1.555956 -1.069006 0.257758 7 7 0 -1.854315 2.696416 -0.350211 8 7 0 -3.725089 3.485996 0.631391 9 7 0 8.612471 0.930580 -1.744882 10 6 0 -1.497531 -0.216579 -0.102435 11 6 0 -0.873335 -1.583195 0.304548 12 6 0 -1.380400 0.793578 1.067046 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802354 -2.536706 -0.889515 15 6 0 0.488936 -1.406948 0.914048 16 6 0 -3.934269 -0.801751 0.468433 17 6 0 -3.417886 -0.209601 -1.772298 18 6 0 2.655410 -0.964874 1.078214 19 6 0 -5.274557 -0.972003 0.160033 20 6 0 -4.752578 -0.369356 -2.133830 21 6 0 -3.259335 2.458857 1.324991 22 6 0 2.411231 -1.234818 2.402458 23 6 0 -5.660631 -0.748154 -1.155020 24 6 0 3.942452 -0.572232 0.492002 25 6 0 -2.835240 3.584356 -0.383842 26 6 0 5.139116 -0.645799 1.221797 27 6 0 3.981914 -0.108097 -0.832035 28 6 0 6.341853 -0.258845 0.652628 29 6 0 5.179302 0.280018 -1.412984 30 6 0 6.366928 0.207644 -0.670667 31 6 0 7.604542 0.605919 -1.262781 32 1 0 -1.531698 -2.009332 1.068476 33 1 0 -0.329671 1.063307 1.196393 34 1 0 -1.763200 0.383636 2.000264 35 1 0 -0.133374 -2.135617 -1.652302 36 1 0 -1.793944 -2.674858 -1.328537 37 1 0 -0.424958 -3.511919 -0.571115 38 1 0 -0.984558 1.224249 -1.279151 39 1 0 -2.686340 0.080438 -2.518310 40 1 0 -5.988809 -1.266199 0.920317 41 1 0 -5.089219 -0.205158 -3.151709 42 1 0 -3.685180 2.035956 2.223810 43 1 0 3.094474 -1.210528 3.240055 44 1 0 -2.900068 4.327747 -1.166258 45 1 0 5.136983 -1.019378 2.240773 46 1 0 3.056251 -0.054412 -1.394971 47 1 0 7.263697 -0.320067 1.222000 48 1 0 5.202761 0.640863 -2.436313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686025 0.000000 4 O 4.546386 4.266722 6.301646 0.000000 5 N 4.998364 3.466336 6.049070 2.944943 0.000000 6 N 2.562184 5.332399 8.686939 3.058258 4.819708 7 N 5.870434 4.594905 6.344745 2.787847 1.350814 8 N 7.094308 4.641343 5.845236 4.734812 2.188177 9 N 9.345413 12.815764 15.676608 9.420777 11.088900 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106485 6.373021 2.395640 3.814174 12 C 3.593835 2.915780 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112576 6.391458 2.828921 4.996973 15 C 1.749286 4.155696 7.834306 2.983366 4.293327 16 C 5.234475 1.353656 3.594868 3.737732 3.329857 17 C 6.232847 3.618451 3.615814 2.751076 3.590312 18 C 2.536819 6.254453 9.944073 4.298828 5.637170 19 C 6.553959 2.338598 2.347826 4.869083 4.353894 20 C 7.393718 4.115377 2.358400 4.140010 4.558643 21 C 5.883524 3.513142 5.730093 4.167511 1.340835 22 C 1.712617 6.012912 10.143149 5.040681 5.809503 23 C 7.505217 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622824 11.078319 5.079522 6.601698 25 C 7.016876 5.123122 6.190607 3.986862 2.087489 26 C 4.703081 8.725492 12.393795 6.453736 7.751370 27 C 4.966723 8.026114 10.984009 4.781710 6.661536 28 C 6.077430 9.993772 13.481182 7.369576 8.772035 29 C 6.285475 9.386914 12.191238 5.952838 7.821783 30 C 6.759674 10.293575 13.391768 7.157073 8.805780 31 C 8.184273 11.679868 14.638365 8.381188 10.045609 32 H 2.797566 2.362252 6.091837 3.311034 4.052557 33 H 3.242712 3.883170 7.410619 2.565363 2.075257 34 H 3.292168 2.292312 6.380724 3.357084 2.058581 35 H 4.400368 4.960458 6.932775 2.532555 5.180698 36 H 4.822499 3.921083 5.457002 3.124468 5.120377 37 H 3.893427 4.634328 7.088421 3.854440 5.911095 38 H 5.145705 4.566167 6.341146 0.976631 2.465989 39 H 6.426533 4.495174 4.501600 2.331556 3.834342 40 H 6.972096 2.577398 2.611474 5.841756 5.043391 41 H 8.346438 5.199761 2.600923 4.762112 5.370552 42 H 5.779737 3.089589 5.748984 4.832827 2.128672 43 H 2.449531 6.823871 11.105701 6.074015 6.612428 44 H 7.958814 6.123906 6.627213 4.579148 3.128667 45 H 4.435731 8.713078 12.650813 6.959590 8.008201 46 H 4.892908 7.391569 10.046695 3.844955 5.982919 47 H 6.781244 10.861334 14.483850 8.413112 9.690620 48 H 7.109332 9.854712 12.292005 6.109321 8.119390 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705929 12.821553 0.000000 10 C 3.190635 2.945204 4.382874 10.306588 0.000000 11 C 2.483552 4.439155 5.825464 10.024956 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631071 3.311400 4.125337 11.732347 1.531776 14 C 3.005329 5.364982 6.865018 10.069392 2.546714 15 C 1.297479 4.891500 6.463653 8.861476 2.529084 16 C 5.500762 4.151332 4.295939 12.857699 2.570216 17 C 5.440478 3.593330 4.419223 12.084298 2.544849 18 C 1.375787 5.981894 7.792346 6.859242 4.381871 19 C 6.831901 5.041398 4.743077 14.145603 3.860762 20 C 6.782831 4.580413 4.854475 13.433751 3.839953 21 C 6.063978 2.199277 1.324018 12.357166 3.507059 22 C 2.314893 6.420800 7.942115 7.768189 4.752865 23 C 7.360571 5.196231 4.986543 14.383586 4.326882 24 C 2.448881 6.707898 8.676395 5.391770 5.483909 25 C 6.430243 1.323549 1.353589 11.829837 4.039278 26 C 3.734637 7.908836 9.797676 4.832220 6.781070 27 C 2.827767 6.492997 8.628848 4.832619 5.528870 28 C 4.870020 8.770201 10.740931 3.509771 7.875776 29 C 4.211874 7.512672 9.682249 3.509991 6.822334 30 C 5.063325 8.595668 10.690732 2.592111 7.896364 31 C 6.457771 9.730002 11.842435 1.163507 9.212526 32 H 3.327925 4.925527 5.933013 10.929878 2.141533 33 H 2.997228 2.717272 4.209218 9.414384 2.165400 34 H 4.020360 3.298785 3.917583 11.044448 2.202768 35 H 2.764022 5.292033 7.051114 9.268222 2.818815 36 H 4.039421 5.459977 6.747353 11.021162 2.763028 37 H 3.252519 6.374581 7.829924 10.138474 3.497047 38 H 3.751708 1.945940 4.034375 9.612810 1.929712 39 H 5.198542 3.498036 4.753677 11.357115 2.708862 40 H 7.576368 5.866054 5.271742 15.004217 4.724331 41 H 7.518579 5.170312 5.458692 13.820469 4.711520 42 H 6.401223 3.227051 2.154068 12.969372 3.907831 43 H 3.358744 7.255669 8.681527 7.738362 5.765993 44 H 7.142052 2.102564 2.149592 12.017243 4.873370 45 H 4.093724 8.330581 10.070990 5.636204 7.081800 46 H 2.451897 5.724704 7.913735 5.653692 4.736441 47 H 5.836864 9.731864 11.644242 3.490802 8.861374 48 H 4.845705 7.640644 9.859619 3.491152 7.146754 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635876 1.395881 3.610503 4.890128 18 C 3.665094 4.402276 5.860725 4.277703 2.217202 19 C 4.445807 4.370859 2.449836 4.852880 5.828857 20 C 4.740003 4.792662 2.440234 4.674398 6.151393 21 C 4.803383 2.523903 3.401642 5.991364 5.400265 22 C 3.912923 4.502686 6.153995 4.781122 2.437255 23 C 5.074036 5.063091 2.795242 5.183847 6.521674 24 C 4.924326 5.525293 6.981923 5.317981 3.577938 25 C 5.570147 3.465556 4.006138 6.469601 6.135779 26 C 6.153830 6.678312 8.287724 6.582875 4.722100 27 C 5.200113 5.759682 6.970137 5.365693 4.115423 28 C 7.343977 7.804648 9.381874 7.655492 5.970185 29 C 6.561699 7.031642 8.235474 6.632357 5.500951 30 C 7.521938 7.961410 9.361825 7.679711 6.298334 31 C 8.895118 9.283991 10.655552 8.982835 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861440 4.219295 3.075415 35 H 2.163787 4.186897 3.522901 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744755 3.881858 2.131042 3.612730 4.906707 40 H 5.162144 5.049915 3.426957 5.638173 6.479277 41 H 5.623022 5.705322 3.426524 5.378740 7.006461 42 H 4.968731 2.862450 3.710861 6.238006 5.567074 43 H 4.949705 5.363106 7.152785 5.830725 3.498244 44 H 6.419514 4.448302 4.798229 7.183155 6.978521 45 H 6.339620 6.865911 8.569691 6.883075 4.849201 46 H 4.546118 5.144364 6.109927 4.615853 3.708372 47 H 8.285439 8.716917 10.374157 8.627466 6.868299 48 H 7.026926 7.458877 8.474975 6.967850 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751354 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438139 4.091334 6.838643 4.145968 4.710840 22 C 6.647810 7.242808 1.373359 8.010548 8.523327 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709288 1.467750 9.231645 9.085136 25 C 4.601324 4.081838 7.278759 5.196776 4.729745 26 C 9.105943 9.076186 2.508231 10.472743 10.449032 27 C 8.052225 7.459989 2.478453 9.349480 8.834833 28 C 10.292102 10.056599 3.777495 11.648701 11.439535 29 C 9.368412 8.618612 3.758438 10.645427 9.979156 30 C 10.413025 9.855469 4.267171 11.730550 11.230191 31 C 11.752566 11.064294 5.695749 13.053177 12.426114 32 H 2.755114 3.855741 4.315421 3.988774 4.828908 33 H 4.123287 4.468836 3.610843 5.446873 5.718830 34 H 2.909500 4.161988 4.710920 4.189730 5.156948 35 H 4.552309 3.809456 4.074760 5.574076 4.968762 36 H 3.364316 2.985231 5.339779 4.150931 3.836321 37 H 4.554222 4.615817 4.323932 5.523076 5.571901 38 H 3.982402 2.867090 4.857859 5.029798 4.179477 39 H 3.355029 1.084350 6.523952 3.870403 2.149297 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167059 8.857126 3.404414 1.084604 42 H 3.346039 4.591607 7.107774 3.979084 5.090569 43 H 7.566519 8.278669 2.219612 8.920992 9.547902 44 H 5.482111 4.606837 7.994550 5.956894 5.141086 45 H 9.245332 9.484001 2.740935 10.617528 10.833426 46 H 7.273112 6.486979 2.665757 8.524223 7.850026 47 H 11.233625 11.093883 4.655402 12.600024 12.476173 48 H 9.695566 8.687908 4.628098 10.914052 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852700 0.000000 23 C 4.711857 8.834447 0.000000 24 C 7.857933 2.536434 9.744887 0.000000 25 C 2.089669 7.649403 5.229550 7.998840 0.000000 26 C 8.954525 3.030225 11.058674 1.403573 9.168568 27 C 7.979831 3.768089 9.669160 1.403586 7.765866 28 C 10.001039 4.411827 12.147701 2.425106 10.003174 29 C 9.135341 4.951217 10.891640 2.425923 8.729872 30 C 10.085413 5.212709 12.075194 2.799659 9.806342 31 C 11.320502 6.617611 13.334539 4.228263 10.891862 32 H 4.797421 4.233919 4.856191 5.688927 5.924340 33 H 3.247620 3.774721 6.101612 4.628410 3.889821 34 H 2.645932 4.495223 5.140694 5.978545 4.132535 35 H 6.304372 4.871091 5.720395 4.863596 6.451912 36 H 5.961847 5.803235 4.323606 6.375079 6.415179 37 H 6.875979 4.698010 5.949085 5.370870 7.496777 38 H 3.671570 5.579663 5.076558 5.535318 3.129970 39 H 4.555894 7.206184 3.375134 7.309503 4.105553 40 H 4.635713 8.529854 2.164046 9.964687 5.930743 41 H 5.521440 9.389660 2.146654 9.745894 5.205951 42 H 1.080770 6.920701 4.803142 8.245154 3.149571 43 H 7.583056 1.081193 9.807259 2.945892 8.443047 44 H 3.134987 8.478665 5.778028 8.577861 1.081206 45 H 9.134273 2.739029 11.322255 2.164496 9.572843 46 H 7.321294 4.028633 8.747736 2.148060 6.998048 47 H 10.884266 5.077074 13.148070 3.409862 10.945857 48 H 9.437138 5.892752 11.026530 3.411013 8.802627 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810470 6.134049 8.076506 7.512409 8.386173 33 H 5.729687 4.906778 6.822975 6.145825 7.004463 34 H 7.021946 6.424177 8.241407 7.736882 8.559429 35 H 6.187015 4.660393 7.124853 5.840983 6.979140 36 H 7.660849 6.339977 8.715121 7.573941 8.679945 37 H 6.510615 5.574460 7.607219 6.818744 7.744339 38 H 6.873951 5.161482 7.720598 6.237199 7.446347 39 H 8.703653 6.880747 9.574875 7.945433 9.240759 40 H 11.149283 10.189566 12.374637 11.513548 12.544628 41 H 11.132859 9.363533 12.047625 10.425981 11.728993 42 H 9.277071 8.527572 10.405581 9.741080 10.619115 43 H 2.927943 4.311011 4.259807 5.312157 5.292817 44 H 9.750254 8.194516 10.476558 9.039978 10.153722 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319163 3.301870 0.000000 34 H 9.922271 2.578395 1.778530 0.000000 35 H 8.218460 3.061681 4.287972 4.726966 0.000000 36 H 9.954866 2.501473 4.742704 4.520648 1.775697 37 H 9.050296 2.484130 4.905696 4.855743 1.774315 38 H 8.611343 4.033207 2.565754 3.473828 3.486037 39 H 10.380498 4.308755 4.507653 4.621864 3.489771 40 H 13.894241 4.521066 6.126064 4.663048 6.454485 41 H 12.859139 5.806975 6.570258 6.160512 5.525875 42 H 11.902065 4.726165 3.641576 2.544433 6.711303 43 H 6.626894 5.172553 4.590386 5.260745 5.933796 44 H 11.144871 6.857481 4.779710 5.184143 7.047405 45 H 4.583157 6.842924 5.942442 7.045483 6.646705 46 H 4.597876 5.562334 4.407826 5.911567 3.817242 47 H 2.673530 8.957464 7.718395 9.087671 8.140914 48 H 2.673378 8.041145 6.631953 8.262808 6.066123 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131068 4.670165 2.395805 0.000000 40 H 4.963724 6.182561 6.006873 4.954179 0.000000 41 H 4.503578 6.272915 4.732644 2.501317 4.303076 42 H 6.195782 7.015666 4.496995 5.225843 4.232024 43 H 6.849301 5.675193 6.556665 8.260942 9.374983 44 H 7.091286 8.242617 3.648784 4.462439 6.722079 45 H 7.969840 6.712278 7.409250 9.222952 11.206596 46 H 5.513215 4.975129 4.239873 5.852984 9.414993 47 H 9.700059 8.515785 8.756391 10.637366 13.289661 48 H 7.821448 7.238493 6.321572 7.909406 11.838711 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432556 7.585256 0.000000 44 H 5.411250 4.166686 9.274838 0.000000 45 H 11.589522 9.336269 2.281874 10.236884 0.000000 46 H 8.334118 7.931715 4.777189 7.398200 4.298749 47 H 13.104849 11.244215 4.716767 11.428389 2.459643 48 H 10.351443 10.132054 6.331957 8.992329 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628214 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3062162851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2519513787 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3190 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3666 242. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001168 -0.000001762 -0.000001420 2 9 0.000000718 -0.000001163 0.000000866 3 9 -0.000000889 0.000000862 0.000002517 4 8 -0.000000464 0.000000688 0.000000392 5 7 -0.000000012 -0.000000561 0.000002525 6 7 0.000000186 -0.000000190 -0.000001333 7 7 -0.000000034 0.000000213 0.000002665 8 7 0.000000449 -0.000000419 0.000003907 9 7 -0.000000879 0.000001111 -0.000003227 10 6 -0.000000172 -0.000000056 0.000000770 11 6 0.000000195 -0.000000240 -0.000000694 12 6 0.000000630 -0.000000626 0.000001109 13 6 -0.000000302 0.000000267 0.000000875 14 6 -0.000000417 0.000000503 -0.000001189 15 6 0.000000487 -0.000000450 -0.000000951 16 6 0.000000362 -0.000000316 0.000001363 17 6 -0.000000613 0.000001105 0.000001646 18 6 0.000000334 -0.000000726 -0.000001885 19 6 0.000000061 -0.000000153 0.000001798 20 6 -0.000001018 0.000001317 0.000001879 21 6 0.000000888 -0.000001032 0.000002939 22 6 0.000001084 -0.000001493 -0.000001745 23 6 -0.000000241 0.000000717 0.000002202 24 6 0.000000234 -0.000000323 -0.000002144 25 6 -0.000000518 0.000000365 0.000003571 26 6 0.000000716 -0.000000726 -0.000002699 27 6 -0.000000406 0.000000558 -0.000001899 28 6 0.000000229 -0.000000425 -0.000003043 29 6 -0.000000562 0.000000934 -0.000002037 30 6 -0.000000312 0.000000432 -0.000002709 31 6 -0.000000449 0.000000889 -0.000003054 32 1 0.000000542 -0.000000709 -0.000000545 33 1 0.000000548 -0.000000766 0.000000893 34 1 0.000000871 -0.000001317 0.000000994 35 1 -0.000000713 0.000001065 -0.000001280 36 1 -0.000000559 0.000000824 -0.000000882 37 1 -0.000000231 0.000000344 -0.000002052 38 1 -0.000000600 0.000000837 0.000001274 39 1 -0.000001130 0.000001585 0.000001312 40 1 0.000000443 -0.000000646 0.000001935 41 1 -0.000001425 0.000001979 0.000002166 42 1 0.000000982 -0.000001396 0.000002920 43 1 0.000001518 -0.000002077 -0.000002155 44 1 -0.000000532 0.000000727 0.000004097 45 1 0.000001012 -0.000001470 -0.000002923 46 1 -0.000000623 0.000000917 -0.000001387 47 1 0.000000560 -0.000000782 -0.000003445 48 1 -0.000001116 0.000001584 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004097 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000056 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 1.64D-11 DEPred=-1.34D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00254 0.00336 0.00374 0.00631 Eigenvalues --- 0.00715 0.01031 0.01264 0.01456 0.01532 Eigenvalues --- 0.01822 0.01882 0.01923 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02170 0.02175 Eigenvalues --- 0.02184 0.02197 0.02202 0.02207 0.02223 Eigenvalues --- 0.02240 0.02244 0.02256 0.02270 0.02464 Eigenvalues --- 0.02494 0.02511 0.02788 0.03454 0.04037 Eigenvalues --- 0.04889 0.05067 0.05287 0.05618 0.05641 Eigenvalues --- 0.05681 0.05864 0.06227 0.06693 0.06715 Eigenvalues --- 0.07897 0.08321 0.08492 0.09150 0.12746 Eigenvalues --- 0.14177 0.15248 0.15449 0.15944 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16060 0.16099 0.16196 0.16355 0.17093 Eigenvalues --- 0.17506 0.19521 0.20532 0.21716 0.22112 Eigenvalues --- 0.22578 0.22763 0.23144 0.23923 0.24022 Eigenvalues --- 0.24406 0.24617 0.24926 0.24995 0.25009 Eigenvalues --- 0.25293 0.25498 0.25856 0.26650 0.27333 Eigenvalues --- 0.28038 0.28777 0.29999 0.31585 0.32096 Eigenvalues --- 0.32942 0.33665 0.34230 0.34451 0.34452 Eigenvalues --- 0.34494 0.34637 0.34889 0.35063 0.35341 Eigenvalues --- 0.35350 0.35411 0.35444 0.35490 0.35552 Eigenvalues --- 0.35580 0.35891 0.36007 0.36157 0.36367 Eigenvalues --- 0.36850 0.41128 0.41711 0.42313 0.42630 Eigenvalues --- 0.43041 0.44623 0.44972 0.45413 0.46188 Eigenvalues --- 0.46535 0.46741 0.47278 0.47473 0.47661 Eigenvalues --- 0.48775 0.49529 0.49571 0.49863 0.52190 Eigenvalues --- 0.52796 0.53726 0.55256 0.56230 0.61104 Eigenvalues --- 0.64002 0.66919 1.26039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.33221010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37120899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 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0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 -0.00001 -0.00001 3.12482 D112 -0.01049 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.941378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626971 2 9 0 -3.562397 -1.014984 1.752427 3 9 0 -6.953966 -0.905612 -1.479310 4 8 0 -0.769887 0.274411 -1.204643 5 7 0 -2.137338 1.986087 0.763333 6 7 0 1.555955 -1.069000 0.257764 7 7 0 -1.854312 2.696415 -0.350234 8 7 0 -3.725086 3.486006 0.631358 9 7 0 8.612469 0.930591 -1.744878 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873335 -1.583192 0.304562 12 6 0 -1.380403 0.793587 1.067038 13 6 0 -2.971691 -0.418614 -0.466268 14 6 0 -0.802355 -2.536714 -0.889493 15 6 0 0.488937 -1.406940 0.914058 16 6 0 -3.934269 -0.801752 0.468438 17 6 0 -3.417886 -0.209616 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160038 20 6 0 -4.752578 -0.369375 -2.133829 21 6 0 -3.259336 2.458871 1.324967 22 6 0 2.411236 -1.234812 2.402464 23 6 0 -5.660631 -0.748169 -1.155016 24 6 0 3.942452 -0.572230 0.492005 25 6 0 -2.835235 3.584357 -0.383874 26 6 0 5.139129 -0.645879 1.221770 27 6 0 3.981900 -0.108013 -0.832004 28 6 0 6.341865 -0.258923 0.652602 29 6 0 5.179288 0.280106 -1.412952 30 6 0 6.366927 0.207651 -0.670664 31 6 0 7.604540 0.605928 -1.262778 32 1 0 -1.531697 -2.009323 1.068494 33 1 0 -0.329673 1.063316 1.196385 34 1 0 -1.763205 0.383653 2.000259 35 1 0 -0.133376 -2.135631 -1.652284 36 1 0 -1.793946 -2.674871 -1.328513 37 1 0 -0.424958 -3.511924 -0.571086 38 1 0 -0.984558 1.224238 -1.279161 39 1 0 -2.686341 0.080419 -2.518311 40 1 0 -5.988808 -1.266201 0.920324 41 1 0 -5.089219 -0.205185 -3.151709 42 1 0 -3.685184 2.035977 2.223787 43 1 0 3.094481 -1.210517 3.240058 44 1 0 -2.900060 4.327743 -1.166295 45 1 0 5.137006 -1.019530 2.240720 46 1 0 3.056228 -0.054266 -1.394919 47 1 0 7.263720 -0.320211 1.221950 48 1 0 5.202736 0.641016 -2.436258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266722 6.301645 0.000000 5 N 4.998376 3.466342 6.049073 2.944943 0.000000 6 N 2.562184 5.332398 8.686937 3.058256 4.819706 7 N 5.870443 4.594912 6.344752 2.787847 1.350815 8 N 7.094321 4.641355 5.845246 4.734812 2.188177 9 N 9.345411 12.815763 15.676609 9.420777 11.088893 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391455 2.828922 4.996973 15 C 1.749286 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737732 3.329861 17 C 6.232851 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558643 21 C 5.883538 3.513152 5.730097 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975862 7.622825 11.078319 5.079523 6.601701 25 C 7.016887 5.123132 6.190618 3.986862 2.087489 26 C 4.703081 8.725503 12.393799 6.453750 7.751412 27 C 4.966720 8.026102 10.984004 4.781693 6.661489 28 C 6.077430 9.993781 13.481187 7.369588 8.772071 29 C 6.285472 9.386903 12.191234 5.952824 7.821739 30 C 6.759672 10.293575 13.391768 7.157073 8.805777 31 C 8.184271 11.679868 14.638366 8.381188 10.045604 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242723 3.883171 7.410620 2.565365 2.075257 34 H 3.292183 2.292313 6.380722 3.357084 2.058581 35 H 4.400365 4.960453 6.932771 2.532554 5.180698 36 H 4.822495 3.921077 5.456998 3.124469 5.120378 37 H 3.893419 4.634323 7.088419 3.854440 5.911095 38 H 5.145711 4.566169 6.341149 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611475 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779754 3.089598 5.748984 4.832826 2.128672 43 H 2.449533 6.823878 11.105705 6.074020 6.612441 44 H 7.958825 6.123917 6.627227 4.579149 3.128667 45 H 4.435732 8.713097 12.650818 6.959611 8.008276 46 H 4.892905 7.391547 10.046686 3.844917 5.982827 47 H 6.781245 10.861350 14.483857 8.413131 9.690678 48 H 7.109328 9.854694 12.291999 6.109296 8.119316 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602851 10.705918 12.821541 0.000000 10 C 3.190634 2.945206 4.382875 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570203 2.419505 3.596732 10.381865 1.549781 13 C 4.631069 3.311405 4.125342 11.732347 1.531776 14 C 3.005330 5.364984 6.865020 10.069399 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500760 4.151339 4.295949 12.857699 2.570216 17 C 5.440477 3.593333 4.419225 12.084299 2.544848 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831899 5.041406 4.743089 14.145603 3.860762 20 C 6.782830 4.580417 4.854479 13.433752 3.839953 21 C 6.063977 2.199276 1.324018 12.357158 3.507059 22 C 2.314894 6.420809 7.942127 7.768186 4.752870 23 C 7.360570 5.196238 4.986552 14.383586 4.326882 24 C 2.448881 6.707897 8.676396 5.391769 5.483910 25 C 6.430240 1.323550 1.353589 11.829824 4.039280 26 C 3.734632 7.908878 9.797723 4.832220 6.781083 27 C 2.827773 6.492942 8.628791 4.832619 5.528855 28 C 4.870017 8.770235 10.740971 3.509771 7.875787 29 C 4.211879 7.512619 9.682194 3.509991 6.822322 30 C 5.063326 8.595661 10.690725 2.592111 7.896364 31 C 6.457772 9.729993 11.842425 1.163507 9.212526 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997228 2.717272 4.209217 9.414381 2.165401 34 H 4.020362 3.298785 3.917584 11.044447 2.202767 35 H 2.764024 5.292033 7.051114 9.268231 2.818814 36 H 4.039422 5.459980 6.747356 11.021170 2.763028 37 H 3.252520 6.374582 7.829927 10.138482 3.497047 38 H 3.751704 1.945940 4.034374 9.612806 1.929712 39 H 5.198541 3.498036 4.753675 11.357117 2.708862 40 H 7.576366 5.866063 5.271756 15.004216 4.724330 41 H 7.518578 5.170315 5.458694 13.820471 4.711520 42 H 6.401224 3.227051 2.154068 12.969366 3.907831 43 H 3.358744 7.255678 8.681540 7.738354 5.765999 44 H 7.142048 2.102564 2.149592 12.017226 4.873372 45 H 4.093713 8.330655 10.071076 5.636206 7.081821 46 H 2.451911 5.724597 7.913630 5.653692 4.736411 47 H 5.836859 9.731922 11.644309 3.490802 8.861392 48 H 4.845712 7.640556 9.859526 3.491151 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061288 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486600 17 C 3.560168 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402282 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828857 20 C 4.740003 4.792661 2.440234 4.674397 6.151393 21 C 4.803385 2.523904 3.401644 5.991365 5.400267 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074035 5.063091 2.795241 5.183844 6.521674 24 C 4.924326 5.525296 6.981924 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153824 6.678346 8.287734 6.582851 4.722096 27 C 5.200119 5.759647 6.970127 5.365724 4.115427 28 C 7.343973 7.804675 9.381882 7.655474 5.970182 29 C 6.561705 7.031611 8.235465 6.632386 5.500954 30 C 7.521939 7.961409 9.361825 7.679715 6.298334 31 C 8.895120 9.283989 10.655552 8.982841 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165135 4.704652 4.008167 1.093091 2.733462 38 H 3.225246 2.418016 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131042 3.612733 4.906708 40 H 5.162142 5.049916 3.426957 5.638168 6.479277 41 H 5.623023 5.705321 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710861 6.238006 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978521 45 H 6.339607 6.865969 8.569705 6.883029 4.849192 46 H 4.546132 5.144296 6.109906 4.615914 3.708380 47 H 8.285432 8.716960 10.374170 8.627436 6.868294 48 H 7.026936 7.458826 8.474960 6.967896 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751354 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880100 7.709289 1.467749 9.231646 9.085136 25 C 4.601333 4.081842 7.278762 5.196787 4.729751 26 C 9.105952 9.076193 2.508231 10.472750 10.449037 27 C 8.052215 7.459981 2.478453 9.349472 8.834827 28 C 10.292110 10.056606 3.777494 11.648707 11.439540 29 C 9.368403 8.618606 3.758438 10.645420 9.979151 30 C 10.413025 9.855469 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426115 32 H 2.755113 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610849 5.446874 5.718830 34 H 2.909498 4.161985 4.710928 4.189728 5.156945 35 H 4.552305 3.809455 4.074758 5.574071 4.968760 36 H 3.364311 2.985233 5.339778 4.150926 3.836320 37 H 4.554218 4.615818 4.323929 5.523072 5.571901 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149297 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346043 4.591604 7.107782 3.979088 5.090567 43 H 7.566524 8.278674 2.219611 8.920998 9.547906 44 H 5.482122 4.606843 7.994551 5.956908 5.141096 45 H 9.245347 9.484010 2.740933 10.617539 10.833432 46 H 7.273093 6.486964 2.665758 8.524208 7.850015 47 H 11.233638 11.093893 4.655401 12.600035 12.476181 48 H 9.695551 8.687897 4.628097 10.914040 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998839 0.000000 26 C 8.954571 3.030228 11.058679 1.403573 9.168614 27 C 7.979782 3.768082 9.669154 1.403586 7.765807 28 C 10.001077 4.411828 12.147706 2.425106 10.003212 29 C 9.135294 4.951211 10.891635 2.425923 8.729814 30 C 10.085409 5.212706 12.075195 2.799659 9.806334 31 C 11.320496 6.617608 13.334540 4.228263 10.891851 32 H 4.797423 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774732 6.101612 4.628414 3.889821 34 H 2.645932 4.495237 5.140691 5.978551 4.132535 35 H 6.304371 4.871089 5.720391 4.863597 6.451912 36 H 5.961848 5.803232 4.323602 6.375080 6.415183 37 H 6.875981 4.698003 5.949083 5.370869 7.496779 38 H 3.671569 5.579669 5.076560 5.535318 3.129969 39 H 4.555890 7.206188 3.375134 7.309504 4.105553 40 H 4.635721 8.529857 2.164046 9.964687 5.930756 41 H 5.521439 9.389664 2.146654 9.745894 5.205956 42 H 1.080770 6.920717 4.803142 8.245159 3.149571 43 H 7.583071 1.081193 9.807264 2.945889 8.443058 44 H 3.134987 8.478674 5.778041 8.577859 1.081206 45 H 9.134354 2.739038 11.322262 2.164496 9.572925 46 H 7.321201 4.028625 8.747724 2.148060 6.997937 47 H 10.884329 5.077077 13.148078 3.409861 10.945922 48 H 9.437059 5.892744 11.026521 3.411012 8.802529 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076500 7.512415 8.386173 33 H 5.729729 4.906735 6.823009 6.145789 7.004462 34 H 7.021980 6.424149 8.241435 7.736856 8.559431 35 H 6.186991 4.660428 7.124836 5.841016 6.979146 36 H 7.660827 6.340006 8.715104 7.573969 8.679950 37 H 6.510577 5.574504 7.607190 6.818783 7.744343 38 H 6.873975 5.161448 7.720618 6.237169 7.446344 39 H 8.703660 6.880739 9.574881 7.945427 9.240760 40 H 11.149290 10.189557 12.374643 11.513540 12.544627 41 H 11.132863 9.363529 12.047629 10.425978 11.728994 42 H 9.277117 8.527528 10.405619 9.741038 10.619113 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750299 8.194453 10.476596 9.039915 10.153711 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319160 3.301868 0.000000 34 H 9.922271 2.578395 1.778530 0.000000 35 H 8.218468 3.061681 4.287973 4.726966 0.000000 36 H 9.954873 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905697 4.855744 1.774315 38 H 8.611340 4.033208 2.565755 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489772 40 H 13.894240 4.521064 6.126064 4.663046 6.454480 41 H 12.859140 5.806977 6.570258 6.160509 5.525873 42 H 11.902061 4.726168 3.641576 2.544434 6.711303 43 H 6.626887 5.172553 4.590397 5.260760 5.933794 44 H 11.144857 6.857485 4.779710 5.184144 7.047405 45 H 4.583158 6.842909 5.942513 7.045541 6.646660 46 H 4.597876 5.562347 4.407741 5.911509 3.817314 47 H 2.673530 8.957456 7.718447 9.087715 8.140885 48 H 2.673378 8.041155 6.631892 8.262764 6.066175 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670168 2.395805 0.000000 40 H 4.963718 6.182556 6.006875 4.954179 0.000000 41 H 4.503579 6.272915 4.732645 2.501317 4.303077 42 H 6.195782 7.015668 4.496994 5.225839 4.232030 43 H 6.849298 5.675187 6.556670 8.260946 9.374988 44 H 7.091291 8.242620 3.648784 4.462441 6.722094 45 H 7.969797 6.712207 7.409291 9.222961 11.206606 46 H 5.513271 4.975214 4.239802 5.852969 9.414978 47 H 9.700030 8.515737 8.756424 10.637376 13.289672 48 H 7.821494 7.238558 6.321521 7.909396 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411258 4.166686 9.274847 0.000000 45 H 11.589526 9.336351 2.281898 10.236967 0.000000 46 H 8.334110 7.931632 4.777174 7.398083 4.298749 47 H 13.104855 11.244278 4.716774 11.428456 2.459645 48 H 10.351438 10.131983 6.331941 8.992223 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057845996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515197115 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001159 -0.000001666 -0.000001399 2 9 0.000000800 -0.000001159 0.000001019 3 9 -0.000000534 0.000000898 0.000002621 4 8 -0.000000543 0.000000728 0.000000586 5 7 0.000000509 -0.000000578 0.000002140 6 7 0.000000087 -0.000000098 -0.000001334 7 7 -0.000000141 0.000000223 0.000002499 8 7 0.000000205 -0.000000449 0.000003971 9 7 -0.000000773 0.000001168 -0.000003282 10 6 0.000000090 0.000000047 0.000000526 11 6 0.000000097 -0.000000087 -0.000000594 12 6 0.000000528 -0.000000712 0.000001191 13 6 -0.000000157 0.000000301 0.000001085 14 6 -0.000000350 0.000000487 -0.000001311 15 6 0.000000469 -0.000000690 -0.000001050 16 6 0.000000086 -0.000000381 0.000001374 17 6 -0.000000888 0.000001111 0.000001314 18 6 0.000000440 -0.000000754 -0.000001835 19 6 0.000000194 -0.000000151 0.000001865 20 6 -0.000000948 0.000001322 0.000001980 21 6 0.000000447 -0.000000787 0.000003100 22 6 0.000001137 -0.000001567 -0.000001797 23 6 -0.000000627 0.000000729 0.000001934 24 6 0.000000341 -0.000000293 -0.000002045 25 6 -0.000000147 0.000000138 0.000003718 26 6 0.000000581 -0.000000757 -0.000002666 27 6 -0.000000365 0.000000568 -0.000002009 28 6 0.000000240 -0.000000434 -0.000002859 29 6 -0.000000642 0.000000868 -0.000002108 30 6 -0.000000243 0.000000525 -0.000002859 31 6 -0.000000629 0.000000780 -0.000002936 32 1 0.000000520 -0.000000705 -0.000000576 33 1 0.000000522 -0.000000787 0.000000864 34 1 0.000000885 -0.000001335 0.000001079 35 1 -0.000000721 0.000001045 -0.000001273 36 1 -0.000000560 0.000000832 -0.000000855 37 1 -0.000000237 0.000000373 -0.000002018 38 1 -0.000000580 0.000000802 0.000001258 39 1 -0.000001100 0.000001583 0.000001307 40 1 0.000000415 -0.000000643 0.000001913 41 1 -0.000001415 0.000001977 0.000002194 42 1 0.000000992 -0.000001442 0.000003003 43 1 0.000001478 -0.000002066 -0.000002138 44 1 -0.000000530 0.000000710 0.000004101 45 1 0.000001029 -0.000001378 -0.000002964 46 1 -0.000000604 0.000000879 -0.000001368 47 1 0.000000584 -0.000000748 -0.000003431 48 1 -0.000001103 0.000001572 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 3.14D-11 DEPred=-1.94D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00230 0.00363 0.00373 0.00630 Eigenvalues --- 0.00712 0.01032 0.01271 0.01452 0.01534 Eigenvalues --- 0.01822 0.01883 0.01923 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02168 0.02170 0.02179 Eigenvalues --- 0.02186 0.02197 0.02203 0.02211 0.02223 Eigenvalues --- 0.02240 0.02244 0.02256 0.02270 0.02470 Eigenvalues --- 0.02486 0.02511 0.02792 0.03454 0.04041 Eigenvalues --- 0.04895 0.05088 0.05293 0.05622 0.05640 Eigenvalues --- 0.05680 0.05853 0.06228 0.06695 0.06711 Eigenvalues --- 0.07903 0.08329 0.08524 0.09163 0.12749 Eigenvalues --- 0.14373 0.15225 0.15533 0.15946 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16060 0.16100 0.16213 0.16361 0.17106 Eigenvalues --- 0.17567 0.19605 0.20519 0.21807 0.22108 Eigenvalues --- 0.22605 0.22762 0.23174 0.23922 0.24035 Eigenvalues --- 0.24443 0.24630 0.24924 0.24996 0.25009 Eigenvalues --- 0.25298 0.25493 0.25875 0.26677 0.27360 Eigenvalues --- 0.28064 0.28768 0.30034 0.31616 0.32127 Eigenvalues --- 0.32957 0.33690 0.34242 0.34452 0.34460 Eigenvalues --- 0.34543 0.34641 0.34892 0.35118 0.35341 Eigenvalues --- 0.35350 0.35419 0.35444 0.35494 0.35564 Eigenvalues --- 0.35580 0.35891 0.36020 0.36190 0.36398 Eigenvalues --- 0.36891 0.41178 0.41779 0.42320 0.42598 Eigenvalues --- 0.43050 0.44682 0.44922 0.45457 0.46193 Eigenvalues --- 0.46535 0.46812 0.47275 0.47474 0.47682 Eigenvalues --- 0.48787 0.49517 0.49602 0.50305 0.52190 Eigenvalues --- 0.52759 0.53733 0.55134 0.56247 0.61179 Eigenvalues --- 0.63910 0.66925 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.90901370D-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: 0.46386 0.53614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 -0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 0.00000 -0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 -0.00000 0.00000 0.00000 1.92673 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D115 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.689432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634603 2.626969 2 9 0 -3.562400 -1.014995 1.752421 3 9 0 -6.953963 -0.905611 -1.479323 4 8 0 -0.769886 0.274424 -1.204636 5 7 0 -2.137347 1.986085 0.763347 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854322 2.696419 -0.350216 8 7 0 -3.725099 3.486000 0.631379 9 7 0 8.612476 0.930565 -1.744890 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380408 0.793585 1.067047 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802351 -2.536704 -0.889502 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801757 0.468432 17 6 0 -3.417883 -0.209605 -1.772299 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274556 -0.972013 0.160029 20 6 0 -4.752575 -0.369365 -2.133833 21 6 0 -3.259347 2.458862 1.324983 22 6 0 2.411236 -1.234806 2.402463 23 6 0 -5.660628 -0.748166 -1.155025 24 6 0 3.942455 -0.572230 0.492003 25 6 0 -2.835248 3.584359 -0.383852 26 6 0 5.139126 -0.645838 1.221783 27 6 0 3.981910 -0.108060 -0.832022 28 6 0 6.341863 -0.258888 0.652612 29 6 0 5.179299 0.280052 -1.412973 30 6 0 6.366932 0.207638 -0.670670 31 6 0 7.604546 0.605908 -1.262786 32 1 0 -1.531695 -2.009324 1.068487 33 1 0 -0.329680 1.063317 1.196398 34 1 0 -1.763212 0.383645 2.000265 35 1 0 -0.133372 -2.135616 -1.652291 36 1 0 -1.793941 -2.674861 -1.328522 37 1 0 -0.424951 -3.511915 -0.571099 38 1 0 -0.984560 1.224251 -1.279150 39 1 0 -2.686337 0.080437 -2.518309 40 1 0 -5.988809 -1.266212 0.920311 41 1 0 -5.089213 -0.205169 -3.151713 42 1 0 -3.685194 2.035962 2.223801 43 1 0 3.094480 -1.210513 3.240058 44 1 0 -2.900074 4.327748 -1.166268 45 1 0 5.136997 -1.019448 2.240747 46 1 0 3.056243 -0.054344 -1.394948 47 1 0 7.263712 -0.320143 1.221972 48 1 0 5.202753 0.640925 -2.436292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266722 6.301646 0.000000 5 N 4.998369 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819714 7 N 5.870436 4.594911 6.344749 2.787848 1.350815 8 N 7.094314 4.641353 5.845243 4.734813 2.188177 9 N 9.345412 12.815771 15.676609 9.420781 11.088916 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593839 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232849 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254459 9.944074 4.298829 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513151 5.730095 4.167512 1.340834 22 C 1.712618 6.012919 10.143154 5.040682 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079524 6.601711 25 C 7.016880 5.123130 6.190613 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453744 7.751402 27 C 4.966722 8.026114 10.984007 4.781705 6.661528 28 C 6.077430 9.993783 13.481186 7.369584 8.772067 29 C 6.285473 9.386915 12.191236 5.952835 7.821779 30 C 6.759674 10.293582 13.391769 7.157077 8.805796 31 C 8.184272 11.679875 14.638366 8.381192 10.045625 32 H 2.797565 2.362249 6.091840 3.311034 4.052557 33 H 3.242713 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960452 6.932769 2.532555 5.180699 36 H 4.822498 3.921074 5.456997 3.124471 5.120377 37 H 3.893424 4.634322 7.088419 3.854441 5.911095 38 H 5.145705 4.566169 6.341147 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779747 3.089598 5.748985 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612439 44 H 7.958817 6.123915 6.627221 4.579150 3.128667 45 H 4.435731 8.713093 12.650817 6.959600 8.008247 46 H 4.892907 7.391564 10.046690 3.844941 5.982889 47 H 6.781244 10.861349 14.483854 8.413123 9.690662 48 H 7.109330 9.854709 12.292001 6.109314 8.119373 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705943 12.821570 0.000000 10 C 3.190637 2.945205 4.382875 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381883 1.549781 13 C 4.631071 3.311403 4.125341 11.732351 1.531776 14 C 3.005327 5.364984 6.865020 10.069389 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151337 4.295947 12.857704 2.570216 17 C 5.440477 3.593330 4.419224 12.084299 2.544848 18 C 1.375787 5.981901 7.792356 6.859242 4.381874 19 C 6.831901 5.041403 4.743086 14.145607 3.860762 20 C 6.782830 4.580414 4.854477 13.433751 3.839953 21 C 6.063984 2.199277 1.324018 12.357184 3.507060 22 C 2.314894 6.420806 7.942125 7.768188 4.752868 23 C 7.360571 5.196234 4.986549 14.383587 4.326882 24 C 2.448881 6.707907 8.676407 5.391770 5.483913 25 C 6.430247 1.323550 1.353589 11.829853 4.039280 26 C 3.734635 7.908867 9.797711 4.832220 6.781080 27 C 2.827770 6.492985 8.628836 4.832619 5.528867 28 C 4.870018 8.770231 10.740967 3.509771 7.875786 29 C 4.211876 7.512664 9.682241 3.509991 6.822334 30 C 5.063325 8.595681 10.690748 2.592111 7.896369 31 C 6.457771 9.730016 11.842452 1.163507 9.212532 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997237 2.717273 4.209218 9.414401 2.165401 34 H 4.020369 3.298785 3.917583 11.044465 2.202767 35 H 2.764021 5.292034 7.051114 9.268220 2.818814 36 H 4.039420 5.459980 6.747355 11.021160 2.763028 37 H 3.252515 6.374582 7.829926 10.138467 3.497048 38 H 3.751708 1.945940 4.034375 9.612818 1.929712 39 H 5.198541 3.498034 4.753674 11.357115 2.708862 40 H 7.576368 5.866060 5.271753 15.004221 4.724331 41 H 7.518578 5.170312 5.458692 13.820468 4.711520 42 H 6.401231 3.227051 2.154068 12.969391 3.907832 43 H 3.358744 7.255675 8.681538 7.738359 5.765997 44 H 7.142055 2.102564 2.149592 12.017257 4.873372 45 H 4.093718 8.330624 10.071042 5.636205 7.081813 46 H 2.451904 5.724667 7.913699 5.653692 4.736432 47 H 5.836861 9.731905 11.644291 3.490803 8.861387 48 H 4.845708 7.640621 9.859595 3.491151 7.146750 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525305 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153827 6.678338 8.287732 6.582859 4.722098 27 C 5.200116 5.759678 6.970135 5.365703 4.115425 28 C 7.343975 7.804673 9.381881 7.655478 5.970184 29 C 6.561702 7.031641 8.235473 6.632366 5.500952 30 C 7.521938 7.961424 9.361829 7.679708 6.298334 31 C 8.895119 9.284005 10.655555 8.982832 7.708570 32 H 1.094815 2.806990 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090986 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785473 3.728873 39 H 3.744757 3.881856 2.131042 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623023 5.705321 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710862 6.238006 5.567079 43 H 4.949706 5.363116 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798234 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883050 4.849197 46 H 4.546124 5.144344 6.109919 4.615878 3.708376 47 H 8.285435 8.716950 10.374166 8.627446 6.868296 48 H 7.026931 7.458867 8.474971 6.967866 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091332 6.838654 4.145973 4.710839 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085136 25 C 4.601331 4.081839 7.278767 5.196783 4.729747 26 C 9.105951 9.076190 2.508231 10.472750 10.449035 27 C 8.052224 7.459985 2.478453 9.349479 8.834830 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368411 8.618610 3.758438 10.645426 9.979153 30 C 10.413029 9.855470 4.267171 11.730553 11.230191 31 C 11.752570 11.064295 5.695749 13.053180 12.426114 32 H 2.755114 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610855 5.446873 5.718830 34 H 2.909498 4.161985 4.710934 4.189728 5.156945 35 H 4.552304 3.809453 4.074757 5.574069 4.968758 36 H 3.364309 2.985233 5.339777 4.150923 3.836320 37 H 4.554218 4.615818 4.323926 5.523071 5.571901 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591605 7.107787 3.979088 5.090568 43 H 7.566526 8.278672 2.219612 8.920999 9.547905 44 H 5.482119 4.606840 7.994556 5.956903 5.141091 45 H 9.245343 9.484006 2.740934 10.617537 10.833429 46 H 7.273106 6.486972 2.665757 8.524217 7.850020 47 H 11.233636 11.093889 4.655401 12.600033 12.476177 48 H 9.695563 8.687903 4.628098 10.914049 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857947 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229556 7.998850 0.000000 26 C 8.954561 3.030227 11.058678 1.403573 9.168602 27 C 7.979823 3.768086 9.669158 1.403586 7.765852 28 C 10.001074 4.411828 12.147705 2.425106 10.003207 29 C 9.135336 4.951214 10.891639 2.425923 8.729863 30 C 10.085429 5.212708 12.075196 2.799659 9.806356 31 C 11.320520 6.617609 13.334541 4.228263 10.891877 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628426 3.889822 34 H 2.645931 4.495237 5.140691 5.978560 4.132535 35 H 6.304372 4.871090 5.720388 4.863593 6.451913 36 H 5.961847 5.803233 4.323601 6.375076 6.415182 37 H 6.875980 4.698005 5.949083 5.370863 7.496779 38 H 3.671570 5.579665 5.076558 5.535323 3.129970 39 H 4.555890 7.206185 3.375134 7.309502 4.105551 40 H 4.635720 8.529860 2.164046 9.964690 5.930753 41 H 5.521438 9.389662 2.146654 9.745893 5.205952 42 H 1.080770 6.920716 4.803142 8.245170 3.149570 43 H 7.583070 1.081193 9.807264 2.945891 8.443055 44 H 3.134987 8.478671 5.778035 8.577870 1.081206 45 H 9.134323 2.739034 11.322260 2.164496 9.572891 46 H 7.321264 4.028629 8.747730 2.148060 6.998009 47 H 10.884312 5.077075 13.148075 3.409861 10.945903 48 H 9.437119 5.892749 11.026526 3.411013 8.802600 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134051 8.076502 7.512412 8.386172 33 H 5.729720 4.906774 6.823006 6.145826 7.004480 34 H 7.021975 6.424177 8.241435 7.736885 8.559446 35 H 6.187000 4.660405 7.124841 5.840993 6.979138 36 H 7.660835 6.339987 8.715109 7.573950 8.679943 37 H 6.510590 5.574472 7.607196 6.818753 7.744331 38 H 6.873967 5.161473 7.720614 6.237194 7.446354 39 H 8.703656 6.880742 9.574877 7.945429 9.240759 40 H 11.149290 10.189565 12.374644 11.513548 12.544631 41 H 11.132860 9.363529 12.047625 10.425978 11.728991 42 H 9.277107 8.527566 10.405616 9.741078 10.619133 43 H 2.927946 4.311006 4.259808 5.312151 5.292814 44 H 9.750286 8.194500 10.476591 9.039966 10.153735 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319180 3.301866 0.000000 34 H 9.922288 2.578393 1.778530 0.000000 35 H 8.218458 3.061681 4.287976 4.726967 0.000000 36 H 9.954864 2.501473 4.742706 4.520645 1.775697 37 H 9.050289 2.484130 4.905698 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308759 4.507653 4.621861 3.489771 40 H 13.894245 4.521066 6.126064 4.663046 6.454477 41 H 12.859137 5.806979 6.570258 6.160509 5.525871 42 H 11.902083 4.726167 3.641576 2.544433 6.711303 43 H 6.626891 5.172553 4.590394 5.260760 5.933795 44 H 11.144885 6.857484 4.779711 5.184143 7.047406 45 H 4.583157 6.842916 5.942485 7.045522 6.646681 46 H 4.597876 5.562340 4.407802 5.911552 3.817271 47 H 2.673530 8.957459 7.718434 9.087707 8.140896 48 H 2.673378 8.041149 6.631943 8.262802 6.066141 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670169 2.395803 0.000000 40 H 4.963715 6.182555 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732643 2.501317 4.303077 42 H 6.195781 7.015668 4.496995 5.225840 4.232030 43 H 6.849299 5.675188 6.556667 8.260943 9.374991 44 H 7.091290 8.242620 3.648785 4.462438 6.722090 45 H 7.969816 6.712238 7.409273 9.222956 11.206605 46 H 5.513239 4.975162 4.239847 5.852976 9.414988 47 H 9.700041 8.515754 8.756413 10.637370 13.289671 48 H 7.821465 7.238514 6.321558 7.909401 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411253 4.166685 9.274844 0.000000 45 H 11.589524 9.336321 2.281886 10.236932 0.000000 46 H 8.334112 7.931690 4.777182 7.398158 4.298749 47 H 13.104851 11.244263 4.716771 11.428436 2.459644 48 H 10.351438 10.132039 6.331949 8.992299 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055353231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512704415 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001170 -0.000001670 -0.000001378 2 9 0.000000792 -0.000001155 0.000000973 3 9 -0.000000660 0.000000889 0.000002582 4 8 -0.000000539 0.000000759 0.000000510 5 7 0.000000394 -0.000000570 0.000002280 6 7 0.000000223 -0.000000136 -0.000001334 7 7 -0.000000160 0.000000131 0.000002596 8 7 0.000000280 -0.000000416 0.000003853 9 7 -0.000000751 0.000001168 -0.000003272 10 6 -0.000000031 0.000000004 0.000000592 11 6 0.000000121 -0.000000145 -0.000000574 12 6 0.000000471 -0.000000644 0.000001163 13 6 -0.000000228 0.000000265 0.000001078 14 6 -0.000000375 0.000000526 -0.000001248 15 6 0.000000404 -0.000000676 -0.000001055 16 6 0.000000212 -0.000000352 0.000001309 17 6 -0.000000796 0.000001094 0.000001436 18 6 0.000000483 -0.000000699 -0.000001775 19 6 0.000000126 -0.000000146 0.000001811 20 6 -0.000000957 0.000001327 0.000001938 21 6 0.000000658 -0.000000902 0.000003055 22 6 0.000001135 -0.000001555 -0.000001906 23 6 -0.000000493 0.000000711 0.000002070 24 6 0.000000192 -0.000000304 -0.000002119 25 6 -0.000000266 0.000000291 0.000003678 26 6 0.000000593 -0.000000777 -0.000002707 27 6 -0.000000354 0.000000565 -0.000001872 28 6 0.000000312 -0.000000423 -0.000002951 29 6 -0.000000677 0.000000910 -0.000002117 30 6 -0.000000301 0.000000458 -0.000002714 31 6 -0.000000579 0.000000822 -0.000003006 32 1 0.000000506 -0.000000704 -0.000000581 33 1 0.000000531 -0.000000776 0.000000859 34 1 0.000000913 -0.000001325 0.000001071 35 1 -0.000000712 0.000001051 -0.000001289 36 1 -0.000000573 0.000000830 -0.000000870 37 1 -0.000000228 0.000000359 -0.000002024 38 1 -0.000000551 0.000000806 0.000001259 39 1 -0.000001121 0.000001579 0.000001294 40 1 0.000000427 -0.000000639 0.000001916 41 1 -0.000001416 0.000001977 0.000002186 42 1 0.000000986 -0.000001454 0.000003004 43 1 0.000001477 -0.000002062 -0.000002148 44 1 -0.000000528 0.000000704 0.000004105 45 1 0.000001024 -0.000001424 -0.000002935 46 1 -0.000000601 0.000000902 -0.000001373 47 1 0.000000561 -0.000000762 -0.000003455 48 1 -0.000001094 0.000001587 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004105 RMS 0.000001413 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 0.000000017 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -3.37D-11 DEPred=-1.69D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00252 0.00342 0.00369 0.00621 Eigenvalues --- 0.00711 0.01030 0.01252 0.01452 0.01533 Eigenvalues --- 0.01821 0.01883 0.01922 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02176 Eigenvalues --- 0.02184 0.02197 0.02203 0.02208 0.02222 Eigenvalues --- 0.02241 0.02244 0.02256 0.02270 0.02466 Eigenvalues --- 0.02489 0.02511 0.02789 0.03461 0.04036 Eigenvalues --- 0.04891 0.05063 0.05286 0.05613 0.05640 Eigenvalues --- 0.05681 0.05865 0.06226 0.06689 0.06719 Eigenvalues --- 0.07886 0.08333 0.08501 0.09152 0.12729 Eigenvalues --- 0.13924 0.15169 0.15515 0.15947 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16063 0.16101 0.16205 0.16355 0.17129 Eigenvalues --- 0.17510 0.19610 0.20536 0.21755 0.22105 Eigenvalues --- 0.22579 0.22757 0.23067 0.23887 0.24041 Eigenvalues --- 0.24392 0.24618 0.24931 0.24998 0.25011 Eigenvalues --- 0.25302 0.25508 0.25846 0.26637 0.27318 Eigenvalues --- 0.28075 0.28760 0.30043 0.31591 0.32099 Eigenvalues --- 0.32910 0.33684 0.34234 0.34411 0.34452 Eigenvalues --- 0.34471 0.34642 0.34891 0.35020 0.35342 Eigenvalues --- 0.35353 0.35416 0.35443 0.35484 0.35550 Eigenvalues --- 0.35579 0.35891 0.36009 0.36142 0.36374 Eigenvalues --- 0.36849 0.41086 0.41708 0.42310 0.42515 Eigenvalues --- 0.43042 0.44676 0.44940 0.45422 0.46182 Eigenvalues --- 0.46531 0.46738 0.47235 0.47454 0.47654 Eigenvalues --- 0.48713 0.49409 0.49572 0.49809 0.52203 Eigenvalues --- 0.52791 0.53713 0.55205 0.56242 0.61077 Eigenvalues --- 0.63803 0.67001 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.35050458D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42884238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 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2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 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3.13917 D30 -0.93555 0.00000 0.00000 0.00000 0.00000 -0.93555 D31 1.22204 -0.00000 0.00000 0.00000 0.00000 1.22204 D32 -3.01103 0.00000 0.00000 0.00000 0.00000 -3.01103 D33 -3.00615 0.00000 0.00000 0.00000 0.00000 -3.00615 D34 -0.84856 -0.00000 0.00000 0.00000 0.00000 -0.84856 D35 1.20156 0.00000 0.00000 0.00000 0.00000 1.20156 D36 1.16988 0.00000 0.00000 0.00000 0.00000 1.16988 D37 -2.95571 -0.00000 0.00000 0.00000 0.00000 -2.95571 D38 -0.90559 0.00000 0.00000 0.00000 0.00000 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00000 -0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 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0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.912969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634613 2.626970 2 9 0 -3.562397 -1.014986 1.752427 3 9 0 -6.953967 -0.905609 -1.479309 4 8 0 -0.769887 0.274411 -1.204644 5 7 0 -2.137337 1.986086 0.763334 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854311 2.696413 -0.350233 8 7 0 -3.725083 3.486008 0.631362 9 7 0 8.612468 0.930592 -1.744878 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380402 0.793585 1.067038 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536714 -0.889496 15 6 0 0.488936 -1.406942 0.914057 16 6 0 -3.934269 -0.801753 0.468438 17 6 0 -3.417887 -0.209614 -1.772298 18 6 0 2.655410 -0.964872 1.078218 19 6 0 -5.274557 -0.972007 0.160038 20 6 0 -4.752580 -0.369372 -2.133828 21 6 0 -3.259333 2.458871 1.324969 22 6 0 2.411235 -1.234816 2.402463 23 6 0 -5.660631 -0.748166 -1.155015 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835233 3.584358 -0.383872 26 6 0 5.139127 -0.645868 1.221774 27 6 0 3.981901 -0.108024 -0.832008 28 6 0 6.341863 -0.258911 0.652606 29 6 0 5.179289 0.280095 -1.412956 30 6 0 6.366926 0.207651 -0.670663 31 6 0 7.604539 0.605929 -1.262777 32 1 0 -1.531698 -2.009325 1.068491 33 1 0 -0.329673 1.063314 1.196386 34 1 0 -1.763205 0.383651 2.000259 35 1 0 -0.133375 -2.135630 -1.652287 36 1 0 -1.793945 -2.674871 -1.328516 37 1 0 -0.424958 -3.511925 -0.571089 38 1 0 -0.984557 1.224238 -1.279161 39 1 0 -2.686342 0.080422 -2.518311 40 1 0 -5.988808 -1.266201 0.920324 41 1 0 -5.089221 -0.205181 -3.151708 42 1 0 -3.685181 2.035978 2.223791 43 1 0 3.094480 -1.210522 3.240057 44 1 0 -2.900058 4.327743 -1.166292 45 1 0 5.137002 -1.019509 2.240728 46 1 0 3.056230 -0.054285 -1.394926 47 1 0 7.263716 -0.320190 1.221958 48 1 0 5.202738 0.640997 -2.436265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301646 0.000000 5 N 4.998376 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819705 7 N 5.870444 4.594912 6.344751 2.787847 1.350815 8 N 7.094321 4.641357 5.845248 4.734813 2.188177 9 N 9.345411 12.815762 15.676609 9.420776 11.088891 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637174 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513154 5.730099 4.167512 1.340834 22 C 1.712618 6.012915 10.143153 5.040687 5.809514 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078319 5.079523 6.601699 25 C 7.016888 5.123134 6.190619 3.986862 2.087489 26 C 4.703081 8.725501 12.393799 6.453748 7.751405 27 C 4.966720 8.026102 10.984005 4.781695 6.661493 28 C 6.077430 9.993779 13.481186 7.369586 8.772064 29 C 6.285472 9.386903 12.191235 5.952825 7.821742 30 C 6.759673 10.293574 13.391768 7.157073 8.805774 31 C 8.184271 11.679867 14.638366 8.381187 10.045601 32 H 2.797564 2.362248 6.091837 3.311034 4.052558 33 H 3.242722 3.883171 7.410620 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960454 6.932773 2.532554 5.180698 36 H 4.822495 3.921077 5.457000 3.124468 5.120378 37 H 3.893418 4.634323 7.088420 3.854440 5.911095 38 H 5.145711 4.566170 6.341149 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779754 3.089602 5.748987 4.832827 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612441 44 H 7.958825 6.123918 6.627227 4.579148 3.128667 45 H 4.435732 8.713094 12.650818 6.959609 8.008264 46 H 4.892905 7.391549 10.046687 3.844921 5.982836 47 H 6.781245 10.861347 14.483856 8.413128 9.690668 48 H 7.109329 9.854695 12.292000 6.109299 8.119322 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705916 12.821537 0.000000 10 C 3.190633 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311404 4.125344 11.732347 1.531776 14 C 3.005331 5.364983 6.865021 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151339 4.295951 12.857698 2.570216 17 C 5.440478 3.593331 4.419227 12.084299 2.544849 18 C 1.375787 5.981895 7.792349 6.859242 4.381873 19 C 6.831899 5.041405 4.743091 14.145602 3.860762 20 C 6.782831 4.580416 4.854480 13.433752 3.839953 21 C 6.063976 2.199276 1.324018 12.357154 3.507060 22 C 2.314894 6.420809 7.942126 7.768186 4.752870 23 C 7.360570 5.196237 4.986554 14.383586 4.326882 24 C 2.448881 6.707895 8.676393 5.391769 5.483910 25 C 6.430238 1.323550 1.353589 11.829821 4.039280 26 C 3.734633 7.908870 9.797714 4.832220 6.781081 27 C 2.827772 6.492946 8.628795 4.832619 5.528856 28 C 4.870017 8.770228 10.740962 3.509771 7.875785 29 C 4.211878 7.512623 9.682197 3.509991 6.822323 30 C 5.063325 8.595659 10.690722 2.592111 7.896364 31 C 6.457772 9.729991 11.842421 1.163507 9.212525 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414379 2.165401 34 H 4.020361 3.298785 3.917584 11.044446 2.202767 35 H 2.764024 5.292033 7.051115 9.268229 2.818814 36 H 4.039422 5.459979 6.747358 11.021169 2.763028 37 H 3.252521 6.374581 7.829927 10.138482 3.497047 38 H 3.751704 1.945939 4.034374 9.612805 1.929712 39 H 5.198542 3.498035 4.753676 11.357116 2.708862 40 H 7.576366 5.866063 5.271759 15.004215 4.724331 41 H 7.518579 5.170314 5.458696 13.820471 4.711520 42 H 6.401223 3.227051 2.154068 12.969363 3.907833 43 H 3.358744 7.255678 8.681539 7.738355 5.765999 44 H 7.142046 2.102564 2.149592 12.017223 4.873372 45 H 4.093714 8.330644 10.071062 5.636206 7.081818 46 H 2.451909 5.724608 7.913641 5.653692 4.736414 47 H 5.836859 9.731912 11.644297 3.490803 8.861389 48 H 4.845711 7.640564 9.859534 3.491151 7.146735 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401646 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525295 6.981924 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469603 6.135779 26 C 6.153825 6.678340 8.287733 6.582854 4.722097 27 C 5.200118 5.759650 6.970128 5.365720 4.115426 28 C 7.343973 7.804670 9.381881 7.655476 5.970183 29 C 6.561704 7.031613 8.235466 6.632382 5.500953 30 C 7.521939 7.961408 9.361825 7.679715 6.298334 31 C 8.895120 9.283987 10.655551 8.982840 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339609 6.865960 8.569703 6.883035 4.849193 46 H 4.546129 5.144303 6.109908 4.615907 3.708379 47 H 8.285433 8.716953 10.374168 8.627440 6.868295 48 H 7.026935 7.458830 8.474961 6.967890 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838647 4.145976 4.710842 22 C 6.647813 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467749 9.231645 9.085137 25 C 4.601334 4.081842 7.278761 5.196788 4.729751 26 C 9.105951 9.076193 2.508231 10.472749 10.449037 27 C 8.052215 7.459982 2.478453 9.349473 8.834829 28 C 10.292108 10.056605 3.777494 11.648706 11.439540 29 C 9.368403 8.618607 3.758438 10.645420 9.979152 30 C 10.413024 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053176 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610847 5.446874 5.718830 34 H 2.909497 4.161984 4.710927 4.189727 5.156944 35 H 4.552306 3.809457 4.074758 5.574073 4.968762 36 H 3.364313 2.985234 5.339778 4.150927 3.836322 37 H 4.554219 4.615819 4.323929 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591607 7.107780 3.979092 5.090569 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482122 4.606843 7.994550 5.956908 5.141095 45 H 9.245344 9.484009 2.740933 10.617537 10.833432 46 H 7.273095 6.486966 2.665758 8.524209 7.850017 47 H 11.233636 11.093892 4.655401 12.600033 12.476180 48 H 9.695552 8.687898 4.628097 10.914041 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857933 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229561 7.998837 0.000000 26 C 8.954562 3.030228 11.058679 1.403573 9.168605 27 C 7.979785 3.768084 9.669155 1.403586 7.765811 28 C 10.001069 4.411828 12.147705 2.425106 10.003204 29 C 9.135297 4.951212 10.891636 2.425923 8.729818 30 C 10.085406 5.212706 12.075195 2.799659 9.806331 31 C 11.320493 6.617608 13.334539 4.228263 10.891848 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628412 3.889821 34 H 2.645932 4.495237 5.140690 5.978550 4.132535 35 H 6.304372 4.871088 5.720393 4.863596 6.451912 36 H 5.961850 5.803232 4.323604 6.375079 6.415183 37 H 6.875982 4.698003 5.949084 5.370870 7.496779 38 H 3.671569 5.579669 5.076560 5.535318 3.129969 39 H 4.555891 7.206188 3.375134 7.309504 4.105553 40 H 4.635724 8.529856 2.164046 9.964686 5.930757 41 H 5.521440 9.389664 2.146654 9.745895 5.205956 42 H 1.080770 6.920715 4.803145 8.245156 3.149570 43 H 7.583070 1.081193 9.807263 2.945889 8.443058 44 H 3.134987 8.478674 5.778041 8.577856 1.081206 45 H 9.134341 2.739037 11.322261 2.164496 9.572912 46 H 7.321210 4.028626 8.747726 2.148060 6.997949 47 H 10.884317 5.077076 13.148077 3.409861 10.945910 48 H 9.437065 5.892746 11.026522 3.411013 8.802538 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134054 8.076501 7.512414 8.386173 33 H 5.729722 4.906738 6.823003 6.145792 7.004460 34 H 7.021975 6.424152 8.241431 7.736859 8.559430 35 H 6.186994 4.660424 7.124838 5.841011 6.979146 36 H 7.660830 6.340002 8.715106 7.573965 8.679950 37 H 6.510583 5.574499 7.607194 6.818779 7.744344 38 H 6.873971 5.161451 7.720615 6.237171 7.446343 39 H 8.703660 6.880741 9.574881 7.945428 9.240760 40 H 11.149288 10.189558 12.374642 11.513541 12.544626 41 H 11.132863 9.363530 12.047629 10.425979 11.728994 42 H 9.277108 8.527532 10.405611 9.741041 10.619110 43 H 2.927948 4.311001 4.259808 5.312146 5.292811 44 H 9.750290 8.194458 10.476588 9.039919 10.153708 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301867 0.000000 34 H 9.922270 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611339 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489774 40 H 13.894240 4.521064 6.126064 4.663045 6.454481 41 H 12.859141 5.806977 6.570258 6.160508 5.525876 42 H 11.902057 4.726170 3.641575 2.544434 6.711305 43 H 6.626888 5.172553 4.590397 5.260760 5.933793 44 H 11.144854 6.857485 4.779710 5.184144 7.047405 45 H 4.583158 6.842911 5.942502 7.045534 6.646666 46 H 4.597876 5.562345 4.407750 5.911516 3.817305 47 H 2.673530 8.957457 7.718438 9.087709 8.140888 48 H 2.673378 8.041154 6.631898 8.262768 6.066168 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131073 4.670169 2.395805 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303077 42 H 6.195785 7.015670 4.496995 5.225840 4.232034 43 H 6.849298 5.675186 6.556671 8.260946 9.374987 44 H 7.091291 8.242620 3.648784 4.462440 6.722095 45 H 7.969803 6.712217 7.409285 9.222961 11.206604 46 H 5.513264 4.975204 4.239810 5.852971 9.414979 47 H 9.700034 8.515744 8.756419 10.637375 13.289670 48 H 7.821488 7.238551 6.321526 7.909397 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585273 0.000000 44 H 5.411258 4.166685 9.274847 0.000000 45 H 11.589526 9.336337 2.281894 10.236954 0.000000 46 H 8.334112 7.931641 4.777176 7.398095 4.298749 47 H 13.104855 11.244267 4.716773 11.428444 2.459645 48 H 10.351439 10.131989 6.331943 8.992232 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057800187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515151394 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3312 2990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001208 -0.000001719 -0.000001327 2 9 0.000000819 -0.000001166 0.000001037 3 9 -0.000000563 0.000000904 0.000002607 4 8 -0.000000564 0.000000709 0.000000615 5 7 0.000000377 -0.000000502 0.000002237 6 7 0.000000052 -0.000000203 -0.000001356 7 7 -0.000000105 0.000000302 0.000002515 8 7 0.000000294 -0.000000488 0.000004038 9 7 -0.000000846 0.000001128 -0.000003233 10 6 0.000000057 0.000000072 0.000000482 11 6 0.000000148 -0.000000223 -0.000000579 12 6 0.000000511 -0.000000757 0.000001163 13 6 -0.000000144 0.000000284 0.000001122 14 6 -0.000000366 0.000000540 -0.000001266 15 6 0.000000497 -0.000000528 -0.000001150 16 6 0.000000148 -0.000000337 0.000001269 17 6 -0.000000830 0.000001116 0.000001371 18 6 0.000000449 -0.000000701 -0.000001852 19 6 0.000000123 -0.000000149 0.000001807 20 6 -0.000000928 0.000001328 0.000001958 21 6 0.000000398 -0.000000792 0.000003083 22 6 0.000001095 -0.000001527 -0.000001792 23 6 -0.000000612 0.000000685 0.000002041 24 6 0.000000320 -0.000000306 -0.000002069 25 6 -0.000000167 0.000000118 0.000003603 26 6 0.000000519 -0.000000766 -0.000002688 27 6 -0.000000393 0.000000525 -0.000001863 28 6 0.000000267 -0.000000439 -0.000002838 29 6 -0.000000729 0.000000909 -0.000002200 30 6 -0.000000362 0.000000437 -0.000002706 31 6 -0.000000317 0.000000908 -0.000003113 32 1 0.000000514 -0.000000714 -0.000000575 33 1 0.000000549 -0.000000790 0.000000858 34 1 0.000000899 -0.000001302 0.000001080 35 1 -0.000000729 0.000001038 -0.000001273 36 1 -0.000000570 0.000000827 -0.000000873 37 1 -0.000000233 0.000000357 -0.000002028 38 1 -0.000000598 0.000000798 0.000001263 39 1 -0.000001115 0.000001592 0.000001297 40 1 0.000000426 -0.000000641 0.000001909 41 1 -0.000001408 0.000001978 0.000002195 42 1 0.000001024 -0.000001460 0.000002976 43 1 0.000001475 -0.000002080 -0.000002126 44 1 -0.000000531 0.000000716 0.000004109 45 1 0.000001032 -0.000001382 -0.000002964 46 1 -0.000000612 0.000000874 -0.000001384 47 1 0.000000596 -0.000000734 -0.000003446 48 1 -0.000001072 0.000001563 -0.000001936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000041 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 3.87D-11 DEPred=-2.91D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00224 0.00364 0.00385 0.00633 Eigenvalues --- 0.00707 0.01032 0.01270 0.01447 0.01534 Eigenvalues --- 0.01822 0.01885 0.01922 0.02049 0.02060 Eigenvalues --- 0.02123 0.02130 0.02168 0.02170 0.02178 Eigenvalues --- 0.02185 0.02197 0.02204 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02256 0.02270 0.02470 Eigenvalues --- 0.02487 0.02511 0.02792 0.03464 0.04047 Eigenvalues --- 0.04894 0.05096 0.05311 0.05622 0.05642 Eigenvalues --- 0.05680 0.05862 0.06240 0.06697 0.06726 Eigenvalues --- 0.07890 0.08351 0.08522 0.09165 0.12760 Eigenvalues --- 0.14384 0.15188 0.15586 0.15948 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16063 0.16100 0.16219 0.16368 0.17128 Eigenvalues --- 0.17603 0.19652 0.20527 0.21826 0.22092 Eigenvalues --- 0.22602 0.22764 0.23177 0.23933 0.24044 Eigenvalues --- 0.24483 0.24630 0.24925 0.25000 0.25010 Eigenvalues --- 0.25301 0.25513 0.25876 0.26678 0.27312 Eigenvalues --- 0.28071 0.28764 0.30097 0.31622 0.32153 Eigenvalues --- 0.32956 0.33714 0.34249 0.34452 0.34460 Eigenvalues --- 0.34561 0.34642 0.34896 0.35132 0.35343 Eigenvalues --- 0.35353 0.35431 0.35445 0.35500 0.35573 Eigenvalues --- 0.35579 0.35892 0.36017 0.36190 0.36408 Eigenvalues --- 0.36905 0.41279 0.41833 0.42335 0.42474 Eigenvalues --- 0.43051 0.44708 0.44960 0.45470 0.46213 Eigenvalues --- 0.46539 0.46897 0.47320 0.47488 0.47694 Eigenvalues --- 0.48828 0.49513 0.49613 0.50665 0.52198 Eigenvalues --- 0.52843 0.53765 0.55267 0.56255 0.61256 Eigenvalues --- 0.63775 0.67115 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.36842996D-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: 0.23632 0.76368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 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0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.262765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562399 -1.014993 1.752422 3 9 0 -6.953964 -0.905610 -1.479319 4 8 0 -0.769886 0.274421 -1.204638 5 7 0 -2.137344 1.986085 0.763344 6 7 0 1.555956 -1.068998 0.257763 7 7 0 -1.854319 2.696418 -0.350220 8 7 0 -3.725095 3.486002 0.631375 9 7 0 8.612474 0.930571 -1.744887 10 6 0 -1.497532 -0.216577 -0.102432 11 6 0 -0.873333 -1.583189 0.304558 12 6 0 -1.380407 0.793585 1.067045 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802352 -2.536706 -0.889501 15 6 0 0.488938 -1.406938 0.914055 16 6 0 -3.934270 -0.801756 0.468433 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274557 -0.972012 0.160031 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259344 2.458864 1.324979 22 6 0 2.411235 -1.234808 2.402463 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835244 3.584358 -0.383857 26 6 0 5.139126 -0.645845 1.221781 27 6 0 3.981908 -0.108051 -0.832019 28 6 0 6.341863 -0.258893 0.652611 29 6 0 5.179297 0.280062 -1.412969 30 6 0 6.366930 0.207641 -0.670668 31 6 0 7.604545 0.605913 -1.262784 32 1 0 -1.531696 -2.009324 1.068488 33 1 0 -0.329678 1.063316 1.196395 34 1 0 -1.763210 0.383646 2.000263 35 1 0 -0.133373 -2.135619 -1.652290 36 1 0 -1.793942 -2.674864 -1.328521 37 1 0 -0.424953 -3.511917 -0.571097 38 1 0 -0.984559 1.224248 -1.279152 39 1 0 -2.686339 0.080433 -2.518309 40 1 0 -5.988808 -1.266210 0.920314 41 1 0 -5.089215 -0.205171 -3.151712 42 1 0 -3.685191 2.035966 2.223798 43 1 0 3.094480 -1.210515 3.240057 44 1 0 -2.900070 4.327747 -1.166274 45 1 0 5.136998 -1.019463 2.240743 46 1 0 3.056240 -0.054330 -1.394943 47 1 0 7.263713 -0.320154 1.221969 48 1 0 5.202750 0.640942 -2.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546387 4.266723 6.301646 0.000000 5 N 4.998370 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819711 7 N 5.870437 4.594912 6.344750 2.787847 1.350815 8 N 7.094315 4.641355 5.845244 4.734813 2.188177 9 N 9.345412 12.815769 15.676609 9.420780 11.088910 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593841 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112570 6.391455 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883532 3.513152 5.730096 4.167512 1.340834 22 C 1.712618 6.012918 10.143153 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079523 6.601708 25 C 7.016881 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453745 7.751402 27 C 4.966721 8.026111 10.984006 4.781703 6.661519 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386912 12.191236 5.952833 7.821770 30 C 6.759673 10.293580 13.391769 7.157076 8.805790 31 C 8.184272 11.679873 14.638366 8.381191 10.045619 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565365 2.075257 34 H 3.292178 2.292313 6.380721 3.357084 2.058581 35 H 4.400367 4.960453 6.932770 2.532555 5.180698 36 H 4.822497 3.921075 5.456998 3.124470 5.120378 37 H 3.893423 4.634322 7.088419 3.854440 5.911095 38 H 5.145706 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331556 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089600 5.748985 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074017 6.612439 44 H 7.958818 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959602 8.008250 46 H 4.892907 7.391560 10.046690 3.844936 5.982876 47 H 6.781244 10.861348 14.483855 8.413124 9.690663 48 H 7.109330 9.854706 12.292001 6.109311 8.119361 6 7 8 9 10 6 N 0.000000 7 N 5.116442 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705936 12.821562 0.000000 10 C 3.190636 2.945205 4.382875 10.306592 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381878 1.549781 13 C 4.631071 3.311403 4.125341 11.732350 1.531776 14 C 3.005328 5.364983 6.865020 10.069392 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295948 12.857703 2.570216 17 C 5.440478 3.593330 4.419224 12.084299 2.544848 18 C 1.375787 5.981899 7.792354 6.859242 4.381874 19 C 6.831901 5.041404 4.743088 14.145606 3.860762 20 C 6.782831 4.580415 4.854477 13.433752 3.839953 21 C 6.063982 2.199277 1.324018 12.357176 3.507060 22 C 2.314894 6.420806 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986550 14.383587 4.326882 24 C 2.448881 6.707904 8.676404 5.391770 5.483912 25 C 6.430244 1.323550 1.353589 11.829845 4.039280 26 C 3.734634 7.908867 9.797711 4.832220 6.781080 27 C 2.827770 6.492975 8.628826 4.832619 5.528865 28 C 4.870018 8.770230 10.740965 3.509772 7.875786 29 C 4.211877 7.512653 9.682230 3.509991 6.822331 30 C 5.063325 8.595676 10.690741 2.592111 7.896368 31 C 6.457771 9.730009 11.842444 1.163507 9.212530 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997234 2.717273 4.209217 9.414396 2.165401 34 H 4.020367 3.298785 3.917583 11.044460 2.202767 35 H 2.764022 5.292034 7.051114 9.268222 2.818814 36 H 4.039420 5.459980 6.747355 11.021162 2.763028 37 H 3.252517 6.374582 7.829926 10.138470 3.497047 38 H 3.751707 1.945940 4.034375 9.612815 1.929712 39 H 5.198541 3.498034 4.753674 11.357116 2.708862 40 H 7.576367 5.866061 5.271755 15.004219 4.724331 41 H 7.518579 5.170312 5.458692 13.820469 4.711520 42 H 6.401229 3.227051 2.154068 12.969384 3.907832 43 H 3.358744 7.255675 8.681538 7.738358 5.765998 44 H 7.142052 2.102564 2.149592 12.017248 4.873372 45 H 4.093717 8.330628 10.071046 5.636205 7.081814 46 H 2.451905 5.724653 7.913685 5.653692 4.736428 47 H 5.836861 9.731906 11.644292 3.490803 8.861387 48 H 4.845709 7.640607 9.859580 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525302 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153826 6.678339 8.287732 6.582858 4.722098 27 C 5.200116 5.759671 6.970134 5.365707 4.115425 28 C 7.343974 7.804672 9.381881 7.655478 5.970183 29 C 6.561702 7.031634 8.235471 6.632369 5.500952 30 C 7.521938 7.961420 9.361828 7.679709 6.298334 31 C 8.895119 9.284001 10.655555 8.982834 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363116 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339612 6.865950 8.569701 6.883046 4.849196 46 H 4.546126 5.144334 6.109917 4.615885 3.708377 47 H 8.285434 8.716950 10.374167 8.627445 6.868296 48 H 7.026932 7.458859 8.474969 6.967872 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838652 4.145974 4.710839 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601332 4.081839 7.278765 5.196785 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449036 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056604 3.777494 11.648707 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979153 30 C 10.413028 9.855470 4.267171 11.730552 11.230192 31 C 11.752569 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909498 4.161985 4.710932 4.189727 5.156945 35 H 4.552304 3.809454 4.074757 5.574070 4.968759 36 H 3.364310 2.985234 5.339777 4.150924 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591605 7.107785 3.979089 5.090568 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482120 4.606840 7.994554 5.956905 5.141092 45 H 9.245343 9.484007 2.740934 10.617536 10.833430 46 H 7.273104 6.486971 2.665758 8.524216 7.850020 47 H 11.233636 11.093890 4.655401 12.600033 12.476178 48 H 9.695560 8.687903 4.628098 10.914047 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857943 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998846 0.000000 26 C 8.954561 3.030227 11.058678 1.403573 9.168602 27 C 7.979814 3.768085 9.669157 1.403586 7.765842 28 C 10.001072 4.411828 12.147705 2.425106 10.003206 29 C 9.135326 4.951213 10.891638 2.425923 8.729851 30 C 10.085423 5.212707 12.075196 2.799659 9.806350 31 C 11.320513 6.617609 13.334541 4.228263 10.891870 32 H 4.797423 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628422 3.889822 34 H 2.645932 4.495237 5.140691 5.978558 4.132535 35 H 6.304372 4.871089 5.720390 4.863593 6.451912 36 H 5.961848 5.803233 4.323602 6.375077 6.415182 37 H 6.875980 4.698005 5.949083 5.370864 7.496779 38 H 3.671569 5.579666 5.076559 5.535321 3.129969 39 H 4.555890 7.206186 3.375134 7.309503 4.105551 40 H 4.635721 8.529859 2.164046 9.964689 5.930754 41 H 5.521438 9.389663 2.146654 9.745893 5.205953 42 H 1.080770 6.920716 4.803143 8.245166 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478671 5.778037 8.577866 1.081206 45 H 9.134327 2.739034 11.322260 2.164496 9.572895 46 H 7.321251 4.028629 8.747729 2.148060 6.997994 47 H 10.884313 5.077076 13.148076 3.409861 10.945904 48 H 9.437106 5.892748 11.026525 3.411013 8.802585 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729720 4.906765 6.823005 6.145818 7.004475 34 H 7.021975 6.424171 8.241434 7.736878 8.559442 35 H 6.186999 4.660409 7.124840 5.840997 6.979140 36 H 7.660834 6.339991 8.715108 7.573954 8.679944 37 H 6.510588 5.574478 7.607195 6.818759 7.744334 38 H 6.873968 5.161468 7.720614 6.237188 7.446351 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149290 10.189563 12.374644 11.513546 12.544630 41 H 11.132861 9.363530 12.047626 10.425978 11.728993 42 H 9.277107 8.527558 10.405615 9.741069 10.619127 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750286 8.194489 10.476589 9.039954 10.153728 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319175 3.301867 0.000000 34 H 9.922284 2.578393 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726967 0.000000 36 H 9.954866 2.501473 4.742705 4.520645 1.775697 37 H 9.050292 2.484130 4.905697 4.855743 1.774315 38 H 8.611348 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621861 3.489772 40 H 13.894244 4.521065 6.126064 4.663046 6.454478 41 H 12.859139 5.806979 6.570258 6.160508 5.525873 42 H 11.902077 4.726168 3.641576 2.544433 6.711304 43 H 6.626891 5.172553 4.590394 5.260760 5.933794 44 H 11.144877 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842915 5.942489 7.045525 6.646677 46 H 4.597876 5.562341 4.407789 5.911543 3.817279 47 H 2.673530 8.957458 7.718435 9.087707 8.140894 48 H 2.673378 8.041150 6.631933 8.262794 6.066147 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195782 7.015668 4.496995 5.225839 4.232031 43 H 6.849299 5.675188 6.556667 8.260944 9.374990 44 H 7.091290 8.242619 3.648784 4.462438 6.722091 45 H 7.969813 6.712233 7.409275 9.222957 11.206604 46 H 5.513245 4.975172 4.239838 5.852975 9.414986 47 H 9.700039 8.515751 8.756414 10.637372 13.289670 48 H 7.821470 7.238522 6.321550 7.909400 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411254 4.166685 9.274844 0.000000 45 H 11.589524 9.336324 2.281888 10.236937 0.000000 46 H 8.334112 7.931678 4.777181 7.398142 4.298749 47 H 13.104852 11.244264 4.716771 11.428437 2.459644 48 H 10.351439 10.132027 6.331948 8.992282 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056025323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513376501 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3472 809. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001700 -0.000001370 2 9 0.000000799 -0.000001154 0.000000966 3 9 -0.000000657 0.000000894 0.000002582 4 8 -0.000000558 0.000000746 0.000000544 5 7 0.000000355 -0.000000501 0.000002226 6 7 0.000000160 -0.000000168 -0.000001376 7 7 -0.000000173 0.000000179 0.000002643 8 7 0.000000258 -0.000000387 0.000003931 9 7 -0.000000778 0.000001153 -0.000003260 10 6 -0.000000018 0.000000044 0.000000576 11 6 0.000000152 -0.000000198 -0.000000598 12 6 0.000000468 -0.000000674 0.000001159 13 6 -0.000000194 0.000000261 0.000001089 14 6 -0.000000376 0.000000542 -0.000001245 15 6 0.000000394 -0.000000598 -0.000001066 16 6 0.000000234 -0.000000339 0.000001313 17 6 -0.000000787 0.000001104 0.000001435 18 6 0.000000524 -0.000000688 -0.000001768 19 6 0.000000092 -0.000000146 0.000001789 20 6 -0.000000952 0.000001326 0.000001932 21 6 0.000000633 -0.000000937 0.000003078 22 6 0.000001101 -0.000001536 -0.000001861 23 6 -0.000000503 0.000000696 0.000002088 24 6 0.000000231 -0.000000308 -0.000002121 25 6 -0.000000183 0.000000199 0.000003590 26 6 0.000000528 -0.000000775 -0.000002710 27 6 -0.000000362 0.000000531 -0.000001811 28 6 0.000000310 -0.000000405 -0.000002969 29 6 -0.000000648 0.000000922 -0.000002138 30 6 -0.000000294 0.000000456 -0.000002722 31 6 -0.000000553 0.000000838 -0.000003014 32 1 0.000000507 -0.000000712 -0.000000570 33 1 0.000000538 -0.000000786 0.000000859 34 1 0.000000912 -0.000001309 0.000001062 35 1 -0.000000722 0.000001044 -0.000001280 36 1 -0.000000573 0.000000828 -0.000000876 37 1 -0.000000227 0.000000349 -0.000002030 38 1 -0.000000566 0.000000796 0.000001259 39 1 -0.000001122 0.000001583 0.000001291 40 1 0.000000429 -0.000000638 0.000001917 41 1 -0.000001409 0.000001976 0.000002192 42 1 0.000000991 -0.000001457 0.000003002 43 1 0.000001470 -0.000002073 -0.000002149 44 1 -0.000000541 0.000000723 0.000004102 45 1 0.000001032 -0.000001422 -0.000002947 46 1 -0.000000615 0.000000901 -0.000001386 47 1 0.000000573 -0.000000760 -0.000003452 48 1 -0.000001087 0.000001581 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004102 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000008 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -3.68D-11 DEPred=-1.26D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00246 0.00347 0.00364 0.00615 Eigenvalues --- 0.00708 0.01029 0.01246 0.01453 0.01534 Eigenvalues --- 0.01821 0.01885 0.01921 0.02049 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02171 0.02175 Eigenvalues --- 0.02184 0.02197 0.02203 0.02210 0.02222 Eigenvalues --- 0.02242 0.02244 0.02256 0.02271 0.02468 Eigenvalues --- 0.02489 0.02511 0.02790 0.03470 0.04035 Eigenvalues --- 0.04895 0.05056 0.05292 0.05612 0.05641 Eigenvalues --- 0.05681 0.05872 0.06232 0.06687 0.06747 Eigenvalues --- 0.07875 0.08349 0.08496 0.09151 0.12690 Eigenvalues --- 0.13730 0.15121 0.15540 0.15948 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16064 0.16102 0.16203 0.16360 0.17143 Eigenvalues --- 0.17527 0.19664 0.20550 0.21747 0.22093 Eigenvalues --- 0.22566 0.22756 0.23016 0.23871 0.24057 Eigenvalues --- 0.24398 0.24622 0.24928 0.25002 0.25009 Eigenvalues --- 0.25305 0.25509 0.25838 0.26617 0.27296 Eigenvalues --- 0.28082 0.28770 0.30104 0.31572 0.32097 Eigenvalues --- 0.32884 0.33704 0.34228 0.34372 0.34452 Eigenvalues --- 0.34468 0.34644 0.34888 0.34993 0.35342 Eigenvalues --- 0.35354 0.35424 0.35446 0.35488 0.35549 Eigenvalues --- 0.35579 0.35893 0.36005 0.36133 0.36374 Eigenvalues --- 0.36863 0.40911 0.41672 0.42301 0.42476 Eigenvalues --- 0.43051 0.44682 0.44937 0.45448 0.46198 Eigenvalues --- 0.46534 0.46780 0.47228 0.47452 0.47642 Eigenvalues --- 0.48712 0.49306 0.49581 0.49916 0.52194 Eigenvalues --- 0.52800 0.53715 0.55166 0.56255 0.61064 Eigenvalues --- 0.63666 0.67075 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.38491644D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37083306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000949 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 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0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000009 0.000004 NO Predicted change in Energy=-5.651420D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626969 2 9 0 -3.562398 -1.014989 1.752425 3 9 0 -6.953966 -0.905610 -1.479313 4 8 0 -0.769887 0.274415 -1.204642 5 7 0 -2.137340 1.986086 0.763338 6 7 0 1.555955 -1.068999 0.257763 7 7 0 -1.854314 2.696415 -0.350228 8 7 0 -3.725087 3.486006 0.631367 9 7 0 8.612470 0.930584 -1.744882 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873334 -1.583192 0.304559 12 6 0 -1.380404 0.793585 1.067041 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802354 -2.536711 -0.889498 15 6 0 0.488937 -1.406940 0.914056 16 6 0 -3.934269 -0.801754 0.468436 17 6 0 -3.417887 -0.209611 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972009 0.160036 20 6 0 -4.752579 -0.369370 -2.133829 21 6 0 -3.259337 2.458869 1.324973 22 6 0 2.411235 -1.234813 2.402463 23 6 0 -5.660631 -0.748166 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835237 3.584358 -0.383866 26 6 0 5.139126 -0.645858 1.221777 27 6 0 3.981904 -0.108035 -0.832012 28 6 0 6.341863 -0.258903 0.652608 29 6 0 5.179292 0.280082 -1.412961 30 6 0 6.366928 0.207647 -0.670665 31 6 0 7.604541 0.605923 -1.262780 32 1 0 -1.531697 -2.009325 1.068489 33 1 0 -0.329675 1.063314 1.196390 34 1 0 -1.763208 0.383649 2.000260 35 1 0 -0.133374 -2.135626 -1.652288 36 1 0 -1.793944 -2.674868 -1.328518 37 1 0 -0.424956 -3.511922 -0.571093 38 1 0 -0.984558 1.224242 -1.279158 39 1 0 -2.686341 0.080426 -2.518310 40 1 0 -5.988808 -1.266205 0.920320 41 1 0 -5.089219 -0.205177 -3.151709 42 1 0 -3.685185 2.035974 2.223794 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900062 4.327745 -1.166285 45 1 0 5.137000 -1.019490 2.240734 46 1 0 3.056234 -0.054304 -1.394933 47 1 0 7.263715 -0.320175 1.221963 48 1 0 5.202743 0.640975 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546390 4.266723 6.301646 0.000000 5 N 4.998374 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058257 4.819707 7 N 5.870442 4.594913 6.344751 2.787847 1.350815 8 N 7.094320 4.641357 5.845247 4.734813 2.188177 9 N 9.345411 12.815765 15.676610 9.420778 11.088898 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883536 3.513154 5.730098 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078320 5.079523 6.601702 25 C 7.016886 5.123134 6.190618 3.986862 2.087489 26 C 4.703081 8.725501 12.393799 6.453747 7.751403 27 C 4.966721 8.026106 10.984006 4.781698 6.661503 28 C 6.077430 9.993780 13.481186 7.369586 8.772064 29 C 6.285472 9.386907 12.191236 5.952828 7.821753 30 C 6.759673 10.293576 13.391769 7.157074 8.805781 31 C 8.184271 11.679869 14.638366 8.381189 10.045608 32 H 2.797564 2.362248 6.091838 3.311034 4.052558 33 H 3.242720 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932772 2.532554 5.180698 36 H 4.822496 3.921076 5.457000 3.124469 5.120378 37 H 3.893420 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779752 3.089602 5.748987 4.832827 2.128672 43 H 2.449533 6.823877 11.105705 6.074020 6.612440 44 H 7.958823 6.123918 6.627227 4.579149 3.128667 45 H 4.435732 8.713093 12.650818 6.959606 8.008258 46 H 4.892906 7.391554 10.046689 3.844928 5.982853 47 H 6.781244 10.861347 14.483856 8.413127 9.690666 48 H 7.109329 9.854700 12.292001 6.109304 8.119338 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705924 12.821547 0.000000 10 C 3.190634 2.945205 4.382876 10.306589 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381870 1.549781 13 C 4.631070 3.311404 4.125343 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069396 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151339 4.295951 12.857700 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544848 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041405 4.743091 14.145604 3.860762 20 C 6.782831 4.580416 4.854480 13.433752 3.839953 21 C 6.063978 2.199276 1.324018 12.357163 3.507060 22 C 2.314894 6.420808 7.942126 7.768187 4.752870 23 C 7.360570 5.196236 4.986554 14.383586 4.326882 24 C 2.448881 6.707898 8.676397 5.391770 5.483911 25 C 6.430240 1.323550 1.353589 11.829830 4.039280 26 C 3.734633 7.908869 9.797712 4.832220 6.781081 27 C 2.827771 6.492958 8.628808 4.832619 5.528860 28 C 4.870017 8.770228 10.740963 3.509772 7.875785 29 C 4.211877 7.512635 9.682210 3.509991 6.822326 30 C 5.063325 8.595665 10.690729 2.592111 7.896365 31 C 6.457771 9.729998 11.842430 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997229 2.717273 4.209217 9.414386 2.165401 34 H 4.020363 3.298785 3.917583 11.044452 2.202767 35 H 2.764023 5.292033 7.051115 9.268226 2.818814 36 H 4.039422 5.459980 6.747357 11.021166 2.763028 37 H 3.252519 6.374582 7.829928 10.138477 3.497047 38 H 3.751705 1.945939 4.034374 9.612809 1.929712 39 H 5.198542 3.498034 4.753675 11.357117 2.708862 40 H 7.576366 5.866063 5.271758 15.004217 4.724331 41 H 7.518579 5.170313 5.458695 13.820471 4.711520 42 H 6.401225 3.227051 2.154068 12.969371 3.907833 43 H 3.358744 7.255678 8.681539 7.738357 5.765999 44 H 7.142048 2.102564 2.149592 12.017233 4.873372 45 H 4.093716 8.330637 10.071055 5.636206 7.081816 46 H 2.451907 5.724626 7.913659 5.653692 4.736420 47 H 5.836860 9.731909 11.644294 3.490803 8.861389 48 H 4.845710 7.640581 9.859552 3.491151 7.146740 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525298 6.981924 5.317980 3.577937 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153826 6.678339 8.287732 6.582856 4.722097 27 C 5.200117 5.759659 6.970130 5.365715 4.115426 28 C 7.343974 7.804671 9.381881 7.655477 5.970183 29 C 6.561703 7.031622 8.235468 6.632377 5.500953 30 C 7.521939 7.961413 9.361826 7.679713 6.298334 31 C 8.895120 9.283993 10.655553 8.982838 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339610 6.865956 8.569702 6.883040 4.849194 46 H 4.546128 5.144316 6.109912 4.615897 3.708378 47 H 8.285434 8.716952 10.374168 8.627442 6.868295 48 H 7.026933 7.458842 8.474964 6.967882 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838649 4.145976 4.710841 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467749 9.231646 9.085137 25 C 4.601334 4.081841 7.278762 5.196787 4.729750 26 C 9.105951 9.076192 2.508231 10.472749 10.449037 27 C 8.052218 7.459984 2.478453 9.349475 8.834829 28 C 10.292109 10.056605 3.777494 11.648706 11.439540 29 C 9.368406 8.618608 3.758438 10.645422 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752566 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909497 4.161984 4.710929 4.189727 5.156944 35 H 4.552306 3.809456 4.074758 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150926 3.836322 37 H 4.554219 4.615819 4.323928 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591606 7.107782 3.979091 5.090569 43 H 7.566524 8.278674 2.219612 8.920998 9.547906 44 H 5.482122 4.606842 7.994551 5.956908 5.141094 45 H 9.245344 9.484008 2.740933 10.617537 10.833431 46 H 7.273099 6.486969 2.665758 8.524212 7.850018 47 H 11.233636 11.093891 4.655401 12.600033 12.476180 48 H 9.695556 8.687900 4.628097 10.914044 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857937 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229560 7.998840 0.000000 26 C 8.954561 3.030227 11.058679 1.403573 9.168603 27 C 7.979797 3.768084 9.669156 1.403586 7.765823 28 C 10.001070 4.411828 12.147705 2.425106 10.003204 29 C 9.135308 4.951212 10.891637 2.425923 8.729831 30 C 10.085412 5.212707 12.075195 2.799659 9.806338 31 C 11.320500 6.617609 13.334540 4.228263 10.891856 32 H 4.797424 4.233918 4.856192 5.688926 5.924343 33 H 3.247619 3.774731 6.101612 4.628416 3.889821 34 H 2.645932 4.495237 5.140690 5.978553 4.132535 35 H 6.304372 4.871089 5.720392 4.863595 6.451912 36 H 5.961850 5.803232 4.323604 6.375078 6.415183 37 H 6.875982 4.698003 5.949084 5.370867 7.496779 38 H 3.671569 5.579668 5.076560 5.535319 3.129969 39 H 4.555890 7.206188 3.375134 7.309504 4.105552 40 H 4.635724 8.529857 2.164046 9.964687 5.930757 41 H 5.521439 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920716 4.803144 8.245160 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443057 44 H 3.134987 8.478673 5.778040 8.577860 1.081206 45 H 9.134335 2.739036 11.322260 2.164496 9.572905 46 H 7.321227 4.028627 8.747727 2.148060 6.997967 47 H 10.884315 5.077076 13.148076 3.409861 10.945907 48 H 9.437082 5.892747 11.026523 3.411013 8.802557 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810464 6.134053 8.076501 7.512413 8.386173 33 H 5.729721 4.906749 6.823003 6.145802 7.004466 34 H 7.021975 6.424160 8.241432 7.736867 8.559435 35 H 6.186996 4.660418 7.124839 5.841006 6.979143 36 H 7.660832 6.339997 8.715107 7.573960 8.679947 37 H 6.510585 5.574490 7.607194 6.818771 7.744339 38 H 6.873970 5.161458 7.720614 6.237178 7.446346 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149289 10.189560 12.374642 11.513543 12.544628 41 H 11.132863 9.363530 12.047628 10.425979 11.728994 42 H 9.277108 8.527542 10.405612 9.741052 10.619116 43 H 2.927948 4.311003 4.259808 5.312148 5.292812 44 H 9.750288 8.194470 10.476588 9.039933 10.153716 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319165 3.301867 0.000000 34 H 9.922276 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287974 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050299 2.484130 4.905696 4.855743 1.774315 38 H 8.611342 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621860 3.489773 40 H 13.894241 4.521064 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525875 42 H 11.902065 4.726170 3.641575 2.544434 6.711305 43 H 6.626889 5.172553 4.590396 5.260760 5.933794 44 H 11.144863 6.857485 4.779710 5.184143 7.047405 45 H 4.583158 6.842913 5.942497 7.045530 6.646671 46 H 4.597876 5.562344 4.407766 5.911527 3.817294 47 H 2.673531 8.957457 7.718437 9.087708 8.140891 48 H 2.673378 8.041152 6.631912 8.262779 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821385 0.000000 39 H 3.131074 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732645 2.501317 4.303077 42 H 6.195785 7.015670 4.496995 5.225840 4.232034 43 H 6.849298 5.675186 6.556670 8.260946 9.374988 44 H 7.091291 8.242620 3.648784 4.462439 6.722095 45 H 7.969807 6.712223 7.409281 9.222959 11.206604 46 H 5.513256 4.975190 4.239821 5.852973 9.414982 47 H 9.700036 8.515747 8.756417 10.637374 13.289670 48 H 7.821480 7.238539 6.321536 7.909399 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585273 0.000000 44 H 5.411257 4.166685 9.274846 0.000000 45 H 11.589526 9.336332 2.281891 10.236946 0.000000 46 H 8.334112 7.931656 4.777178 7.398114 4.298749 47 H 13.104854 11.244265 4.716772 11.428440 2.459644 48 H 10.351440 10.132004 6.331945 8.992252 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056610179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513961427 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3394 3125. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001222 -0.000001679 -0.000001367 2 9 0.000000796 -0.000001150 0.000000936 3 9 -0.000000648 0.000000892 0.000002583 4 8 -0.000000556 0.000000777 0.000000588 5 7 0.000000469 -0.000000474 0.000002059 6 7 0.000000263 -0.000000135 -0.000001393 7 7 -0.000000268 0.000000071 0.000002860 8 7 0.000000138 -0.000000292 0.000003880 9 7 -0.000000743 0.000001162 -0.000003279 10 6 -0.000000048 0.000000084 0.000000561 11 6 0.000000142 -0.000000203 -0.000000596 12 6 0.000000396 -0.000000566 0.000001173 13 6 -0.000000231 0.000000239 0.000001093 14 6 -0.000000380 0.000000524 -0.000001257 15 6 0.000000280 -0.000000658 -0.000001014 16 6 0.000000265 -0.000000337 0.000001303 17 6 -0.000000769 0.000001102 0.000001474 18 6 0.000000623 -0.000000688 -0.000001678 19 6 0.000000138 -0.000000153 0.000001827 20 6 -0.000000934 0.000001333 0.000001923 21 6 0.000000758 -0.000001047 0.000003081 22 6 0.000001108 -0.000001512 -0.000001985 23 6 -0.000000545 0.000000697 0.000002063 24 6 0.000000158 -0.000000312 -0.000002135 25 6 -0.000000102 0.000000204 0.000003550 26 6 0.000000452 -0.000000766 -0.000002725 27 6 -0.000000345 0.000000506 -0.000001763 28 6 0.000000334 -0.000000425 -0.000002873 29 6 -0.000000769 0.000000900 -0.000002183 30 6 -0.000000312 0.000000449 -0.000002720 31 6 -0.000000493 0.000000854 -0.000003034 32 1 0.000000518 -0.000000709 -0.000000580 33 1 0.000000534 -0.000000811 0.000000859 34 1 0.000000929 -0.000001312 0.000001060 35 1 -0.000000714 0.000001048 -0.000001290 36 1 -0.000000570 0.000000831 -0.000000872 37 1 -0.000000227 0.000000349 -0.000002025 38 1 -0.000000562 0.000000778 0.000001238 39 1 -0.000001132 0.000001588 0.000001288 40 1 0.000000416 -0.000000642 0.000001912 41 1 -0.000001414 0.000001978 0.000002188 42 1 0.000000966 -0.000001464 0.000003031 43 1 0.000001448 -0.000002079 -0.000002159 44 1 -0.000000554 0.000000734 0.000004106 45 1 0.000001043 -0.000001395 -0.000002937 46 1 -0.000000591 0.000000884 -0.000001392 47 1 0.000000580 -0.000000736 -0.000003449 48 1 -0.000001067 0.000001563 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000039 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 Trust test= 0.00D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00223 0.00362 0.00391 0.00633 Eigenvalues --- 0.00702 0.01029 0.01268 0.01449 0.01534 Eigenvalues --- 0.01822 0.01886 0.01921 0.02049 0.02060 Eigenvalues --- 0.02123 0.02130 0.02168 0.02170 0.02178 Eigenvalues --- 0.02185 0.02197 0.02204 0.02213 0.02223 Eigenvalues --- 0.02242 0.02244 0.02256 0.02271 0.02470 Eigenvalues --- 0.02486 0.02511 0.02793 0.03469 0.04050 Eigenvalues --- 0.04896 0.05060 0.05309 0.05622 0.05642 Eigenvalues --- 0.05680 0.05865 0.06239 0.06697 0.06750 Eigenvalues --- 0.07871 0.08356 0.08515 0.09171 0.12767 Eigenvalues --- 0.14336 0.15142 0.15592 0.15949 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16018 Eigenvalues --- 0.16059 0.16102 0.16223 0.16351 0.17159 Eigenvalues --- 0.17581 0.19625 0.20539 0.21780 0.22083 Eigenvalues --- 0.22574 0.22758 0.23153 0.23941 0.24047 Eigenvalues --- 0.24447 0.24643 0.24929 0.25002 0.25016 Eigenvalues --- 0.25312 0.25539 0.25874 0.26642 0.27338 Eigenvalues --- 0.28098 0.28775 0.30134 0.31609 0.32139 Eigenvalues --- 0.32936 0.33712 0.34231 0.34452 0.34458 Eigenvalues --- 0.34550 0.34637 0.34896 0.35097 0.35342 Eigenvalues --- 0.35355 0.35445 0.35449 0.35505 0.35577 Eigenvalues --- 0.35589 0.35894 0.35994 0.36162 0.36380 Eigenvalues --- 0.36903 0.41219 0.41800 0.42308 0.42704 Eigenvalues --- 0.43066 0.44721 0.44991 0.45470 0.46199 Eigenvalues --- 0.46537 0.46894 0.47343 0.47509 0.47709 Eigenvalues --- 0.48749 0.49460 0.49558 0.50213 0.52242 Eigenvalues --- 0.52848 0.53683 0.55414 0.56321 0.61351 Eigenvalues --- 0.63638 0.67334 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.41041109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02901898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009452 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000597 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-3.313291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634536 2.626973 2 9 0 -3.562411 -1.015035 1.752399 3 9 0 -6.953941 -0.905628 -1.479379 4 8 0 -0.769882 0.274483 -1.204596 5 7 0 -2.137391 1.986081 0.763405 6 7 0 1.555970 -1.068990 0.257757 7 7 0 -1.854360 2.696446 -0.350137 8 7 0 -3.725181 3.485957 0.631433 9 7 0 8.612514 0.930438 -1.744938 10 6 0 -1.497536 -0.216550 -0.102413 11 6 0 -0.873323 -1.583165 0.304551 12 6 0 -1.380437 0.793587 1.067088 13 6 0 -2.971687 -0.418595 -0.466272 14 6 0 -0.802332 -2.536658 -0.889525 15 6 0 0.488947 -1.406909 0.914051 16 6 0 -3.934270 -0.801775 0.468410 17 6 0 -3.417868 -0.209565 -1.772301 18 6 0 2.655422 -0.964841 1.078214 19 6 0 -5.274552 -0.972044 0.159989 20 6 0 -4.752553 -0.369336 -2.133853 21 6 0 -3.259416 2.458816 1.325025 22 6 0 2.411237 -1.234748 2.402465 23 6 0 -5.660612 -0.748173 -1.155064 24 6 0 3.942469 -0.572231 0.491994 25 6 0 -2.835308 3.584360 -0.383776 26 6 0 5.139125 -0.645736 1.221810 27 6 0 3.981947 -0.108190 -0.832076 28 6 0 6.341867 -0.258817 0.652629 29 6 0 5.179341 0.279889 -1.413037 30 6 0 6.366958 0.207574 -0.670700 31 6 0 7.604579 0.605810 -1.262827 32 1 0 -1.531681 -2.009321 1.068474 33 1 0 -0.329714 1.063332 1.196452 34 1 0 -1.763240 0.383624 2.000296 35 1 0 -0.133362 -2.135548 -1.652310 36 1 0 -1.793922 -2.674822 -1.328544 37 1 0 -0.424918 -3.511870 -0.571142 38 1 0 -0.984568 1.224308 -1.279095 39 1 0 -2.686319 0.080503 -2.518297 40 1 0 -5.988808 -1.266270 0.920257 41 1 0 -5.089183 -0.205121 -3.151733 42 1 0 -3.685272 2.035885 2.223825 43 1 0 3.094475 -1.210445 3.240064 44 1 0 -2.900137 4.327766 -1.166178 45 1 0 5.136981 -1.019237 2.240815 46 1 0 3.056292 -0.054550 -1.395028 47 1 0 7.263704 -0.319993 1.222018 48 1 0 5.202812 0.640659 -2.436392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686026 0.000000 4 O 4.546350 4.266720 6.301647 0.000000 5 N 4.998323 3.466337 6.049067 2.944941 0.000000 6 N 2.562184 5.332419 8.686939 3.058265 4.819757 7 N 5.870385 4.594908 6.344749 2.787848 1.350814 8 N 7.094272 4.641334 5.845206 4.734803 2.188177 9 N 9.345416 12.815812 15.676613 9.420807 11.089032 10 C 3.815998 2.888185 5.669499 1.409043 2.451661 11 C 2.840378 3.106481 6.373020 2.395638 3.814175 12 C 3.593796 2.915780 6.358913 2.408899 1.444730 13 C 4.998066 2.372171 4.137866 2.423515 2.826769 14 C 3.952723 4.112558 6.391438 2.828929 4.996972 15 C 1.749287 4.155705 7.834307 2.983353 4.293335 16 C 5.234477 1.353657 3.594868 3.737732 3.329856 17 C 6.232837 3.618450 3.615814 2.751077 3.590305 18 C 2.536820 6.254478 9.944076 4.298820 5.637207 19 C 6.553966 2.338599 2.347826 4.869083 4.353894 20 C 7.393714 4.115376 2.358400 4.140011 4.558637 21 C 5.883491 3.513132 5.730068 4.167503 1.340835 22 C 1.712617 6.012929 10.143154 5.040653 5.809498 23 C 7.505220 3.595414 1.342636 4.996751 4.854869 24 C 3.975864 7.622855 11.078322 5.079527 6.601766 25 C 7.016831 5.123120 6.190596 3.986856 2.087488 26 C 4.703081 8.725516 12.393797 6.453728 7.751405 27 C 4.966725 8.026158 10.984014 4.781746 6.661669 28 C 6.077431 9.993802 13.481184 7.369577 8.772095 29 C 6.285477 9.386961 12.191242 5.952876 7.821928 30 C 6.759677 10.293617 13.391771 7.157095 8.805890 31 C 8.184276 11.679914 14.638369 8.381215 10.045732 32 H 2.797571 2.362250 6.091847 3.311034 4.052554 33 H 3.242660 3.883171 7.410618 2.565358 2.075257 34 H 3.292140 2.292316 6.380727 3.357083 2.058581 35 H 4.400388 4.960440 6.932741 2.532559 5.180698 36 H 4.822514 3.921053 5.456977 3.124487 5.120375 37 H 3.893462 4.634316 7.088409 3.854443 5.911095 38 H 5.145663 4.566167 6.341147 0.976631 2.465989 39 H 6.426518 4.495174 4.501600 2.331560 3.834334 40 H 6.972107 2.577398 2.611474 5.841756 5.043392 41 H 8.346433 5.199760 2.600923 4.762114 5.370544 42 H 5.779713 3.089571 5.748949 4.832816 2.128672 43 H 2.449529 6.823889 11.105707 6.073983 6.612416 44 H 7.958767 6.123905 6.627203 4.579144 3.128667 45 H 4.435731 8.713093 12.650816 6.959569 8.008194 46 H 4.892911 7.391620 10.046701 3.845014 5.983088 47 H 6.781244 10.861360 14.483851 8.413106 9.690660 48 H 7.109335 9.854767 12.292010 6.109376 8.119571 6 7 8 9 10 6 N 0.000000 7 N 5.116482 0.000000 8 N 6.984105 2.255388 0.000000 9 N 7.602849 10.706060 12.821721 0.000000 10 C 3.190654 2.945205 4.382863 10.306628 0.000000 11 C 2.483552 4.439158 5.825456 10.024955 1.556566 12 C 3.570252 2.419504 3.596730 10.381970 1.549781 13 C 4.631081 3.311402 4.125316 11.732374 1.531775 14 C 3.005311 5.364986 6.865002 10.069350 2.546715 15 C 1.297479 4.891500 6.463658 8.861477 2.529084 16 C 5.500774 4.151336 4.295921 12.857732 2.570214 17 C 5.440479 3.593328 4.419192 12.084307 2.544848 18 C 1.375788 5.981919 7.792388 6.859243 4.381881 19 C 6.831909 5.041403 4.743056 14.145628 3.860761 20 C 6.782830 4.580413 4.854440 13.433752 3.839952 21 C 6.064027 2.199277 1.324018 12.357320 3.507048 22 C 2.314893 6.420780 7.942117 7.768193 4.752856 23 C 7.360574 5.196235 4.986514 14.383596 4.326881 24 C 2.448880 6.707955 8.676473 5.391772 5.483930 25 C 6.430284 1.323549 1.353590 11.829992 4.039272 26 C 3.734640 7.908858 9.797721 4.832221 6.781079 27 C 2.827762 6.493130 8.628996 4.832620 5.528914 28 C 4.870022 8.770249 10.741007 3.509771 7.875793 29 C 4.211870 7.512820 9.682419 3.509993 6.822381 30 C 5.063324 8.595774 10.690866 2.592112 7.896398 31 C 6.457770 9.730123 11.842589 1.163507 9.212564 32 H 3.327923 4.925527 5.933003 10.929875 2.141534 33 H 2.997290 2.717268 4.209222 9.414504 2.165400 34 H 4.020409 3.298785 3.917583 11.044549 2.202769 35 H 2.764009 5.292037 7.051096 9.268183 2.818813 36 H 4.039409 5.459986 6.747330 11.021125 2.763031 37 H 3.252484 6.374585 7.829910 10.138396 3.497048 38 H 3.751728 1.945942 4.034369 9.612875 1.929712 39 H 5.198541 3.498032 4.753646 11.357117 2.708864 40 H 7.576378 5.866061 5.271725 15.004246 4.724329 41 H 7.518574 5.170310 5.458654 13.820459 4.711519 42 H 6.401272 3.227051 2.154069 12.969527 3.907817 43 H 3.358744 7.255640 8.681523 7.738370 5.765982 44 H 7.142090 2.102564 2.149592 12.017402 4.873365 45 H 4.093731 8.330557 10.070988 5.636203 7.081796 46 H 2.451887 5.724883 7.913918 5.653693 4.736501 47 H 5.836867 9.731889 11.644296 3.490802 8.861385 48 H 4.845698 7.640838 9.859834 3.491153 7.146813 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502776 2.891401 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395358 3.829210 4.486606 17 C 3.560169 3.635873 1.395881 3.610497 4.890125 18 C 3.665095 4.402312 5.860732 4.277695 2.217203 19 C 4.445805 4.370859 2.449836 4.852860 5.828862 20 C 4.740003 4.792659 2.440234 4.674386 6.151390 21 C 4.803376 2.523902 3.401622 5.991349 5.400274 22 C 3.912923 4.502684 6.153992 4.781129 2.437255 23 C 5.074035 5.063090 2.795242 5.183829 6.521675 24 C 4.924325 5.525353 6.981936 5.317961 3.577938 25 C 5.570144 3.465555 4.006127 6.469594 6.135780 26 C 6.153833 6.678344 8.287730 6.582874 4.722103 27 C 5.200108 5.759791 6.970164 5.365639 4.115420 28 C 7.343979 7.804698 9.381884 7.655480 5.970187 29 C 6.561694 7.031757 8.235503 6.632301 5.500948 30 C 7.521937 7.961498 9.361846 7.679676 6.298334 31 C 8.895117 9.284087 10.655576 8.982796 7.708571 32 H 1.094815 2.806986 2.638081 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187433 2.617641 34 H 2.745134 1.088800 2.861443 4.219296 3.075432 35 H 2.163788 4.186903 3.522882 1.090986 2.739415 36 H 2.169382 4.235550 2.687230 1.093196 3.442140 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418017 2.703415 3.785477 3.728865 39 H 3.744760 3.881856 2.131043 3.612733 4.906702 40 H 5.162141 5.049916 3.426957 5.638150 6.479284 41 H 5.623023 5.705319 3.426524 5.378731 7.006456 42 H 4.968721 2.862448 3.710835 6.237983 5.567085 43 H 4.949705 5.363097 7.152781 5.830733 3.498244 44 H 6.419511 4.448301 4.798221 7.183149 6.978519 45 H 6.339628 6.865909 8.569690 6.883098 4.849208 46 H 4.546109 5.144503 6.109962 4.615774 3.708367 47 H 8.285442 8.716951 10.374163 8.627465 6.868301 48 H 7.026918 7.459016 8.475012 6.967776 6.135025 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619856 6.751351 0.000000 19 C 1.385810 2.786107 7.982962 0.000000 20 C 2.761950 1.391988 8.096302 2.428467 0.000000 21 C 3.438121 4.091307 6.838689 4.145947 4.710811 22 C 6.647818 7.242799 1.373359 8.010559 8.523321 23 C 2.370400 2.387672 8.613414 1.388713 1.387847 24 C 7.880119 7.709289 1.467749 9.231660 9.085134 25 C 4.601318 4.081819 7.278789 5.196769 4.729727 26 C 9.105957 9.076182 2.508232 10.472755 10.449027 27 C 8.052256 7.459998 2.478453 9.349503 8.834836 28 C 10.292120 10.056597 3.777495 11.648715 11.439531 29 C 9.368445 8.618622 3.758438 10.645451 9.979158 30 C 10.413053 9.855474 4.267172 11.730571 11.230191 31 C 11.752596 11.064301 5.695751 13.053200 12.426114 32 H 2.755119 3.855752 4.315422 3.988781 4.828920 33 H 4.123287 4.468832 3.610887 5.446873 5.718827 34 H 2.909504 4.161989 4.710963 4.189734 5.156949 35 H 4.552286 3.809434 4.074756 5.574047 4.968734 36 H 3.364289 2.985233 5.339773 4.150900 3.836312 37 H 4.554211 4.615816 4.323913 5.523062 5.571895 38 H 3.982402 2.867088 4.857861 5.029799 4.179476 39 H 3.355029 1.084350 6.523944 3.870403 2.149297 40 H 2.154309 3.869913 8.650926 1.083854 3.414734 41 H 3.846460 2.167059 8.857118 3.404414 1.084604 42 H 3.346012 4.591576 7.107825 3.979053 5.090534 43 H 7.566528 8.278658 2.219613 8.921004 9.547895 44 H 5.482107 4.606821 7.994574 5.956890 5.141070 45 H 9.245340 9.483993 2.740937 10.617536 10.833420 46 H 7.273150 6.486996 2.665756 8.524249 7.850033 47 H 11.233640 11.093878 4.655402 12.600037 12.476167 48 H 9.695606 8.687924 4.628097 10.914080 10.011040 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711832 8.834450 0.000000 24 C 7.858011 2.536435 9.744892 0.000000 25 C 2.089669 7.649390 5.229538 7.998905 0.000000 26 C 8.954574 3.030224 11.058677 1.403573 9.168598 27 C 7.979972 3.768092 9.669170 1.403586 7.766007 28 C 10.001115 4.411828 12.147705 2.425107 10.003234 29 C 9.135499 4.951221 10.891651 2.425924 8.730035 30 C 10.085539 5.212712 12.075202 2.799661 9.806463 31 C 11.320645 6.617615 13.334549 4.228265 10.892003 32 H 4.797410 4.233921 4.856201 5.688926 5.924335 33 H 3.247624 3.774712 6.101611 4.628485 3.889821 34 H 2.645932 4.495234 5.140697 5.978608 4.132534 35 H 6.304358 4.871101 5.720363 4.863580 6.451902 36 H 5.961824 5.803240 4.323583 6.375063 6.415172 37 H 6.875967 4.698020 5.949074 5.370829 7.496771 38 H 3.671565 5.579635 5.076559 5.535342 3.129965 39 H 4.555869 7.206168 3.375134 7.309497 4.105532 40 H 4.635696 8.529870 2.164046 9.964706 5.930740 41 H 5.521410 9.389651 2.146655 9.745884 5.205930 42 H 1.080771 6.920720 4.803107 8.245237 3.149571 43 H 7.583060 1.081193 9.807263 2.945895 8.443027 44 H 3.134987 8.478647 5.778018 8.577923 1.081206 45 H 9.134277 2.739025 11.322256 2.164497 9.572825 46 H 7.321467 4.028637 8.747749 2.148059 6.998232 47 H 10.884321 5.077073 13.148072 3.409862 10.945894 48 H 9.437334 5.892757 11.026543 3.411013 8.802840 26 27 28 29 30 26 C 0.000000 27 C 2.417945 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810471 6.134043 8.076506 7.512403 8.386170 33 H 5.729725 4.906914 6.823036 6.145967 7.004570 34 H 7.021984 6.424281 8.241463 7.736992 8.559518 35 H 6.187021 4.660337 7.124848 5.840925 6.979108 36 H 7.660850 6.339932 8.715112 7.573893 8.679915 37 H 6.510604 5.574368 7.607190 6.818647 7.744272 38 H 6.873951 5.161556 7.720614 6.237279 7.446398 39 H 8.703643 6.880751 9.574866 7.945437 9.240757 40 H 11.149299 10.189592 12.374657 11.513576 12.544653 41 H 11.132848 9.363526 12.047613 10.425972 11.728982 42 H 9.277127 8.527710 10.405663 9.741235 10.619243 43 H 2.927940 4.311019 4.259808 5.312166 5.292825 44 H 9.750278 8.194657 10.476614 9.040145 10.153843 45 H 1.085301 3.406870 2.133617 3.878164 3.390402 46 H 3.396400 1.084726 3.876807 2.149305 3.399099 47 H 2.149406 3.877381 1.085232 3.412908 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784943 0.000000 33 H 8.319278 3.301863 0.000000 34 H 9.922368 2.578391 1.778529 0.000000 35 H 8.218423 3.061681 4.287987 4.726972 0.000000 36 H 9.954832 2.501471 4.742711 4.520643 1.775696 37 H 9.050223 2.484133 4.905703 4.855746 1.774315 38 H 8.611403 4.033208 2.565751 3.473828 3.486039 39 H 10.380498 4.308768 4.507649 4.621865 3.489757 40 H 13.894269 4.521070 6.126065 4.663052 6.454455 41 H 12.859128 5.806988 6.570254 6.160513 5.525846 42 H 11.902209 4.726149 3.641582 2.544432 6.711284 43 H 6.626903 5.172555 4.590369 5.260749 5.933808 44 H 11.145015 6.857478 4.779709 5.184143 7.047396 45 H 4.583156 6.842931 5.942436 7.045490 6.646736 46 H 4.597877 5.562325 4.408000 5.911693 3.817151 47 H 2.673530 8.957466 7.718435 9.087712 8.140921 48 H 2.673379 8.041136 6.632123 8.262939 6.066042 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982551 4.821388 0.000000 39 H 3.131087 4.670171 2.395802 0.000000 40 H 4.963688 6.182545 6.006874 4.954179 0.000000 41 H 4.503575 6.272911 4.732642 2.501315 4.303076 42 H 6.195748 7.015649 4.496988 5.225815 4.231996 43 H 6.849307 5.675207 6.556631 8.260923 9.375002 44 H 7.091284 8.242612 3.648781 4.462419 6.722078 45 H 7.969862 6.712305 7.409226 9.222939 11.206609 46 H 5.513149 4.975004 4.239985 5.852995 9.415022 47 H 9.700060 8.515773 8.756394 10.637355 13.289679 48 H 7.821382 7.238370 6.321682 7.909417 11.838743 41 42 43 44 45 41 H 0.000000 42 H 5.990801 0.000000 43 H 10.432546 7.585273 0.000000 44 H 5.411230 4.166686 9.274811 0.000000 45 H 11.589512 9.336284 2.281861 10.236860 0.000000 46 H 8.334113 7.931878 4.777199 7.398385 4.298749 47 H 13.104836 11.244280 4.716765 11.428421 2.459641 48 H 10.351436 10.132241 6.331968 8.992551 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865724 0.0628208 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052392283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509742521 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000004 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000963 -0.000001731 -0.000001654 2 9 0.000000609 -0.000001209 0.000000903 3 9 -0.000000837 0.000000842 0.000002567 4 8 -0.000000446 0.000000539 0.000000028 5 7 0.000000065 -0.000000835 0.000002672 6 7 0.000000218 -0.000000014 -0.000001347 7 7 0.000000013 0.000000257 0.000002275 8 7 0.000000642 -0.000000433 0.000003760 9 7 -0.000000891 0.000001157 -0.000003244 10 6 0.000000160 -0.000000313 0.000001003 11 6 0.000000076 0.000000110 -0.000000736 12 6 0.000000838 -0.000000564 0.000001219 13 6 -0.000000197 0.000000338 0.000000543 14 6 -0.000000390 0.000000316 -0.000001263 15 6 0.000000693 -0.000000662 -0.000000571 16 6 -0.000000011 -0.000000469 0.000001754 17 6 -0.000000820 0.000001077 0.000001378 18 6 -0.000000141 -0.000000870 -0.000002098 19 6 0.000000182 -0.000000142 0.000001889 20 6 -0.000001165 0.000001273 0.000002030 21 6 0.000000857 -0.000001009 0.000003069 22 6 0.000001178 -0.000001627 -0.000001431 23 6 -0.000000109 0.000000863 0.000001901 24 6 0.000000575 -0.000000236 -0.000002059 25 6 -0.000000876 0.000000596 0.000003879 26 6 0.000001039 -0.000000715 -0.000002644 27 6 -0.000000452 0.000000725 -0.000002395 28 6 0.000000034 -0.000000537 -0.000002866 29 6 -0.000000403 0.000000883 -0.000001845 30 6 -0.000000158 0.000000605 -0.000003011 31 6 -0.000000836 0.000000709 -0.000002843 32 1 0.000000550 -0.000000694 -0.000000544 33 1 0.000000480 -0.000000674 0.000000940 34 1 0.000000795 -0.000001441 0.000000964 35 1 -0.000000676 0.000001122 -0.000001276 36 1 -0.000000552 0.000000855 -0.000000835 37 1 -0.000000268 0.000000440 -0.000002017 38 1 -0.000000574 0.000000906 0.000001370 39 1 -0.000001032 0.000001549 0.000001398 40 1 0.000000449 -0.000000648 0.000001964 41 1 -0.000001443 0.000001978 0.000002154 42 1 0.000000947 -0.000001258 0.000002842 43 1 0.000001612 -0.000002024 -0.000002179 44 1 -0.000000485 0.000000692 0.000004056 45 1 0.000000974 -0.000001475 -0.000002954 46 1 -0.000000585 0.000000920 -0.000001358 47 1 0.000000580 -0.000000787 -0.000003418 48 1 -0.000001183 0.000001611 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004056 RMS 0.000001428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000127 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 4.46D-11 DEPred=-3.31D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00255 0.00344 0.00381 0.00625 Eigenvalues --- 0.00704 0.01025 0.01226 0.01456 0.01534 Eigenvalues --- 0.01823 0.01882 0.01920 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02177 Eigenvalues --- 0.02185 0.02197 0.02204 0.02213 0.02223 Eigenvalues --- 0.02243 0.02244 0.02256 0.02271 0.02462 Eigenvalues --- 0.02489 0.02511 0.02793 0.03483 0.04037 Eigenvalues --- 0.04893 0.05055 0.05299 0.05617 0.05642 Eigenvalues --- 0.05681 0.05869 0.06239 0.06689 0.06763 Eigenvalues --- 0.07890 0.08353 0.08469 0.09156 0.12736 Eigenvalues --- 0.13997 0.15092 0.15530 0.15947 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16018 Eigenvalues --- 0.16059 0.16103 0.16197 0.16353 0.17158 Eigenvalues --- 0.17580 0.19711 0.20577 0.21630 0.22085 Eigenvalues --- 0.22542 0.22752 0.23124 0.23906 0.24051 Eigenvalues --- 0.24422 0.24603 0.24926 0.25006 0.25018 Eigenvalues --- 0.25315 0.25497 0.25851 0.26652 0.27308 Eigenvalues --- 0.28118 0.28773 0.30135 0.31562 0.32059 Eigenvalues --- 0.32866 0.33698 0.34234 0.34437 0.34452 Eigenvalues --- 0.34507 0.34637 0.34885 0.35070 0.35341 Eigenvalues --- 0.35356 0.35432 0.35450 0.35500 0.35557 Eigenvalues --- 0.35581 0.35893 0.35978 0.36129 0.36384 Eigenvalues --- 0.36856 0.41080 0.41725 0.42318 0.42698 Eigenvalues --- 0.43076 0.44654 0.44912 0.45451 0.46158 Eigenvalues --- 0.46546 0.46683 0.47252 0.47471 0.47628 Eigenvalues --- 0.48433 0.49193 0.49601 0.49752 0.52329 Eigenvalues --- 0.52797 0.53698 0.55227 0.56285 0.61185 Eigenvalues --- 0.63562 0.67149 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.86140203D-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: 0.36181 0.63819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006470 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02264 0.00000 0.00001 -0.00000 0.00001 0.02265 D103 0.00790 -0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12102 0.00000 0.00001 -0.00000 0.00001 -3.12101 D105 3.13334 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.381200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634598 2.626968 2 9 0 -3.562401 -1.015006 1.752417 3 9 0 -6.953961 -0.905612 -1.479329 4 8 0 -0.769887 0.274432 -1.204631 5 7 0 -2.137352 1.986084 0.763356 6 7 0 1.555959 -1.068996 0.257761 7 7 0 -1.854327 2.696422 -0.350204 8 7 0 -3.725106 3.485998 0.631391 9 7 0 8.612481 0.930548 -1.744896 10 6 0 -1.497534 -0.216573 -0.102430 11 6 0 -0.873332 -1.583186 0.304554 12 6 0 -1.380413 0.793584 1.067053 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802347 -2.536697 -0.889508 15 6 0 0.488939 -1.406934 0.914053 16 6 0 -3.934270 -0.801762 0.468429 17 6 0 -3.417883 -0.209597 -1.772299 18 6 0 2.655413 -0.964864 1.078216 19 6 0 -5.274556 -0.972020 0.160023 20 6 0 -4.752574 -0.369358 -2.133835 21 6 0 -3.259353 2.458858 1.324992 22 6 0 2.411235 -1.234802 2.402462 23 6 0 -5.660627 -0.748167 -1.155030 24 6 0 3.942456 -0.572230 0.492001 25 6 0 -2.835253 3.584362 -0.383838 26 6 0 5.139123 -0.645811 1.221791 27 6 0 3.981917 -0.108089 -0.832034 28 6 0 6.341861 -0.258866 0.652619 29 6 0 5.179307 0.280018 -1.412986 30 6 0 6.366935 0.207629 -0.670674 31 6 0 7.604550 0.605895 -1.262792 32 1 0 -1.531693 -2.009326 1.068482 33 1 0 -0.329685 1.063316 1.196407 34 1 0 -1.763218 0.383639 2.000268 35 1 0 -0.133370 -2.135605 -1.652296 36 1 0 -1.793937 -2.674855 -1.328529 37 1 0 -0.424946 -3.511908 -0.571109 38 1 0 -0.984562 1.224259 -1.279142 39 1 0 -2.686337 0.080450 -2.518306 40 1 0 -5.988808 -1.266225 0.920303 41 1 0 -5.089212 -0.205157 -3.151715 42 1 0 -3.685201 2.035955 2.223808 43 1 0 3.094479 -1.210510 3.240057 44 1 0 -2.900079 4.327754 -1.166252 45 1 0 5.136991 -1.019397 2.240765 46 1 0 3.056253 -0.054393 -1.394967 47 1 0 7.263707 -0.320101 1.221987 48 1 0 5.202764 0.640867 -2.436313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998363 3.466345 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686939 3.058259 4.819718 7 N 5.870430 4.594914 6.344749 2.787847 1.350814 8 N 7.094309 4.641359 5.845245 4.734813 2.188177 9 N 9.345413 12.815777 15.676611 9.420785 11.088931 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826774 14 C 3.952705 4.112567 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944075 4.298829 5.637183 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883526 3.513156 5.730097 4.167512 1.340834 22 C 1.712618 6.012919 10.143154 5.040679 5.809511 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622833 11.078321 5.079525 6.601718 25 C 7.016874 5.123135 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453741 7.751395 27 C 4.966723 8.026121 10.984009 4.781714 6.661553 28 C 6.077430 9.993784 13.481186 7.369582 8.772065 29 C 6.285474 9.386923 12.191239 5.952843 7.821804 30 C 6.759674 10.293586 13.391770 7.157080 8.805808 31 C 8.184273 11.679881 14.638367 8.381196 10.045639 32 H 2.797566 2.362247 6.091840 3.311034 4.052557 33 H 3.242706 3.883172 7.410619 2.565366 2.075257 34 H 3.292174 2.292313 6.380720 3.357084 2.058581 35 H 4.400370 4.960450 6.932767 2.532555 5.180698 36 H 4.822500 3.921070 5.456996 3.124472 5.120377 37 H 3.893429 4.634319 7.088418 3.854440 5.911095 38 H 5.145700 4.566170 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779744 3.089605 5.748986 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074013 6.612436 44 H 7.958811 6.123919 6.627224 4.579149 3.128667 45 H 4.435731 8.713089 12.650817 6.959594 8.008228 46 H 4.892908 7.391575 10.046694 3.844957 5.982928 47 H 6.781244 10.861347 14.483854 8.413119 9.690653 48 H 7.109332 9.854720 12.292005 6.109327 8.119409 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984069 2.255388 0.000000 9 N 7.602849 10.705958 12.821588 0.000000 10 C 3.190639 2.945205 4.382876 10.306599 0.000000 11 C 2.483552 4.439155 5.825467 10.024956 1.556565 12 C 3.570215 2.419505 3.596732 10.381895 1.549781 13 C 4.631073 3.311403 4.125343 11.732355 1.531776 14 C 3.005325 5.364983 6.865021 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295951 12.857708 2.570216 17 C 5.440479 3.593329 4.419223 12.084301 2.544848 18 C 1.375787 5.981902 7.792359 6.859242 4.381875 19 C 6.831902 5.041405 4.743091 14.145610 3.860762 20 C 6.782832 4.580413 4.854476 13.433753 3.839953 21 C 6.063989 2.199276 1.324018 12.357200 3.507060 22 C 2.314893 6.420803 7.942123 7.768189 4.752867 23 C 7.360572 5.196235 4.986552 14.383589 4.326882 24 C 2.448880 6.707913 8.676414 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829870 4.039280 26 C 3.734636 7.908858 9.797703 4.832220 6.781078 27 C 2.827768 6.493011 8.628863 4.832619 5.528876 28 C 4.870019 8.770227 10.740963 3.509772 7.875786 29 C 4.211874 7.512690 9.682270 3.509991 6.822342 30 C 5.063325 8.595693 10.690761 2.592111 7.896374 31 C 6.457771 9.730030 11.842467 1.163507 9.212536 32 H 3.327924 4.925528 5.933017 10.929877 2.141533 33 H 2.997243 2.717273 4.209217 9.414416 2.165401 34 H 4.020375 3.298785 3.917583 11.044478 2.202767 35 H 2.764019 5.292034 7.051114 9.268213 2.818814 36 H 4.039418 5.459980 6.747356 11.021153 2.763028 37 H 3.252511 6.374582 7.829927 10.138456 3.497047 38 H 3.751711 1.945939 4.034375 9.612826 1.929712 39 H 5.198543 3.498031 4.753672 11.357117 2.708862 40 H 7.576369 5.866063 5.271759 15.004224 4.724331 41 H 7.518579 5.170310 5.458691 13.820468 4.711520 42 H 6.401236 3.227051 2.154068 12.969408 3.907833 43 H 3.358744 7.255671 8.681535 7.738361 5.765996 44 H 7.142058 2.102564 2.149592 12.017274 4.873372 45 H 4.093721 8.330603 10.071019 5.636205 7.081808 46 H 2.451899 5.724710 7.913742 5.653692 4.736446 47 H 5.836863 9.731893 11.644278 3.490803 8.861385 48 H 4.845705 7.640661 9.859637 3.491151 7.146762 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829221 4.486601 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402290 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151394 21 C 4.803385 2.523903 3.401645 5.991365 5.400270 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525312 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153829 6.678335 8.287731 6.582864 4.722099 27 C 5.200114 5.759699 6.970141 5.365690 4.115424 28 C 7.343976 7.804673 9.381881 7.655481 5.970185 29 C 6.561700 7.031661 8.235479 6.632352 5.500951 30 C 7.521938 7.961435 9.361832 7.679702 6.298334 31 C 8.895118 9.284017 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186899 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479278 41 H 5.623025 5.705320 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710863 6.238007 5.567081 43 H 4.949705 5.363114 7.152789 5.830724 3.498244 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339617 6.865934 8.569697 6.883062 4.849199 46 H 4.546120 5.144376 6.109929 4.615855 3.708374 47 H 8.285437 8.716944 10.374165 8.627453 6.868298 48 H 7.026927 7.458895 8.474980 6.967847 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751355 0.000000 19 C 1.385810 2.786106 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091332 6.838658 4.145976 4.710839 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709290 1.467750 9.231650 9.085137 25 C 4.601334 4.081838 7.278768 5.196787 4.729747 26 C 9.105951 9.076189 2.508231 10.472749 10.449034 27 C 8.052230 7.459990 2.478453 9.349484 8.834833 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368418 8.618614 3.758438 10.645431 9.979156 30 C 10.413033 9.855472 4.267171 11.730556 11.230193 31 C 11.752574 11.064297 5.695749 13.053184 12.426116 32 H 2.755114 3.855746 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610859 5.446873 5.718830 34 H 2.909498 4.161984 4.710939 4.189727 5.156943 35 H 4.552302 3.809453 4.074756 5.574067 4.968758 36 H 3.364307 2.985235 5.339776 4.150921 3.836322 37 H 4.554216 4.615819 4.323924 5.523070 5.571902 38 H 3.982404 2.867089 4.857861 5.029800 4.179477 39 H 3.355029 1.084350 6.523952 3.870403 2.149297 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346047 4.591605 7.107791 3.979092 5.090567 43 H 7.566526 8.278671 2.219612 8.920999 9.547905 44 H 5.482122 4.606839 7.994557 5.956907 5.141091 45 H 9.245340 9.484004 2.740934 10.617535 10.833428 46 H 7.273115 6.486979 2.665757 8.524224 7.850025 47 H 11.233634 11.093887 4.655401 12.600032 12.476176 48 H 9.695571 8.687909 4.628098 10.914056 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834451 0.000000 24 C 7.857953 2.536434 9.744890 0.000000 25 C 2.089669 7.649408 5.229558 7.998856 0.000000 26 C 8.954554 3.030226 11.058678 1.403573 9.168592 27 C 7.979848 3.768088 9.669161 1.403586 7.765879 28 C 10.001071 4.411827 12.147705 2.425106 10.003203 29 C 9.135363 4.951216 10.891642 2.425923 8.729891 30 C 10.085442 5.212709 12.075198 2.799659 9.806368 31 C 11.320534 6.617611 13.334543 4.228264 10.891892 32 H 4.797424 4.233919 4.856195 5.688926 5.924343 33 H 3.247618 3.774727 6.101612 4.628433 3.889822 34 H 2.645931 4.495239 5.140689 5.978568 4.132535 35 H 6.304372 4.871090 5.720387 4.863590 6.451912 36 H 5.961848 5.803234 4.323600 6.375074 6.415183 37 H 6.875981 4.698006 5.949083 5.370858 7.496779 38 H 3.671569 5.579662 5.076559 5.535326 3.129969 39 H 4.555888 7.206184 3.375134 7.309503 4.105549 40 H 4.635724 8.529860 2.164046 9.964692 5.930757 41 H 5.521436 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920716 4.803144 8.245177 3.149570 43 H 7.583068 1.081193 9.807264 2.945892 8.443052 44 H 3.134987 8.478667 5.778038 8.577875 1.081206 45 H 9.134303 2.739031 11.322259 2.164496 9.572868 46 H 7.321303 4.028632 8.747736 2.148060 6.998053 47 H 10.884302 5.077074 13.148074 3.409862 10.945889 48 H 9.437157 5.892751 11.026531 3.411013 8.802644 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729715 4.906800 6.823006 6.145851 7.004493 34 H 7.021973 6.424197 8.241437 7.736904 8.559457 35 H 6.187006 4.660390 7.124843 5.840979 6.979132 36 H 7.660840 6.339975 8.715111 7.573938 8.679938 37 H 6.510597 5.574451 7.607199 6.818732 7.744322 38 H 6.873961 5.161489 7.720611 6.237210 7.446360 39 H 8.703655 6.880746 9.574876 7.945433 9.240760 40 H 11.149290 10.189570 12.374645 11.513553 12.544634 41 H 11.132860 9.363532 12.047625 10.425979 11.728992 42 H 9.277102 8.527591 10.405615 9.741103 10.619146 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750275 8.194527 10.476585 9.039995 10.153747 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319194 3.301865 0.000000 34 H 9.922300 2.578393 1.778530 0.000000 35 H 8.218451 3.061681 4.287977 4.726967 0.000000 36 H 9.954858 2.501473 4.742706 4.520644 1.775697 37 H 9.050279 2.484130 4.905697 4.855743 1.774315 38 H 8.611358 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308760 4.507652 4.621860 3.489772 40 H 13.894248 4.521066 6.126065 4.663045 6.454475 41 H 12.859138 5.806981 6.570257 6.160507 5.525872 42 H 11.902099 4.726169 3.641575 2.544433 6.711304 43 H 6.626894 5.172553 4.590391 5.260761 5.933795 44 H 11.144900 6.857484 4.779711 5.184143 7.047405 45 H 4.583157 6.842920 5.942468 7.045511 6.646694 46 H 4.597876 5.562336 4.407842 5.911581 3.817244 47 H 2.673531 8.957461 7.718427 9.087703 8.140903 48 H 2.673378 8.041146 6.631977 8.262828 6.066120 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131078 4.670171 2.395802 0.000000 40 H 4.963711 6.182553 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732643 2.501317 4.303076 42 H 6.195782 7.015669 4.496995 5.225838 4.232035 43 H 6.849299 5.675190 6.556663 8.260942 9.374992 44 H 7.091291 8.242619 3.648784 4.462435 6.722095 45 H 7.969828 6.712257 7.409260 9.222954 11.206603 46 H 5.513218 4.975128 4.239876 5.852983 9.414995 47 H 9.700047 8.515763 8.756405 10.637368 13.289670 48 H 7.821447 7.238485 6.321582 7.909406 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432558 7.585273 0.000000 44 H 5.411252 4.166685 9.274839 0.000000 45 H 11.589523 9.336302 2.281878 10.236907 0.000000 46 H 8.334116 7.931727 4.777187 7.398203 4.298749 47 H 13.104850 11.244254 4.716768 11.428420 2.459643 48 H 10.351441 10.132075 6.331954 8.992344 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052462499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509813868 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2233 2033. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001197 -0.000001698 -0.000001361 2 9 0.000000817 -0.000001161 0.000001013 3 9 -0.000000644 0.000000897 0.000002585 4 8 -0.000000557 0.000000733 0.000000521 5 7 0.000000268 -0.000000527 0.000002327 6 7 0.000000037 -0.000000207 -0.000001353 7 7 -0.000000101 0.000000294 0.000002470 8 7 0.000000333 -0.000000502 0.000003958 9 7 -0.000000811 0.000001130 -0.000003240 10 6 0.000000002 0.000000031 0.000000566 11 6 0.000000190 -0.000000220 -0.000000568 12 6 0.000000520 -0.000000787 0.000001145 13 6 -0.000000155 0.000000293 0.000001106 14 6 -0.000000368 0.000000579 -0.000001229 15 6 0.000000517 -0.000000556 -0.000001154 16 6 0.000000207 -0.000000337 0.000001315 17 6 -0.000000827 0.000001110 0.000001379 18 6 0.000000440 -0.000000697 -0.000001843 19 6 0.000000028 -0.000000146 0.000001732 20 6 -0.000000954 0.000001319 0.000001948 21 6 0.000000497 -0.000000811 0.000003097 22 6 0.000001085 -0.000001546 -0.000001764 23 6 -0.000000480 0.000000691 0.000002117 24 6 0.000000285 -0.000000299 -0.000002109 25 6 -0.000000197 0.000000189 0.000003614 26 6 0.000000617 -0.000000764 -0.000002691 27 6 -0.000000385 0.000000546 -0.000001849 28 6 0.000000283 -0.000000381 -0.000003042 29 6 -0.000000567 0.000000926 -0.000002122 30 6 -0.000000295 0.000000439 -0.000002680 31 6 -0.000000550 0.000000856 -0.000003030 32 1 0.000000489 -0.000000711 -0.000000560 33 1 0.000000554 -0.000000771 0.000000854 34 1 0.000000901 -0.000001306 0.000001077 35 1 -0.000000734 0.000001036 -0.000001269 36 1 -0.000000583 0.000000822 -0.000000884 37 1 -0.000000227 0.000000343 -0.000002032 38 1 -0.000000564 0.000000811 0.000001274 39 1 -0.000001116 0.000001586 0.000001292 40 1 0.000000444 -0.000000637 0.000001919 41 1 -0.000001402 0.000001974 0.000002201 42 1 0.000001010 -0.000001464 0.000002975 43 1 0.000001494 -0.000002065 -0.000002130 44 1 -0.000000535 0.000000707 0.000004110 45 1 0.000001016 -0.000001428 -0.000002945 46 1 -0.000000636 0.000000897 -0.000001386 47 1 0.000000556 -0.000000760 -0.000003456 48 1 -0.000001096 0.000001574 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000018 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -5.18D-11 DEPred=-7.38D-11 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00236 0.00348 0.00372 0.00632 Eigenvalues --- 0.00702 0.01028 0.01265 0.01454 0.01534 Eigenvalues --- 0.01822 0.01887 0.01921 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02178 Eigenvalues --- 0.02185 0.02197 0.02205 0.02214 0.02223 Eigenvalues --- 0.02243 0.02244 0.02256 0.02271 0.02464 Eigenvalues --- 0.02489 0.02511 0.02792 0.03475 0.04029 Eigenvalues --- 0.04888 0.05055 0.05303 0.05619 0.05642 Eigenvalues --- 0.05679 0.05878 0.06242 0.06696 0.06743 Eigenvalues --- 0.07877 0.08366 0.08503 0.09173 0.12739 Eigenvalues --- 0.14254 0.15094 0.15592 0.15949 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16018 Eigenvalues --- 0.16065 0.16103 0.16233 0.16363 0.17164 Eigenvalues --- 0.17606 0.19674 0.20566 0.21842 0.22081 Eigenvalues --- 0.22599 0.22751 0.23101 0.23858 0.24055 Eigenvalues --- 0.24423 0.24621 0.24923 0.25006 0.25008 Eigenvalues --- 0.25311 0.25530 0.25874 0.26632 0.27300 Eigenvalues --- 0.28085 0.28749 0.30155 0.31612 0.32142 Eigenvalues --- 0.32920 0.33702 0.34237 0.34452 0.34459 Eigenvalues --- 0.34521 0.34638 0.34897 0.35102 0.35341 Eigenvalues --- 0.35353 0.35442 0.35452 0.35500 0.35577 Eigenvalues --- 0.35583 0.35894 0.36020 0.36161 0.36399 Eigenvalues --- 0.36848 0.41174 0.41807 0.42316 0.42607 Eigenvalues --- 0.43086 0.44713 0.44922 0.45481 0.46165 Eigenvalues --- 0.46542 0.46865 0.47317 0.47492 0.47690 Eigenvalues --- 0.48733 0.49386 0.49626 0.50173 0.52246 Eigenvalues --- 0.52823 0.53720 0.55231 0.56320 0.61238 Eigenvalues --- 0.63496 0.67262 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.50752192D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14735656D-03 Quartic linear search produced a step of 0.05432. Iteration 1 RMS(Cart)= 0.00000779 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 3.30567 0.00000 -0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 -0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 -0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 0.00000 2.08189 A40 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 -0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 -0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 -0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 -0.00000 0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 0.00000 -0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 -0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 -0.00000 -0.00000 0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 -0.00000 0.00000 0.00000 0.00515 D2 -3.12621 -0.00000 -0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 -0.00000 -0.00000 -0.00000 -0.00000 3.12614 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00596 D9 0.01324 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.243562D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634597 2.626970 2 9 0 -3.562401 -1.015004 1.752418 3 9 0 -6.953961 -0.905612 -1.479329 4 8 0 -0.769886 0.274429 -1.204632 5 7 0 -2.137351 1.986084 0.763353 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854324 2.696422 -0.350207 8 7 0 -3.725105 3.485998 0.631384 9 7 0 8.612479 0.930552 -1.744896 10 6 0 -1.497533 -0.216574 -0.102429 11 6 0 -0.873332 -1.583186 0.304557 12 6 0 -1.380412 0.793584 1.067051 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802348 -2.536700 -0.889504 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801761 0.468430 17 6 0 -3.417883 -0.209599 -1.772299 18 6 0 2.655413 -0.964864 1.078217 19 6 0 -5.274556 -0.972018 0.160024 20 6 0 -4.752573 -0.369360 -2.133835 21 6 0 -3.259353 2.458859 1.324986 22 6 0 2.411236 -1.234801 2.402463 23 6 0 -5.660627 -0.748167 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835250 3.584360 -0.383844 26 6 0 5.139125 -0.645825 1.221786 27 6 0 3.981914 -0.108075 -0.832029 28 6 0 6.341863 -0.258878 0.652614 29 6 0 5.179303 0.280034 -1.412980 30 6 0 6.366934 0.207632 -0.670674 31 6 0 7.604549 0.605898 -1.262791 32 1 0 -1.531693 -2.009325 1.068486 33 1 0 -0.329685 1.063317 1.196406 34 1 0 -1.763217 0.383641 2.000267 35 1 0 -0.133371 -2.135609 -1.652293 36 1 0 -1.793938 -2.674858 -1.328525 37 1 0 -0.424948 -3.511911 -0.571103 38 1 0 -0.984560 1.224256 -1.279143 39 1 0 -2.686336 0.080446 -2.518306 40 1 0 -5.988809 -1.266222 0.920305 41 1 0 -5.089211 -0.205160 -3.151715 42 1 0 -3.685203 2.035956 2.223803 43 1 0 3.094480 -1.210506 3.240058 44 1 0 -2.900075 4.327752 -1.166259 45 1 0 5.136994 -1.019422 2.240755 46 1 0 3.056248 -0.054368 -1.394958 47 1 0 7.263710 -0.320124 1.221978 48 1 0 5.202759 0.640895 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466345 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819717 7 N 5.870430 4.594915 6.344750 2.787847 1.350814 8 N 7.094310 4.641358 5.845243 4.734812 2.188177 9 N 9.345413 12.815776 15.676609 9.420783 11.088927 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593835 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112566 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590308 18 C 2.536819 6.254461 9.944074 4.298828 5.637182 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883528 3.513155 5.730094 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040679 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622833 11.078320 5.079524 6.601716 25 C 7.016875 5.123135 6.190615 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453742 7.751400 27 C 4.966722 8.026118 10.984007 4.781709 6.661542 28 C 6.077430 9.993785 13.481186 7.369582 8.772068 29 C 6.285474 9.386920 12.191237 5.952839 7.821794 30 C 6.759674 10.293586 13.391769 7.157078 8.805804 31 C 8.184273 11.679880 14.638366 8.381194 10.045635 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242707 3.883172 7.410619 2.565366 2.075257 34 H 3.292175 2.292313 6.380719 3.357084 2.058581 35 H 4.400369 4.960450 6.932767 2.532555 5.180698 36 H 4.822499 3.921069 5.456996 3.124472 5.120377 37 H 3.893428 4.634319 7.088418 3.854441 5.911095 38 H 5.145700 4.566171 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779746 3.089602 5.748981 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074012 6.612436 44 H 7.958811 6.123920 6.627224 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959596 8.008239 46 H 4.892908 7.391570 10.046691 3.844949 5.982910 47 H 6.781244 10.861350 14.483854 8.413121 9.690660 48 H 7.109331 9.854716 12.292002 6.109321 8.119394 6 7 8 9 10 6 N 0.000000 7 N 5.116447 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705953 12.821583 0.000000 10 C 3.190638 2.945205 4.382875 10.306597 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570214 2.419505 3.596732 10.381892 1.549781 13 C 4.631072 3.311404 4.125341 11.732353 1.531776 14 C 3.005326 5.364984 6.865020 10.069385 2.546714 15 C 1.297479 4.891499 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295949 12.857707 2.570216 17 C 5.440478 3.593330 4.419221 12.084300 2.544849 18 C 1.375787 5.981901 7.792358 6.859242 4.381875 19 C 6.831902 5.041406 4.743089 14.145609 3.860762 20 C 6.782831 4.580414 4.854474 13.433751 3.839953 21 C 6.063988 2.199276 1.324018 12.357196 3.507059 22 C 2.314894 6.420802 7.942124 7.768189 4.752867 23 C 7.360571 5.196236 4.986549 14.383588 4.326882 24 C 2.448881 6.707910 8.676412 5.391770 5.483915 25 C 6.430249 1.323550 1.353589 11.829864 4.039280 26 C 3.734635 7.908862 9.797709 4.832220 6.781079 27 C 2.827769 6.492998 8.628851 4.832619 5.528872 28 C 4.870019 8.770229 10.740967 3.509772 7.875786 29 C 4.211875 7.512678 9.682258 3.509991 6.822339 30 C 5.063325 8.595688 10.690757 2.592111 7.896372 31 C 6.457771 9.730024 11.842463 1.163507 9.212535 32 H 3.327924 4.925528 5.933016 10.929878 2.141533 33 H 2.997242 2.717272 4.209217 9.414413 2.165401 34 H 4.020374 3.298785 3.917583 11.044475 2.202767 35 H 2.764019 5.292034 7.051113 9.268215 2.818814 36 H 4.039418 5.459981 6.747354 11.021155 2.763028 37 H 3.252512 6.374582 7.829926 10.138459 3.497047 38 H 3.751709 1.945940 4.034374 9.612822 1.929712 39 H 5.198542 3.498032 4.753670 11.357115 2.708862 40 H 7.576369 5.866064 5.271757 15.004223 4.724331 41 H 7.518578 5.170311 5.458688 13.820467 4.711520 42 H 6.401236 3.227051 2.154068 12.969405 3.907831 43 H 3.358744 7.255670 8.681536 7.738360 5.765996 44 H 7.142056 2.102564 2.149592 12.017267 4.873372 45 H 4.093720 8.330613 10.071032 5.636205 7.081810 46 H 2.451902 5.724689 7.913722 5.653692 4.736440 47 H 5.836862 9.731899 11.644287 3.490803 8.861386 48 H 4.845707 7.640642 9.859618 3.491151 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401643 5.991364 5.400270 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525310 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153828 6.678339 8.287731 6.582861 4.722099 27 C 5.200115 5.759691 6.970138 5.365696 4.115424 28 C 7.343975 7.804676 9.381881 7.655479 5.970184 29 C 6.561701 7.031654 8.235476 6.632358 5.500952 30 C 7.521938 7.961432 9.361830 7.679704 6.298334 31 C 8.895119 9.284014 10.655558 8.982828 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617633 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881854 2.131041 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710860 6.238005 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339615 6.865942 8.569699 6.883055 4.849198 46 H 4.546123 5.144362 6.109924 4.615866 3.708375 47 H 8.285436 8.716949 10.374166 8.627449 6.868297 48 H 7.026929 7.458884 8.474975 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091329 6.838657 4.145974 4.710836 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231649 9.085136 25 C 4.601334 4.081838 7.278767 5.196787 4.729747 26 C 9.105952 9.076189 2.508231 10.472750 10.449034 27 C 8.052227 7.459987 2.478453 9.349482 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439537 29 C 9.368415 8.618611 3.758438 10.645429 9.979154 30 C 10.413032 9.855470 4.267171 11.730555 11.230191 31 C 11.752573 11.064295 5.695749 13.053182 12.426114 32 H 2.755114 3.855746 4.315420 3.988775 4.828914 33 H 4.123287 4.468835 3.610858 5.446873 5.718829 34 H 2.909497 4.161983 4.710938 4.189726 5.156943 35 H 4.552301 3.809453 4.074756 5.574067 4.968757 36 H 3.364306 2.985235 5.339776 4.150921 3.836322 37 H 4.554216 4.615819 4.323925 5.523070 5.571902 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591602 7.107792 3.979088 5.090563 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482123 4.606839 7.994555 5.956908 5.141091 45 H 9.245342 9.484004 2.740934 10.617536 10.833428 46 H 7.273111 6.486975 2.665758 8.524221 7.850022 47 H 11.233636 11.093887 4.655401 12.600033 12.476176 48 H 9.695567 8.687906 4.628098 10.914052 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711858 8.834451 0.000000 24 C 7.857952 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229558 7.998853 0.000000 26 C 8.954560 3.030226 11.058678 1.403573 9.168597 27 C 7.979838 3.768087 9.669159 1.403586 7.765866 28 C 10.001076 4.411828 12.147705 2.425106 10.003206 29 C 9.135352 4.951215 10.891640 2.425923 8.729878 30 C 10.085439 5.212708 12.075196 2.799659 9.806363 31 C 11.320531 6.617610 13.334541 4.228263 10.891887 32 H 4.797423 4.233919 4.856195 5.688926 5.924343 33 H 3.247619 3.774727 6.101612 4.628432 3.889821 34 H 2.645932 4.495239 5.140689 5.978567 4.132535 35 H 6.304371 4.871090 5.720387 4.863591 6.451912 36 H 5.961846 5.803234 4.323600 6.375075 6.415182 37 H 6.875980 4.698006 5.949083 5.370859 7.496779 38 H 3.671569 5.579661 5.076560 5.535323 3.129969 39 H 4.555886 7.206184 3.375134 7.309502 4.105548 40 H 4.635722 8.529861 2.164046 9.964692 5.930757 41 H 5.521434 9.389662 2.146654 9.745892 5.205950 42 H 1.080770 6.920718 4.803139 8.245177 3.149570 43 H 7.583069 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778038 8.577872 1.081206 45 H 9.134316 2.739032 11.322259 2.164496 9.572880 46 H 7.321285 4.028631 8.747732 2.148060 6.998032 47 H 10.884311 5.077075 13.148075 3.409862 10.945897 48 H 9.437142 5.892750 11.026527 3.411013 8.802623 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428604 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729720 4.906790 6.823009 6.145842 7.004490 34 H 7.021977 6.424190 8.241439 7.736898 8.559455 35 H 6.187002 4.660396 7.124841 5.840985 6.979134 36 H 7.660837 6.339980 8.715109 7.573943 8.679939 37 H 6.510592 5.574461 7.607196 6.818741 7.744325 38 H 6.873963 5.161481 7.720611 6.237201 7.446356 39 H 8.703654 6.880743 9.574876 7.945430 9.240758 40 H 11.149291 10.189567 12.374645 11.513551 12.544633 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277109 8.527582 10.405621 9.741095 10.619144 43 H 2.927945 4.311008 4.259807 5.312153 5.292815 44 H 9.750280 8.194513 10.476588 9.039981 10.153741 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319191 3.301865 0.000000 34 H 9.922298 2.578392 1.778530 0.000000 35 H 8.218453 3.061681 4.287977 4.726967 0.000000 36 H 9.954860 2.501473 4.742706 4.520644 1.775697 37 H 9.050282 2.484130 4.905698 4.855743 1.774315 38 H 8.611355 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621859 3.489772 40 H 13.894247 4.521066 6.126064 4.663045 6.454475 41 H 12.859137 5.806982 6.570257 6.160507 5.525871 42 H 11.902096 4.726168 3.641576 2.544433 6.711303 43 H 6.626893 5.172554 4.590391 5.260761 5.933795 44 H 11.144893 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942478 7.045520 6.646687 46 H 4.597876 5.562339 4.407825 5.911569 3.817257 47 H 2.673531 8.957460 7.718433 9.087709 8.140898 48 H 2.673378 8.041148 6.631964 8.262819 6.066129 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131078 4.670172 2.395802 0.000000 40 H 4.963711 6.182553 6.006876 4.954179 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303076 42 H 6.195779 7.015668 4.496994 5.225835 4.232031 43 H 6.849299 5.675190 6.556662 8.260941 9.374993 44 H 7.091291 8.242620 3.648784 4.462435 6.722095 45 H 7.969821 6.712246 7.409265 9.222954 11.206605 46 H 5.513228 4.975144 4.239861 5.852978 9.414992 47 H 9.700043 8.515757 8.756408 10.637368 13.289672 48 H 7.821455 7.238498 6.321570 7.909402 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990829 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411252 4.166685 9.274838 0.000000 45 H 11.589523 9.336316 2.281882 10.236919 0.000000 46 H 8.334113 7.931711 4.777184 7.398180 4.298749 47 H 13.104849 11.244264 4.716770 11.428428 2.459644 48 H 10.351438 10.132061 6.331952 8.992322 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053793633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511144868 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001218 -0.000001674 -0.000001394 2 9 0.000000806 -0.000001148 0.000000961 3 9 -0.000000649 0.000000893 0.000002586 4 8 -0.000000556 0.000000778 0.000000545 5 7 0.000000435 -0.000000479 0.000002152 6 7 0.000000188 -0.000000153 -0.000001363 7 7 -0.000000253 0.000000111 0.000002733 8 7 0.000000182 -0.000000313 0.000003886 9 7 -0.000000788 0.000001153 -0.000003255 10 6 -0.000000018 0.000000044 0.000000604 11 6 0.000000159 -0.000000200 -0.000000586 12 6 0.000000435 -0.000000637 0.000001163 13 6 -0.000000184 0.000000260 0.000001084 14 6 -0.000000380 0.000000536 -0.000001233 15 6 0.000000342 -0.000000635 -0.000001045 16 6 0.000000236 -0.000000360 0.000001337 17 6 -0.000000815 0.000001107 0.000001412 18 6 0.000000588 -0.000000670 -0.000001715 19 6 0.000000065 -0.000000143 0.000001763 20 6 -0.000000963 0.000001318 0.000001954 21 6 0.000000716 -0.000000989 0.000003069 22 6 0.000001110 -0.000001542 -0.000001919 23 6 -0.000000489 0.000000704 0.000002074 24 6 0.000000212 -0.000000314 -0.000002129 25 6 -0.000000115 0.000000189 0.000003583 26 6 0.000000488 -0.000000770 -0.000002724 27 6 -0.000000382 0.000000508 -0.000001761 28 6 0.000000297 -0.000000438 -0.000002878 29 6 -0.000000749 0.000000915 -0.000002188 30 6 -0.000000340 0.000000433 -0.000002682 31 6 -0.000000395 0.000000885 -0.000003093 32 1 0.000000505 -0.000000709 -0.000000579 33 1 0.000000520 -0.000000787 0.000000854 34 1 0.000000916 -0.000001313 0.000001065 35 1 -0.000000717 0.000001047 -0.000001290 36 1 -0.000000579 0.000000825 -0.000000879 37 1 -0.000000226 0.000000346 -0.000002032 38 1 -0.000000553 0.000000795 0.000001244 39 1 -0.000001123 0.000001579 0.000001294 40 1 0.000000433 -0.000000639 0.000001921 41 1 -0.000001404 0.000001975 0.000002198 42 1 0.000000973 -0.000001467 0.000003036 43 1 0.000001462 -0.000002075 -0.000002162 44 1 -0.000000553 0.000000733 0.000004100 45 1 0.000001032 -0.000001403 -0.000002942 46 1 -0.000000600 0.000000890 -0.000001391 47 1 0.000000584 -0.000000739 -0.000003451 48 1 -0.000001073 0.000001574 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000026 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00228 0.00357 0.00396 0.00630 Eigenvalues --- 0.00697 0.01028 0.01262 0.01448 0.01535 Eigenvalues --- 0.01823 0.01884 0.01922 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02168 0.02171 0.02178 Eigenvalues --- 0.02186 0.02197 0.02205 0.02213 0.02223 Eigenvalues --- 0.02244 0.02244 0.02256 0.02271 0.02463 Eigenvalues --- 0.02490 0.02511 0.02792 0.03471 0.04048 Eigenvalues --- 0.04895 0.05065 0.05307 0.05622 0.05643 Eigenvalues --- 0.05680 0.05873 0.06247 0.06696 0.06758 Eigenvalues --- 0.07887 0.08373 0.08513 0.09176 0.12755 Eigenvalues --- 0.14228 0.15078 0.15668 0.15947 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16011 0.16018 Eigenvalues --- 0.16062 0.16103 0.16240 0.16359 0.17171 Eigenvalues --- 0.17599 0.19705 0.20543 0.21893 0.22076 Eigenvalues --- 0.22595 0.22751 0.23151 0.23952 0.24064 Eigenvalues --- 0.24443 0.24632 0.24928 0.25008 0.25010 Eigenvalues --- 0.25306 0.25554 0.25867 0.26655 0.27334 Eigenvalues --- 0.28125 0.28786 0.30195 0.31603 0.32136 Eigenvalues --- 0.32895 0.33716 0.34236 0.34452 0.34456 Eigenvalues --- 0.34562 0.34637 0.34889 0.35128 0.35343 Eigenvalues --- 0.35358 0.35446 0.35459 0.35503 0.35576 Eigenvalues --- 0.35587 0.35894 0.36010 0.36155 0.36403 Eigenvalues --- 0.36900 0.41256 0.41844 0.42335 0.42665 Eigenvalues --- 0.43090 0.44718 0.44950 0.45491 0.46184 Eigenvalues --- 0.46541 0.46912 0.47356 0.47511 0.47698 Eigenvalues --- 0.48755 0.49348 0.49584 0.50304 0.52265 Eigenvalues --- 0.52843 0.53712 0.55328 0.56356 0.61352 Eigenvalues --- 0.63478 0.67379 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.91488703D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02601968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003554 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.027048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634582 2.626967 2 9 0 -3.562404 -1.015020 1.752410 3 9 0 -6.953955 -0.905614 -1.479346 4 8 0 -0.769885 0.274450 -1.204619 5 7 0 -2.137364 1.986082 0.763375 6 7 0 1.555962 -1.068995 0.257759 7 7 0 -1.854337 2.696430 -0.350178 8 7 0 -3.725127 3.485986 0.631411 9 7 0 8.612491 0.930512 -1.744911 10 6 0 -1.497534 -0.216566 -0.102424 11 6 0 -0.873329 -1.583180 0.304551 12 6 0 -1.380421 0.793583 1.067066 13 6 0 -2.971690 -0.418604 -0.466271 14 6 0 -0.802343 -2.536683 -0.889518 15 6 0 0.488941 -1.406928 0.914051 16 6 0 -3.934270 -0.801768 0.468422 17 6 0 -3.417879 -0.209584 -1.772299 18 6 0 2.655416 -0.964858 1.078215 19 6 0 -5.274555 -0.972028 0.160011 20 6 0 -4.752567 -0.369347 -2.133841 21 6 0 -3.259372 2.458845 1.325007 22 6 0 2.411235 -1.234788 2.402462 23 6 0 -5.660623 -0.748166 -1.155042 24 6 0 3.942460 -0.572231 0.491999 25 6 0 -2.835268 3.584363 -0.383812 26 6 0 5.139121 -0.645770 1.221802 27 6 0 3.981929 -0.108139 -0.832054 28 6 0 6.341860 -0.258833 0.652627 29 6 0 5.179320 0.279959 -1.413009 30 6 0 6.366942 0.207611 -0.670683 31 6 0 7.604559 0.605868 -1.262804 32 1 0 -1.531689 -2.009326 1.068476 33 1 0 -0.329695 1.063319 1.196424 34 1 0 -1.763226 0.383631 2.000278 35 1 0 -0.133367 -2.135584 -1.652303 36 1 0 -1.793932 -2.674841 -1.328539 37 1 0 -0.424938 -3.511895 -0.571125 38 1 0 -0.984563 1.224276 -1.279124 39 1 0 -2.686331 0.080471 -2.518303 40 1 0 -5.988809 -1.266241 0.920286 41 1 0 -5.089203 -0.205140 -3.151720 42 1 0 -3.685222 2.035932 2.223818 43 1 0 3.094477 -1.210494 3.240058 44 1 0 -2.900095 4.327760 -1.166222 45 1 0 5.136983 -1.019314 2.240791 46 1 0 3.056269 -0.054474 -1.394997 47 1 0 7.263701 -0.320035 1.222007 48 1 0 5.202784 0.640770 -2.436350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546372 4.266722 6.301646 0.000000 5 N 4.998350 3.466344 6.049070 2.944942 0.000000 6 N 2.562184 5.332407 8.686939 3.058261 4.819730 7 N 5.870415 4.594913 6.344749 2.787847 1.350814 8 N 7.094297 4.641355 5.845236 4.734810 2.188177 9 N 9.345415 12.815788 15.676611 9.420792 11.088963 10 C 3.816013 2.888187 5.669500 1.409043 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593822 2.915783 6.358912 2.408901 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826772 14 C 3.952711 4.112564 6.391449 2.828924 4.996973 15 C 1.749286 4.155700 7.834307 2.983360 4.293332 16 C 5.234478 1.353656 3.594868 3.737732 3.329861 17 C 6.232845 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254466 9.944075 4.298826 5.637190 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393718 4.115377 2.358400 4.140010 4.558639 21 C 5.883515 3.513152 5.730089 4.167509 1.340835 22 C 1.712617 6.012922 10.143154 5.040670 5.809506 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975864 7.622840 11.078321 5.079525 6.601732 25 C 7.016860 5.123133 6.190611 3.986860 2.087489 26 C 4.703081 8.725505 12.393797 6.453734 7.751389 27 C 4.966724 8.026135 10.984011 4.781727 6.661599 28 C 6.077430 9.993788 13.481184 7.369578 8.772067 29 C 6.285476 9.386937 12.191240 5.952856 7.821852 30 C 6.759676 10.293596 13.391770 7.157084 8.805833 31 C 8.184274 11.679891 14.638367 8.381202 10.045669 32 H 2.797568 2.362248 6.091842 3.311034 4.052557 33 H 3.242691 3.883172 7.410618 2.565364 2.075257 34 H 3.292164 2.292314 6.380721 3.357084 2.058581 35 H 4.400375 4.960447 6.932760 2.532556 5.180698 36 H 4.822505 3.921064 5.456990 3.124475 5.120376 37 H 3.893440 4.634317 7.088415 3.854441 5.911095 38 H 5.145688 4.566170 6.341148 0.976631 2.465988 39 H 6.426528 4.495174 4.501600 2.331557 3.834335 40 H 6.972103 2.577398 2.611474 5.841756 5.043397 41 H 8.346438 5.199761 2.600923 4.762113 5.370547 42 H 5.779734 3.089598 5.748976 4.832824 2.128672 43 H 2.449531 6.823883 11.105706 6.074003 6.612429 44 H 7.958796 6.123917 6.627219 4.579147 3.128667 45 H 4.435731 8.713087 12.650816 6.959581 8.008202 46 H 4.892910 7.391593 10.046698 3.844982 5.982997 47 H 6.781244 10.861348 14.483851 8.413111 9.690642 48 H 7.109334 9.854738 12.292007 6.109347 8.119475 6 7 8 9 10 6 N 0.000000 7 N 5.116459 0.000000 8 N 6.984080 2.255388 0.000000 9 N 7.602849 10.705990 12.821629 0.000000 10 C 3.190644 2.945205 4.382873 10.306608 0.000000 11 C 2.483552 4.439156 5.825464 10.024955 1.556565 12 C 3.570227 2.419505 3.596732 10.381919 1.549781 13 C 4.631075 3.311403 4.125336 11.732360 1.531776 14 C 3.005321 5.364984 6.865016 10.069371 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500767 4.151339 4.295945 12.857716 2.570216 17 C 5.440479 3.593328 4.419215 12.084303 2.544849 18 C 1.375787 5.981906 7.792367 6.859243 4.381877 19 C 6.831904 5.041405 4.743083 14.145615 3.860761 20 C 6.782831 4.580413 4.854467 13.433752 3.839953 21 C 6.064001 2.199276 1.324018 12.357238 3.507057 22 C 2.314893 6.420795 7.942120 7.768192 4.752863 23 C 7.360573 5.196235 4.986543 14.383591 4.326882 24 C 2.448880 6.707925 8.676431 5.391771 5.483920 25 C 6.430261 1.323549 1.353590 11.829907 4.039278 26 C 3.734639 7.908848 9.797697 4.832220 6.781075 27 C 2.827764 6.493058 8.628915 4.832620 5.528891 28 C 4.870021 8.770225 10.740966 3.509772 7.875785 29 C 4.211872 7.512740 9.682326 3.509992 6.822357 30 C 5.063325 8.595718 10.690793 2.592111 7.896381 31 C 6.457771 9.730059 11.842505 1.163507 9.212545 32 H 3.327924 4.925528 5.933014 10.929876 2.141534 33 H 2.997258 2.717271 4.209218 9.414445 2.165401 34 H 4.020386 3.298785 3.917583 11.044502 2.202767 35 H 2.764015 5.292034 7.051110 9.268201 2.818814 36 H 4.039415 5.459981 6.747349 11.021142 2.763029 37 H 3.252503 6.374582 7.829923 10.138436 3.497048 38 H 3.751716 1.945940 4.034373 9.612841 1.929712 39 H 5.198542 3.498030 4.753665 11.357116 2.708863 40 H 7.576372 5.866063 5.271752 15.004231 4.724331 41 H 7.518578 5.170310 5.458681 13.820465 4.711520 42 H 6.401248 3.227051 2.154068 12.969446 3.907829 43 H 3.358744 7.255661 8.681531 7.738366 5.765991 44 H 7.142067 2.102564 2.149592 12.017313 4.873370 45 H 4.093727 8.330572 10.070990 5.636204 7.081800 46 H 2.451892 5.724785 7.913818 5.653693 4.736469 47 H 5.836866 9.731878 11.644267 3.490803 8.861381 48 H 4.845702 7.640733 9.859716 3.491152 7.146782 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529709 3.905517 3.061285 0.000000 15 C 1.502776 2.891397 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829217 4.486603 17 C 3.560170 3.635873 1.395881 3.610502 4.890128 18 C 3.665094 4.402297 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852869 5.828859 20 C 4.740004 4.792659 2.440234 4.674394 6.151393 21 C 4.803384 2.523903 3.401639 5.991361 5.400272 22 C 3.912923 4.502691 6.153996 4.781123 2.437255 23 C 5.074036 5.063090 2.795242 5.183838 6.521675 24 C 4.924325 5.525324 6.981930 5.317971 3.577938 25 C 5.570148 3.465556 4.006139 6.469600 6.135780 26 C 6.153831 6.678331 8.287729 6.582873 4.722101 27 C 5.200110 5.759735 6.970150 5.365667 4.115422 28 C 7.343977 7.804676 9.381880 7.655484 5.970186 29 C 6.561696 7.031698 8.235488 6.632330 5.500949 30 C 7.521937 7.961455 9.361836 7.679693 6.298334 31 C 8.895118 9.284040 10.655564 8.982815 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617636 34 H 2.745132 1.088800 2.861438 4.219295 3.075426 35 H 2.163787 4.186900 3.522892 1.090986 2.739413 36 H 2.169382 4.235549 2.687234 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728869 39 H 3.744759 3.881855 2.131042 3.612734 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623024 5.705319 3.426524 5.378739 7.006460 42 H 4.968732 2.862449 3.710856 6.238001 5.567083 43 H 4.949705 5.363109 7.152786 5.830727 3.498244 44 H 6.419514 4.448302 4.798232 7.183155 6.978520 45 H 6.339623 6.865915 8.569692 6.883083 4.849204 46 H 4.546113 5.144431 6.109943 4.615816 3.708370 47 H 8.285440 8.716937 10.374161 8.627463 6.868300 48 H 7.026922 7.458944 8.474992 6.967814 6.135027 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619850 6.751354 0.000000 19 C 1.385810 2.786106 7.982956 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091325 6.838667 4.145970 4.710831 22 C 6.647816 7.242806 1.373359 8.010555 8.523327 23 C 2.370401 2.387672 8.613413 1.388713 1.387846 24 C 7.880109 7.709289 1.467749 9.231653 9.085136 25 C 4.601331 4.081833 7.278774 5.196783 4.729742 26 C 9.105951 9.076186 2.508232 10.472750 10.449031 27 C 8.052240 7.459994 2.478453 9.349491 8.834835 28 C 10.292112 10.056600 3.777495 11.648709 11.439534 29 C 9.368428 8.618617 3.758438 10.645438 9.979157 30 C 10.413039 9.855472 4.267172 11.730561 11.230192 31 C 11.752581 11.064298 5.695750 13.053189 12.426115 32 H 2.755115 3.855748 4.315421 3.988777 4.828916 33 H 4.123287 4.468834 3.610867 5.446873 5.718829 34 H 2.909499 4.161985 4.710947 4.189728 5.156945 35 H 4.552297 3.809448 4.074756 5.574062 4.968751 36 H 3.364301 2.985234 5.339775 4.150914 3.836318 37 H 4.554214 4.615818 4.323922 5.523067 5.571900 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869912 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346039 4.591597 7.107801 3.979083 5.090558 43 H 7.566526 8.278667 2.219613 8.921001 9.547902 44 H 5.482119 4.606834 7.994561 5.956904 5.141086 45 H 9.245337 9.483998 2.740935 10.617533 10.833424 46 H 7.273130 6.486987 2.665757 8.524235 7.850029 47 H 11.233633 11.093882 4.655402 12.600031 12.476172 48 H 9.695585 8.687916 4.628098 10.914065 10.011037 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711854 8.834451 0.000000 24 C 7.857971 2.536435 9.744890 0.000000 25 C 2.089669 7.649401 5.229554 7.998870 0.000000 26 C 8.954550 3.030224 11.058677 1.403573 9.168582 27 C 7.979897 3.768090 9.669165 1.403586 7.765930 28 C 10.001076 4.411827 12.147704 2.425106 10.003202 29 C 9.135414 4.951219 10.891645 2.425923 8.729946 30 C 10.085472 5.212711 12.075199 2.799660 9.806397 31 C 11.320569 6.617613 13.334544 4.228264 10.891926 32 H 4.797421 4.233920 4.856197 5.688926 5.924341 33 H 3.247620 3.774721 6.101611 4.628449 3.889821 34 H 2.645932 4.495237 5.140691 5.978581 4.132535 35 H 6.304369 4.871094 5.720381 4.863586 6.451909 36 H 5.961841 5.803236 4.323595 6.375070 6.415179 37 H 6.875978 4.698012 5.949080 5.370850 7.496776 38 H 3.671568 5.579652 5.076560 5.535330 3.129968 39 H 4.555883 7.206179 3.375134 7.309501 4.105544 40 H 4.635719 8.529863 2.164046 9.964696 5.930754 41 H 5.521429 9.389658 2.146654 9.745890 5.205945 42 H 1.080771 6.920716 4.803134 8.245196 3.149571 43 H 7.583065 1.081193 9.807264 2.945893 8.443043 44 H 3.134987 8.478659 5.778034 8.577888 1.081206 45 H 9.134278 2.739027 11.322257 2.164497 9.572835 46 H 7.321374 4.028635 8.747742 2.148059 6.998131 47 H 10.884294 5.077073 13.148072 3.409862 10.945874 48 H 9.437228 5.892755 11.026536 3.411013 8.802723 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810470 6.134045 8.076505 7.512406 8.386171 33 H 5.729710 4.906846 6.823009 6.145896 7.004518 34 H 7.021971 6.424231 8.241441 7.736938 8.559477 35 H 6.187015 4.660365 7.124848 5.840954 6.979123 36 H 7.660848 6.339955 8.715115 7.573917 8.679929 37 H 6.510608 5.574416 7.607203 6.818697 7.744306 38 H 6.873952 5.161516 7.720606 6.237236 7.446371 39 H 8.703649 6.880749 9.574871 7.945435 9.240759 40 H 11.149292 10.189578 12.374647 11.513561 12.544640 41 H 11.132855 9.363530 12.047620 10.425977 11.728988 42 H 9.277101 8.527637 10.405622 9.741153 10.619176 43 H 2.927941 4.311015 4.259807 5.312161 5.292821 44 H 9.750264 8.194578 10.476582 9.040052 10.153775 45 H 1.085301 3.406870 2.133617 3.878164 3.390402 46 H 3.396401 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159830 48 H 3.878313 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319222 3.301865 0.000000 34 H 9.922323 2.578393 1.778530 0.000000 35 H 8.218440 3.061681 4.287980 4.726969 0.000000 36 H 9.954848 2.501472 4.742707 4.520643 1.775697 37 H 9.050261 2.484130 4.905699 4.855744 1.774315 38 H 8.611372 4.033207 2.565755 3.473828 3.486038 39 H 10.380498 4.308763 4.507651 4.621861 3.489768 40 H 13.894255 4.521067 6.126065 4.663047 6.454469 41 H 12.859134 5.806983 6.570256 6.160508 5.525865 42 H 11.902134 4.726165 3.641577 2.544433 6.711300 43 H 6.626898 5.172554 4.590383 5.260758 5.933799 44 H 11.144934 6.857483 4.779710 5.184143 7.047402 45 H 4.583157 6.842926 5.942443 7.045494 6.646716 46 H 4.597877 5.562330 4.407910 5.911629 3.817198 47 H 2.673531 8.957464 7.718419 9.087699 8.140914 48 H 2.673379 8.041141 6.632037 8.262873 6.066084 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670171 2.395802 0.000000 40 H 4.963704 6.182550 6.006876 4.954179 0.000000 41 H 4.503580 6.272916 4.732643 2.501316 4.303076 42 H 6.195773 7.015664 4.496993 5.225832 4.232027 43 H 6.849302 5.675196 6.556652 8.260936 9.374995 44 H 7.091288 8.242617 3.648783 4.462430 6.722092 45 H 7.969848 6.712288 7.409240 9.222947 11.206603 46 H 5.513183 4.975071 4.239924 5.852989 9.415006 47 H 9.700057 8.515777 8.756393 10.637362 13.289671 48 H 7.821416 7.238435 6.321623 7.909411 11.838726 41 42 43 44 45 41 H 0.000000 42 H 5.990824 0.000000 43 H 10.432554 7.585272 0.000000 44 H 5.411246 4.166686 9.274829 0.000000 45 H 11.589519 9.336280 2.281867 10.236872 0.000000 46 H 8.334116 7.931792 4.777194 7.398282 4.298749 47 H 13.104844 11.244249 4.716766 11.428402 2.459643 48 H 10.351440 10.132141 6.331962 8.992428 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051435007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508786168 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000002 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3218 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1529 405. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001726 -0.000001421 2 9 0.000000735 -0.000001171 0.000000951 3 9 -0.000000822 0.000000870 0.000002538 4 8 -0.000000466 0.000000669 0.000000371 5 7 0.000000031 -0.000000591 0.000002626 6 7 0.000000085 -0.000000151 -0.000001269 7 7 0.000000040 0.000000378 0.000002212 8 7 0.000000548 -0.000000612 0.000003949 9 7 -0.000000908 0.000001122 -0.000003212 10 6 -0.000000098 -0.000000125 0.000000696 11 6 0.000000151 -0.000000117 -0.000000654 12 6 0.000000718 -0.000000854 0.000001114 13 6 -0.000000251 0.000000325 0.000000919 14 6 -0.000000390 0.000000499 -0.000001207 15 6 0.000000674 -0.000000550 -0.000001025 16 6 0.000000217 -0.000000338 0.000001375 17 6 -0.000000687 0.000001096 0.000001523 18 6 0.000000176 -0.000000762 -0.000002042 19 6 0.000000073 -0.000000143 0.000001784 20 6 -0.000001044 0.000001309 0.000001911 21 6 0.000000517 -0.000000790 0.000003049 22 6 0.000001116 -0.000001562 -0.000001630 23 6 -0.000000261 0.000000733 0.000002174 24 6 0.000000344 -0.000000290 -0.000002092 25 6 -0.000000479 0.000000322 0.000003731 26 6 0.000000805 -0.000000749 -0.000002689 27 6 -0.000000391 0.000000629 -0.000002016 28 6 0.000000210 -0.000000393 -0.000003117 29 6 -0.000000424 0.000000924 -0.000001991 30 6 -0.000000315 0.000000464 -0.000002745 31 6 -0.000000590 0.000000824 -0.000002990 32 1 0.000000524 -0.000000700 -0.000000539 33 1 0.000000562 -0.000000724 0.000000884 34 1 0.000000845 -0.000001331 0.000001045 35 1 -0.000000721 0.000001059 -0.000001265 36 1 -0.000000560 0.000000822 -0.000000872 37 1 -0.000000236 0.000000365 -0.000002043 38 1 -0.000000593 0.000000859 0.000001305 39 1 -0.000001110 0.000001576 0.000001313 40 1 0.000000452 -0.000000637 0.000001935 41 1 -0.000001419 0.000001978 0.000002165 42 1 0.000001024 -0.000001381 0.000002897 43 1 0.000001553 -0.000002047 -0.000002117 44 1 -0.000000512 0.000000682 0.000004111 45 1 0.000000999 -0.000001475 -0.000002916 46 1 -0.000000631 0.000000914 -0.000001385 47 1 0.000000550 -0.000000787 -0.000003439 48 1 -0.000001136 0.000001592 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000064 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -1.73D-11 DEPred=-6.03D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00126 0.00253 0.00333 0.00377 0.00624 Eigenvalues --- 0.00700 0.01027 0.01241 0.01456 0.01534 Eigenvalues --- 0.01823 0.01883 0.01921 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02173 0.02177 Eigenvalues --- 0.02185 0.02197 0.02205 0.02213 0.02222 Eigenvalues --- 0.02244 0.02245 0.02256 0.02271 0.02458 Eigenvalues --- 0.02491 0.02511 0.02792 0.03481 0.04028 Eigenvalues --- 0.04883 0.05048 0.05299 0.05619 0.05642 Eigenvalues --- 0.05681 0.05879 0.06242 0.06691 0.06769 Eigenvalues --- 0.07891 0.08368 0.08463 0.09169 0.12696 Eigenvalues --- 0.14056 0.15034 0.15493 0.15948 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16017 Eigenvalues --- 0.16064 0.16103 0.16216 0.16357 0.17154 Eigenvalues --- 0.17593 0.19705 0.20570 0.21721 0.22071 Eigenvalues --- 0.22563 0.22745 0.23105 0.23902 0.24060 Eigenvalues --- 0.24385 0.24615 0.24928 0.25008 0.25021 Eigenvalues --- 0.25305 0.25505 0.25851 0.26647 0.27292 Eigenvalues --- 0.28120 0.28759 0.30188 0.31565 0.32071 Eigenvalues --- 0.32857 0.33721 0.34237 0.34447 0.34452 Eigenvalues --- 0.34525 0.34638 0.34892 0.35119 0.35340 Eigenvalues --- 0.35356 0.35443 0.35455 0.35504 0.35565 Eigenvalues --- 0.35579 0.35894 0.36006 0.36132 0.36412 Eigenvalues --- 0.36850 0.41091 0.41750 0.42314 0.42554 Eigenvalues --- 0.43099 0.44680 0.44940 0.45468 0.46151 Eigenvalues --- 0.46548 0.46784 0.47355 0.47500 0.47655 Eigenvalues --- 0.48613 0.49188 0.49636 0.49885 0.52357 Eigenvalues --- 0.52805 0.53742 0.55124 0.56333 0.61200 Eigenvalues --- 0.63475 0.67151 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.54480289D-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: 0.25289 0.74711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002906 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12102 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.494309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634601 2.626968 2 9 0 -3.562401 -1.015007 1.752417 3 9 0 -6.953962 -0.905609 -1.479328 4 8 0 -0.769886 0.274430 -1.204632 5 7 0 -2.137350 1.986083 0.763355 6 7 0 1.555958 -1.068997 0.257761 7 7 0 -1.854324 2.696421 -0.350205 8 7 0 -3.725102 3.486000 0.631390 9 7 0 8.612479 0.930553 -1.744895 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583187 0.304554 12 6 0 -1.380412 0.793583 1.067052 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802348 -2.536699 -0.889508 15 6 0 0.488939 -1.406936 0.914053 16 6 0 -3.934270 -0.801762 0.468429 17 6 0 -3.417884 -0.209597 -1.772298 18 6 0 2.655413 -0.964866 1.078216 19 6 0 -5.274556 -0.972019 0.160024 20 6 0 -4.752574 -0.369357 -2.133835 21 6 0 -3.259351 2.458859 1.324991 22 6 0 2.411235 -1.234804 2.402462 23 6 0 -5.660628 -0.748165 -1.155029 24 6 0 3.942455 -0.572230 0.492001 25 6 0 -2.835249 3.584361 -0.383839 26 6 0 5.139122 -0.645811 1.221791 27 6 0 3.981916 -0.108089 -0.832034 28 6 0 6.341860 -0.258864 0.652619 29 6 0 5.179305 0.280019 -1.412985 30 6 0 6.366934 0.207632 -0.670673 31 6 0 7.604549 0.605899 -1.262791 32 1 0 -1.531693 -2.009327 1.068482 33 1 0 -0.329684 1.063314 1.196407 34 1 0 -1.763217 0.383639 2.000267 35 1 0 -0.133371 -2.135607 -1.652296 36 1 0 -1.793938 -2.674856 -1.328529 37 1 0 -0.424948 -3.511910 -0.571109 38 1 0 -0.984560 1.224257 -1.279142 39 1 0 -2.686337 0.080449 -2.518306 40 1 0 -5.988809 -1.266223 0.920304 41 1 0 -5.089213 -0.205155 -3.151714 42 1 0 -3.685199 2.035957 2.223807 43 1 0 3.094478 -1.210511 3.240057 44 1 0 -2.900074 4.327754 -1.166254 45 1 0 5.136990 -1.019396 2.240765 46 1 0 3.056251 -0.054393 -1.394966 47 1 0 7.263706 -0.320098 1.221987 48 1 0 5.202763 0.640869 -2.436312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466346 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686939 3.058258 4.819717 7 N 5.870430 4.594915 6.344750 2.787847 1.350814 8 N 7.094310 4.641361 5.845246 4.734813 2.188177 9 N 9.345413 12.815775 15.676610 9.420784 11.088927 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373022 2.395639 3.814175 12 C 3.593835 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826774 14 C 3.952705 4.112566 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232849 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254460 9.944075 4.298828 5.637181 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883527 3.513158 5.730096 4.167512 1.340834 22 C 1.712618 6.012919 10.143154 5.040679 5.809510 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078321 5.079524 6.601715 25 C 7.016874 5.123137 6.190616 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453740 7.751392 27 C 4.966723 8.026120 10.984009 4.781713 6.661549 28 C 6.077430 9.993783 13.481185 7.369581 8.772061 29 C 6.285474 9.386921 12.191238 5.952842 7.821800 30 C 6.759674 10.293585 13.391769 7.157079 8.805803 31 C 8.184273 11.679879 14.638367 8.381195 10.045635 32 H 2.797566 2.362247 6.091841 3.311034 4.052558 33 H 3.242706 3.883172 7.410619 2.565366 2.075257 34 H 3.292175 2.292313 6.380719 3.357084 2.058581 35 H 4.400369 4.960450 6.932768 2.532555 5.180698 36 H 4.822500 3.921070 5.456997 3.124472 5.120377 37 H 3.893428 4.634319 7.088420 3.854440 5.911095 38 H 5.145700 4.566171 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834335 40 H 6.972101 2.577397 2.611474 5.841756 5.043398 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779745 3.089607 5.748985 4.832828 2.128672 43 H 2.449532 6.823880 11.105706 6.074013 6.612435 44 H 7.958811 6.123921 6.627225 4.579149 3.128667 45 H 4.435731 8.713088 12.650817 6.959593 8.008226 46 H 4.892908 7.391573 10.046694 3.844956 5.982925 47 H 6.781244 10.861346 14.483853 8.413118 9.690649 48 H 7.109332 9.854718 12.292004 6.109325 8.119405 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705952 12.821581 0.000000 10 C 3.190638 2.945205 4.382876 10.306597 0.000000 11 C 2.483552 4.439155 5.825467 10.024956 1.556565 12 C 3.570214 2.419505 3.596732 10.381892 1.549781 13 C 4.631072 3.311404 4.125343 11.732353 1.531776 14 C 3.005326 5.364983 6.865021 10.069384 2.546714 15 C 1.297479 4.891499 6.463656 8.861477 2.529085 16 C 5.500764 4.151340 4.295952 12.857707 2.570216 17 C 5.440479 3.593328 4.419223 12.084301 2.544849 18 C 1.375787 5.981900 7.792356 6.859242 4.381875 19 C 6.831902 5.041406 4.743092 14.145609 3.860762 20 C 6.782832 4.580413 4.854476 13.433752 3.839953 21 C 6.063988 2.199276 1.324018 12.357195 3.507060 22 C 2.314893 6.420802 7.942122 7.768189 4.752867 23 C 7.360572 5.196235 4.986552 14.383588 4.326882 24 C 2.448881 6.707909 8.676410 5.391770 5.483915 25 C 6.430249 1.323550 1.353589 11.829863 4.039280 26 C 3.734636 7.908854 9.797699 4.832220 6.781077 27 C 2.827768 6.493006 8.628859 4.832619 5.528875 28 C 4.870019 8.770222 10.740958 3.509772 7.875784 29 C 4.211874 7.512685 9.682265 3.509991 6.822341 30 C 5.063325 8.595688 10.690755 2.592111 7.896372 31 C 6.457771 9.730024 11.842461 1.163507 9.212535 32 H 3.327924 4.925528 5.933018 10.929878 2.141533 33 H 2.997241 2.717273 4.209217 9.414413 2.165401 34 H 4.020374 3.298785 3.917583 11.044475 2.202766 35 H 2.764020 5.292033 7.051114 9.268214 2.818814 36 H 4.039419 5.459980 6.747357 11.021155 2.763028 37 H 3.252512 6.374582 7.829927 10.138458 3.497047 38 H 3.751709 1.945939 4.034375 9.612822 1.929712 39 H 5.198543 3.498030 4.753671 11.357116 2.708862 40 H 7.576369 5.866064 5.271761 15.004223 4.724331 41 H 7.518579 5.170310 5.458690 13.820468 4.711520 42 H 6.401235 3.227051 2.154068 12.969403 3.907833 43 H 3.358744 7.255670 8.681534 7.738361 5.765996 44 H 7.142056 2.102564 2.149592 12.017266 4.873372 45 H 4.093722 8.330600 10.071016 5.636205 7.081807 46 H 2.451899 5.724706 7.913738 5.653692 4.736445 47 H 5.836863 9.731888 11.644273 3.490803 8.861383 48 H 4.845706 7.640655 9.859631 3.491152 7.146761 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829221 4.486601 17 C 3.560170 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740005 4.792659 2.440234 4.674399 6.151394 21 C 4.803386 2.523904 3.401645 5.991366 5.400270 22 C 3.912923 4.502694 6.153998 4.781121 2.437255 23 C 5.074036 5.063089 2.795241 5.183843 6.521675 24 C 4.924325 5.525309 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153829 6.678332 8.287730 6.582865 4.722099 27 C 5.200114 5.759696 6.970140 5.365691 4.115424 28 C 7.343976 7.804671 9.381880 7.655482 5.970185 29 C 6.561700 7.031659 8.235478 6.632353 5.500951 30 C 7.521938 7.961432 9.361831 7.679703 6.298334 31 C 8.895119 9.284014 10.655558 8.982827 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881854 2.131041 3.612736 4.906708 40 H 5.162142 5.049916 3.426957 5.638164 6.479278 41 H 5.623025 5.705319 3.426524 5.378743 7.006462 42 H 4.968736 2.862450 3.710863 6.238008 5.567081 43 H 4.949705 5.363114 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339617 6.865932 8.569696 6.883063 4.849199 46 H 4.546120 5.144374 6.109928 4.615856 3.708374 47 H 8.285437 8.716941 10.374164 8.627454 6.868298 48 H 7.026927 7.458892 8.474978 6.967848 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751355 0.000000 19 C 1.385810 2.786106 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091331 6.838656 4.145977 4.710838 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370401 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709290 1.467750 9.231649 9.085137 25 C 4.601335 4.081838 7.278766 5.196788 4.729747 26 C 9.105950 9.076189 2.508231 10.472749 10.449034 27 C 8.052229 7.459989 2.478453 9.349483 8.834833 28 C 10.292109 10.056602 3.777495 11.648707 11.439537 29 C 9.368416 8.618613 3.758438 10.645430 9.979156 30 C 10.413032 9.855471 4.267172 11.730555 11.230192 31 C 11.752573 11.064296 5.695750 13.053183 12.426115 32 H 2.755114 3.855746 4.315420 3.988775 4.828914 33 H 4.123287 4.468835 3.610857 5.446873 5.718829 34 H 2.909497 4.161983 4.710938 4.189726 5.156943 35 H 4.552302 3.809454 4.074757 5.574068 4.968759 36 H 3.364307 2.985236 5.339776 4.150922 3.836323 37 H 4.554216 4.615820 4.323925 5.523071 5.571903 38 H 3.982405 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346048 4.591604 7.107790 3.979092 5.090566 43 H 7.566525 8.278671 2.219612 8.920999 9.547905 44 H 5.482124 4.606839 7.994554 5.956909 5.141091 45 H 9.245339 9.484003 2.740934 10.617534 10.833428 46 H 7.273114 6.486979 2.665757 8.524224 7.850025 47 H 11.233633 11.093886 4.655402 12.600031 12.476176 48 H 9.695570 8.687908 4.628098 10.914055 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834451 0.000000 24 C 7.857950 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229559 7.998852 0.000000 26 C 8.954550 3.030226 11.058677 1.403573 9.168588 27 C 7.979845 3.768088 9.669161 1.403586 7.765874 28 C 10.001067 4.411827 12.147704 2.425106 10.003197 29 C 9.135358 4.951216 10.891641 2.425923 8.729885 30 C 10.085438 5.212709 12.075197 2.799659 9.806362 31 C 11.320530 6.617611 13.334542 4.228264 10.891886 32 H 4.797424 4.233919 4.856195 5.688926 5.924343 33 H 3.247618 3.774726 6.101611 4.628431 3.889821 34 H 2.645931 4.495238 5.140689 5.978566 4.132535 35 H 6.304372 4.871091 5.720388 4.863591 6.451912 36 H 5.961848 5.803234 4.323601 6.375075 6.415183 37 H 6.875981 4.698007 5.949083 5.370859 7.496779 38 H 3.671569 5.579661 5.076560 5.535323 3.129969 39 H 4.555887 7.206184 3.375134 7.309503 4.105548 40 H 4.635725 8.529860 2.164046 9.964691 5.930759 41 H 5.521436 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920716 4.803143 8.245175 3.149570 43 H 7.583067 1.081193 9.807264 2.945892 8.443050 44 H 3.134987 8.478666 5.778039 8.577871 1.081206 45 H 9.134300 2.739031 11.322258 2.164496 9.572864 46 H 7.321300 4.028632 8.747735 2.148060 6.998049 47 H 10.884298 5.077074 13.148074 3.409862 10.945884 48 H 9.437153 5.892751 11.026530 3.411013 8.802637 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729712 4.906797 6.823002 6.145848 7.004490 34 H 7.021972 6.424195 8.241435 7.736902 8.559455 35 H 6.187007 4.660391 7.124845 5.840980 6.979134 36 H 7.660841 6.339976 8.715112 7.573939 8.679939 37 H 6.510599 5.574453 7.607201 6.818735 7.744324 38 H 6.873959 5.161486 7.720608 6.237206 7.446357 39 H 8.703654 6.880746 9.574876 7.945432 9.240759 40 H 11.149289 10.189569 12.374644 11.513552 12.544633 41 H 11.132859 9.363531 12.047625 10.425979 11.728992 42 H 9.277099 8.527588 10.405612 9.741100 10.619142 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750271 8.194522 10.476579 9.039989 10.153740 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319191 3.301865 0.000000 34 H 9.922298 2.578393 1.778530 0.000000 35 H 8.218453 3.061681 4.287977 4.726967 0.000000 36 H 9.954860 2.501473 4.742706 4.520644 1.775697 37 H 9.050281 2.484130 4.905697 4.855743 1.774315 38 H 8.611355 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308761 4.507652 4.621859 3.489773 40 H 13.894247 4.521066 6.126064 4.663045 6.454476 41 H 12.859138 5.806981 6.570257 6.160506 5.525873 42 H 11.902094 4.726170 3.641575 2.544433 6.711305 43 H 6.626894 5.172553 4.590390 5.260761 5.933796 44 H 11.144892 6.857485 4.779710 5.184143 7.047405 45 H 4.583157 6.842920 5.942466 7.045510 6.646695 46 H 4.597876 5.562336 4.407839 5.911579 3.817245 47 H 2.673531 8.957461 7.718423 9.087701 8.140904 48 H 2.673378 8.041146 6.631974 8.262826 6.066121 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131079 4.670172 2.395802 0.000000 40 H 4.963712 6.182554 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303076 42 H 6.195783 7.015670 4.496995 5.225837 4.232036 43 H 6.849299 5.675190 6.556662 8.260942 9.374991 44 H 7.091291 8.242620 3.648784 4.462435 6.722097 45 H 7.969829 6.712259 7.409258 9.222953 11.206602 46 H 5.513219 4.975129 4.239873 5.852982 9.414994 47 H 9.700048 8.515765 8.756402 10.637368 13.289669 48 H 7.821448 7.238487 6.321578 7.909405 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585272 0.000000 44 H 5.411252 4.166685 9.274838 0.000000 45 H 11.589523 9.336300 2.281878 10.236903 0.000000 46 H 8.334115 7.931724 4.777187 7.398198 4.298749 47 H 13.104849 11.244251 4.716768 11.428414 2.459643 48 H 10.351440 10.132071 6.331954 8.992337 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053034619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510386004 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 264 162. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001212 -0.000001694 -0.000001348 2 9 0.000000815 -0.000001164 0.000001018 3 9 -0.000000629 0.000000898 0.000002586 4 8 -0.000000533 0.000000730 0.000000555 5 7 0.000000265 -0.000000529 0.000002357 6 7 0.000000106 -0.000000184 -0.000001387 7 7 -0.000000088 0.000000250 0.000002501 8 7 0.000000312 -0.000000538 0.000004004 9 7 -0.000000772 0.000001146 -0.000003263 10 6 -0.000000027 0.000000054 0.000000545 11 6 0.000000157 -0.000000240 -0.000000615 12 6 0.000000510 -0.000000757 0.000001148 13 6 -0.000000188 0.000000274 0.000001118 14 6 -0.000000373 0.000000572 -0.000001238 15 6 0.000000453 -0.000000574 -0.000001099 16 6 0.000000198 -0.000000322 0.000001239 17 6 -0.000000783 0.000001102 0.000001430 18 6 0.000000486 -0.000000689 -0.000001817 19 6 0.000000088 -0.000000146 0.000001775 20 6 -0.000000944 0.000001327 0.000001933 21 6 0.000000518 -0.000000808 0.000003052 22 6 0.000001078 -0.000001543 -0.000001792 23 6 -0.000000536 0.000000680 0.000002123 24 6 0.000000277 -0.000000299 -0.000002110 25 6 -0.000000208 0.000000232 0.000003592 26 6 0.000000558 -0.000000764 -0.000002695 27 6 -0.000000362 0.000000535 -0.000001837 28 6 0.000000310 -0.000000371 -0.000003053 29 6 -0.000000555 0.000000922 -0.000002111 30 6 -0.000000263 0.000000463 -0.000002735 31 6 -0.000000662 0.000000812 -0.000002964 32 1 0.000000500 -0.000000711 -0.000000558 33 1 0.000000557 -0.000000778 0.000000857 34 1 0.000000908 -0.000001297 0.000001067 35 1 -0.000000732 0.000001036 -0.000001269 36 1 -0.000000571 0.000000827 -0.000000874 37 1 -0.000000229 0.000000348 -0.000002027 38 1 -0.000000580 0.000000804 0.000001263 39 1 -0.000001124 0.000001585 0.000001289 40 1 0.000000437 -0.000000636 0.000001912 41 1 -0.000001409 0.000001976 0.000002186 42 1 0.000001024 -0.000001454 0.000002960 43 1 0.000001478 -0.000002072 -0.000002143 44 1 -0.000000534 0.000000716 0.000004100 45 1 0.000001026 -0.000001424 -0.000002945 46 1 -0.000000632 0.000000897 -0.000001387 47 1 0.000000559 -0.000000761 -0.000003451 48 1 -0.000001097 0.000001569 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000016 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 5.00D-12 DEPred=-2.49D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00113 0.00230 0.00351 0.00374 0.00632 Eigenvalues --- 0.00697 0.01029 0.01267 0.01454 0.01535 Eigenvalues --- 0.01823 0.01888 0.01922 0.02050 0.02061 Eigenvalues --- 0.02123 0.02130 0.02168 0.02172 0.02179 Eigenvalues --- 0.02186 0.02197 0.02206 0.02215 0.02223 Eigenvalues --- 0.02244 0.02246 0.02256 0.02270 0.02464 Eigenvalues --- 0.02489 0.02511 0.02790 0.03474 0.04039 Eigenvalues --- 0.04889 0.05079 0.05309 0.05621 0.05643 Eigenvalues --- 0.05680 0.05881 0.06246 0.06697 0.06753 Eigenvalues --- 0.07890 0.08378 0.08517 0.09178 0.12737 Eigenvalues --- 0.14354 0.15043 0.15617 0.15950 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16018 Eigenvalues --- 0.16067 0.16104 0.16240 0.16368 0.17165 Eigenvalues --- 0.17625 0.19708 0.20548 0.21853 0.22068 Eigenvalues --- 0.22598 0.22751 0.23147 0.23902 0.24071 Eigenvalues --- 0.24427 0.24623 0.24922 0.25006 0.25018 Eigenvalues --- 0.25308 0.25538 0.25878 0.26640 0.27310 Eigenvalues --- 0.28097 0.28759 0.30215 0.31602 0.32140 Eigenvalues --- 0.32897 0.33675 0.34239 0.34452 0.34458 Eigenvalues --- 0.34547 0.34639 0.34893 0.35139 0.35341 Eigenvalues --- 0.35357 0.35445 0.35464 0.35499 0.35573 Eigenvalues --- 0.35576 0.35895 0.36029 0.36175 0.36427 Eigenvalues --- 0.36859 0.41175 0.41863 0.42324 0.42696 Eigenvalues --- 0.43114 0.44736 0.44945 0.45536 0.46152 Eigenvalues --- 0.46540 0.46890 0.47321 0.47492 0.47719 Eigenvalues --- 0.48784 0.49317 0.49611 0.50270 0.52270 Eigenvalues --- 0.52858 0.53766 0.55238 0.56350 0.61167 Eigenvalues --- 0.63433 0.67314 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.82912016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96260 0.03740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 -0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 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 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.565411D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634593 2.626969 2 9 0 -3.562402 -1.015009 1.752416 3 9 0 -6.953959 -0.905612 -1.479333 4 8 0 -0.769886 0.274434 -1.204629 5 7 0 -2.137355 1.986083 0.763358 6 7 0 1.555959 -1.068996 0.257761 7 7 0 -1.854327 2.696424 -0.350200 8 7 0 -3.725111 3.485995 0.631391 9 7 0 8.612482 0.930541 -1.744900 10 6 0 -1.497534 -0.216572 -0.102428 11 6 0 -0.873331 -1.583185 0.304556 12 6 0 -1.380415 0.793584 1.067055 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802347 -2.536696 -0.889507 15 6 0 0.488940 -1.406932 0.914054 16 6 0 -3.934270 -0.801763 0.468427 17 6 0 -3.417882 -0.209595 -1.772299 18 6 0 2.655414 -0.964863 1.078216 19 6 0 -5.274556 -0.972021 0.160020 20 6 0 -4.752572 -0.369356 -2.133837 21 6 0 -3.259358 2.458855 1.324992 22 6 0 2.411236 -1.234797 2.402463 23 6 0 -5.660626 -0.748166 -1.155033 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835255 3.584361 -0.383836 26 6 0 5.139124 -0.645811 1.221790 27 6 0 3.981918 -0.108091 -0.832035 28 6 0 6.341862 -0.258867 0.652617 29 6 0 5.179308 0.280015 -1.412988 30 6 0 6.366936 0.207626 -0.670676 31 6 0 7.604552 0.605890 -1.262795 32 1 0 -1.531692 -2.009325 1.068484 33 1 0 -0.329688 1.063317 1.196411 34 1 0 -1.763220 0.383639 2.000270 35 1 0 -0.133370 -2.135603 -1.652295 36 1 0 -1.793936 -2.674854 -1.328528 37 1 0 -0.424945 -3.511907 -0.571108 38 1 0 -0.984561 1.224261 -1.279138 39 1 0 -2.686335 0.080453 -2.518305 40 1 0 -5.988809 -1.266227 0.920300 41 1 0 -5.089209 -0.205154 -3.151716 42 1 0 -3.685208 2.035950 2.223806 43 1 0 3.094479 -1.210503 3.240058 44 1 0 -2.900080 4.327754 -1.166249 45 1 0 5.136992 -1.019395 2.240764 46 1 0 3.056253 -0.054395 -1.394968 47 1 0 7.263708 -0.320102 1.221985 48 1 0 5.202765 0.640863 -2.436316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546379 4.266723 6.301646 0.000000 5 N 4.998361 3.466345 6.049070 2.944943 0.000000 6 N 2.562184 5.332404 8.686939 3.058258 4.819721 7 N 5.870426 4.594915 6.344750 2.787848 1.350814 8 N 7.094307 4.641358 5.845240 4.734812 2.188177 9 N 9.345413 12.815779 15.676610 9.420786 11.088937 10 C 3.816018 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373022 2.395639 3.814175 12 C 3.593832 2.915784 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112565 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751075 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637184 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558639 21 C 5.883525 3.513155 5.730092 4.167511 1.340834 22 C 1.712617 6.012921 10.143155 5.040677 5.809510 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622835 11.078321 5.079524 6.601721 25 C 7.016871 5.123135 6.190614 3.986862 2.087489 26 C 4.703081 8.725505 12.393798 6.453740 7.751398 27 C 4.966723 8.026123 10.984009 4.781714 6.661557 28 C 6.077430 9.993786 13.481185 7.369581 8.772068 29 C 6.285474 9.386925 12.191238 5.952844 7.821809 30 C 6.759674 10.293589 13.391769 7.157080 8.805812 31 C 8.184273 11.679883 14.638366 8.381196 10.045644 32 H 2.797566 2.362247 6.091842 3.311034 4.052557 33 H 3.242703 3.883172 7.410619 2.565366 2.075257 34 H 3.292173 2.292314 6.380719 3.357084 2.058581 35 H 4.400371 4.960449 6.932765 2.532556 5.180698 36 H 4.822501 3.921068 5.456995 3.124473 5.120377 37 H 3.893431 4.634318 7.088419 3.854441 5.911095 38 H 5.145696 4.566171 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779743 3.089602 5.748979 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074010 6.612435 44 H 7.958808 6.123920 6.627223 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959593 8.008230 46 H 4.892908 7.391576 10.046693 3.844957 5.982933 47 H 6.781244 10.861350 14.483854 8.413118 9.690656 48 H 7.109332 9.854722 12.292004 6.109328 8.119415 6 7 8 9 10 6 N 0.000000 7 N 5.116450 0.000000 8 N 6.984071 2.255388 0.000000 9 N 7.602849 10.705963 12.821595 0.000000 10 C 3.190640 2.945206 4.382875 10.306600 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381900 1.549781 13 C 4.631073 3.311404 4.125340 11.732355 1.531776 14 C 3.005324 5.364984 6.865019 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151340 4.295949 12.857709 2.570216 17 C 5.440479 3.593329 4.419220 12.084301 2.544849 18 C 1.375787 5.981902 7.792360 6.859242 4.381875 19 C 6.831903 5.041406 4.743087 14.145610 3.860762 20 C 6.782831 4.580413 4.854472 13.433751 3.839953 21 C 6.063992 2.199277 1.324018 12.357208 3.507059 22 C 2.314894 6.420800 7.942123 7.768189 4.752866 23 C 7.360572 5.196236 4.986547 14.383588 4.326882 24 C 2.448881 6.707914 8.676417 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829875 4.039280 26 C 3.734636 7.908859 9.797706 4.832220 6.781078 27 C 2.827768 6.493014 8.628868 4.832619 5.528877 28 C 4.870019 8.770229 10.740967 3.509772 7.875786 29 C 4.211874 7.512694 9.682276 3.509991 6.822344 30 C 5.063325 8.595696 10.690767 2.592111 7.896375 31 C 6.457771 9.730034 11.842474 1.163507 9.212538 32 H 3.327924 4.925528 5.933016 10.929877 2.141533 33 H 2.997247 2.717272 4.209218 9.414422 2.165401 34 H 4.020377 3.298785 3.917583 11.044483 2.202767 35 H 2.764019 5.292034 7.051113 9.268211 2.818814 36 H 4.039418 5.459982 6.747353 11.021152 2.763029 37 H 3.252510 6.374583 7.829925 10.138453 3.497047 38 H 3.751710 1.945940 4.034374 9.612827 1.929712 39 H 5.198542 3.498031 4.753668 11.357115 2.708862 40 H 7.576370 5.866064 5.271756 15.004225 4.724331 41 H 7.518578 5.170310 5.458686 13.820466 4.711520 42 H 6.401239 3.227051 2.154068 12.969416 3.907831 43 H 3.358744 7.255668 8.681535 7.738361 5.765995 44 H 7.142059 2.102564 2.149592 12.017279 4.873372 45 H 4.093721 8.330603 10.071022 5.636205 7.081808 46 H 2.451899 5.724713 7.913747 5.653692 4.736447 47 H 5.836863 9.731894 11.644283 3.490803 8.861385 48 H 4.845706 7.640665 9.859644 3.491151 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803384 2.523903 3.401642 5.991364 5.400270 22 C 3.912923 4.502694 6.153998 4.781121 2.437255 23 C 5.074036 5.063089 2.795241 5.183842 6.521675 24 C 4.924325 5.525314 6.981928 5.317974 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153828 6.678337 8.287731 6.582864 4.722099 27 C 5.200114 5.759702 6.970142 5.365688 4.115424 28 C 7.343975 7.804676 9.381881 7.655480 5.970184 29 C 6.561700 7.031666 8.235479 6.632351 5.500951 30 C 7.521938 7.961438 9.361832 7.679701 6.298334 31 C 8.895118 9.284021 10.655559 8.982824 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744759 3.881854 2.131041 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710859 6.238005 5.567082 43 H 4.949705 5.363113 7.152788 5.830725 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339617 6.865936 8.569697 6.883062 4.849199 46 H 4.546120 5.144380 6.109929 4.615853 3.708374 47 H 8.285437 8.716947 10.374165 8.627452 6.868297 48 H 7.026928 7.458900 8.474980 6.967845 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091328 6.838660 4.145973 4.710834 22 C 6.647816 7.242809 1.373360 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085136 25 C 4.601334 4.081837 7.278769 5.196786 4.729745 26 C 9.105952 9.076189 2.508231 10.472750 10.449034 27 C 8.052230 7.459989 2.478453 9.349484 8.834832 28 C 10.292111 10.056602 3.777495 11.648708 11.439537 29 C 9.368419 8.618613 3.758438 10.645431 9.979155 30 C 10.413034 9.855471 4.267171 11.730557 11.230192 31 C 11.752575 11.064296 5.695750 13.053184 12.426114 32 H 2.755114 3.855747 4.315420 3.988776 4.828915 33 H 4.123288 4.468835 3.610861 5.446873 5.718829 34 H 2.909497 4.161983 4.710941 4.189727 5.156943 35 H 4.552300 3.809452 4.074756 5.574066 4.968756 36 H 3.364305 2.985236 5.339776 4.150919 3.836322 37 H 4.554216 4.615820 4.323924 5.523070 5.571903 38 H 3.982404 2.867089 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149298 40 H 2.154308 3.869912 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346043 4.591600 7.107794 3.979086 5.090561 43 H 7.566526 8.278670 2.219612 8.921001 9.547905 44 H 5.482122 4.606838 7.994557 5.956907 5.141089 45 H 9.245341 9.484003 2.740934 10.617536 10.833428 46 H 7.273116 6.486978 2.665757 8.524225 7.850024 47 H 11.233636 11.093886 4.655402 12.600033 12.476175 48 H 9.695572 8.687908 4.628098 10.914056 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229556 7.998858 0.000000 26 C 8.954558 3.030226 11.058678 1.403573 9.168594 27 C 7.979853 3.768088 9.669161 1.403586 7.765883 28 C 10.001077 4.411828 12.147705 2.425106 10.003205 29 C 9.135369 4.951216 10.891641 2.425923 8.729896 30 C 10.085448 5.212709 12.075197 2.799659 9.806373 31 C 11.320541 6.617611 13.334542 4.228264 10.891897 32 H 4.797422 4.233919 4.856196 5.688926 5.924343 33 H 3.247619 3.774725 6.101611 4.628437 3.889821 34 H 2.645932 4.495239 5.140689 5.978571 4.132535 35 H 6.304370 4.871091 5.720385 4.863590 6.451912 36 H 5.961845 5.803234 4.323599 6.375073 6.415182 37 H 6.875980 4.698007 5.949083 5.370856 7.496779 38 H 3.671569 5.579658 5.076559 5.535325 3.129969 39 H 4.555885 7.206182 3.375134 7.309502 4.105547 40 H 4.635721 8.529862 2.164046 9.964693 5.930757 41 H 5.521432 9.389661 2.146654 9.745892 5.205948 42 H 1.080770 6.920718 4.803138 8.245182 3.149570 43 H 7.583068 1.081193 9.807265 2.945892 8.443049 44 H 3.134987 8.478665 5.778037 8.577876 1.081206 45 H 9.134307 2.739031 11.322259 2.164496 9.572869 46 H 7.321308 4.028632 8.747735 2.148060 6.998057 47 H 10.884307 5.077074 13.148074 3.409862 10.945892 48 H 9.437164 5.892751 11.026530 3.411013 8.802649 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729718 4.906805 6.823009 6.145856 7.004498 34 H 7.021977 6.424201 8.241440 7.736909 8.559461 35 H 6.187005 4.660389 7.124843 5.840977 6.979131 36 H 7.660840 6.339974 8.715110 7.573937 8.679937 37 H 6.510595 5.574449 7.607197 6.818730 7.744320 38 H 6.873960 5.161490 7.720610 6.237210 7.446360 39 H 8.703653 6.880745 9.574875 7.945431 9.240759 40 H 11.149291 10.189570 12.374646 11.513554 12.544635 41 H 11.132858 9.363530 12.047623 10.425977 11.728990 42 H 9.277107 8.527597 10.405622 9.741110 10.619153 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750276 8.194530 10.476587 9.039999 10.153750 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319200 3.301865 0.000000 34 H 9.922305 2.578392 1.778530 0.000000 35 H 8.218450 3.061681 4.287978 4.726967 0.000000 36 H 9.954857 2.501473 4.742707 4.520643 1.775697 37 H 9.050276 2.484130 4.905698 4.855743 1.774315 38 H 8.611359 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308762 4.507652 4.621859 3.489772 40 H 13.894250 4.521067 6.126064 4.663045 6.454473 41 H 12.859136 5.806983 6.570257 6.160506 5.525870 42 H 11.902107 4.726167 3.641576 2.544433 6.711302 43 H 6.626894 5.172554 4.590389 5.260761 5.933796 44 H 11.144904 6.857485 4.779710 5.184143 7.047405 45 H 4.583157 6.842919 5.942470 7.045514 6.646694 46 H 4.597876 5.562336 4.407847 5.911585 3.817242 47 H 2.673531 8.957461 7.718430 9.087707 8.140903 48 H 2.673378 8.041146 6.631983 8.262833 6.066118 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131080 4.670172 2.395802 0.000000 40 H 4.963709 6.182553 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303076 42 H 6.195778 7.015667 4.496994 5.225834 4.232030 43 H 6.849300 5.675191 6.556659 8.260940 9.374993 44 H 7.091292 8.242620 3.648785 4.462434 6.722095 45 H 7.969828 6.712256 7.409259 9.222952 11.206605 46 H 5.513217 4.975125 4.239877 5.852981 9.414996 47 H 9.700047 8.515761 8.756404 10.637367 13.289672 48 H 7.821445 7.238482 6.321584 7.909405 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990827 0.000000 43 H 10.432558 7.585274 0.000000 44 H 5.411250 4.166685 9.274836 0.000000 45 H 11.589522 9.336307 2.281878 10.236908 0.000000 46 H 8.334114 7.931732 4.777187 7.398206 4.298749 47 H 13.104848 11.244261 4.716769 11.428422 2.459643 48 H 10.351439 10.132082 6.331954 8.992349 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052759240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510110485 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3453 3296. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2447 948. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001250 -0.000001679 -0.000001392 2 9 0.000000819 -0.000001154 0.000001012 3 9 -0.000000617 0.000000901 0.000002595 4 8 -0.000000542 0.000000767 0.000000529 5 7 0.000000302 -0.000000517 0.000002292 6 7 0.000000229 -0.000000118 -0.000001425 7 7 -0.000000151 0.000000089 0.000002620 8 7 0.000000237 -0.000000426 0.000003995 9 7 -0.000000806 0.000001159 -0.000003244 10 6 -0.000000012 0.000000045 0.000000595 11 6 0.000000119 -0.000000200 -0.000000635 12 6 0.000000453 -0.000000653 0.000001157 13 6 -0.000000178 0.000000258 0.000001108 14 6 -0.000000374 0.000000540 -0.000001238 15 6 0.000000328 -0.000000656 -0.000000990 16 6 0.000000181 -0.000000352 0.000001264 17 6 -0.000000810 0.000001099 0.000001408 18 6 0.000000583 -0.000000683 -0.000001701 19 6 0.000000087 -0.000000135 0.000001768 20 6 -0.000000962 0.000001317 0.000001952 21 6 0.000000706 -0.000000902 0.000003025 22 6 0.000001081 -0.000001552 -0.000001892 23 6 -0.000000529 0.000000694 0.000002092 24 6 0.000000272 -0.000000306 -0.000002122 25 6 -0.000000199 0.000000262 0.000003572 26 6 0.000000421 -0.000000796 -0.000002726 27 6 -0.000000405 0.000000505 -0.000001734 28 6 0.000000280 -0.000000479 -0.000002792 29 6 -0.000000803 0.000000932 -0.000002218 30 6 -0.000000353 0.000000445 -0.000002703 31 6 -0.000000296 0.000000908 -0.000003138 32 1 0.000000499 -0.000000708 -0.000000563 33 1 0.000000537 -0.000000786 0.000000855 34 1 0.000000918 -0.000001313 0.000001064 35 1 -0.000000718 0.000001046 -0.000001283 36 1 -0.000000574 0.000000830 -0.000000872 37 1 -0.000000227 0.000000350 -0.000002025 38 1 -0.000000557 0.000000795 0.000001250 39 1 -0.000001120 0.000001575 0.000001290 40 1 0.000000437 -0.000000632 0.000001916 41 1 -0.000001407 0.000001973 0.000002190 42 1 0.000001003 -0.000001445 0.000002987 43 1 0.000001453 -0.000002072 -0.000002179 44 1 -0.000000542 0.000000734 0.000004081 45 1 0.000001044 -0.000001413 -0.000002970 46 1 -0.000000599 0.000000906 -0.000001390 47 1 0.000000613 -0.000000752 -0.000003452 48 1 -0.000001070 0.000001598 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004081 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000036 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00124 0.00257 0.00347 0.00386 0.00624 Eigenvalues --- 0.00694 0.01025 0.01242 0.01451 0.01534 Eigenvalues --- 0.01825 0.01881 0.01923 0.02051 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02173 0.02178 Eigenvalues --- 0.02186 0.02197 0.02205 0.02213 0.02223 Eigenvalues --- 0.02244 0.02246 0.02256 0.02270 0.02455 Eigenvalues --- 0.02492 0.02511 0.02791 0.03475 0.04040 Eigenvalues --- 0.04895 0.05047 0.05301 0.05621 0.05643 Eigenvalues --- 0.05680 0.05874 0.06244 0.06694 0.06769 Eigenvalues --- 0.07889 0.08377 0.08499 0.09175 0.12685 Eigenvalues --- 0.14135 0.15000 0.15545 0.15947 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16011 0.16018 Eigenvalues --- 0.16063 0.16106 0.16231 0.16353 0.17143 Eigenvalues --- 0.17596 0.19728 0.20545 0.21768 0.22057 Eigenvalues --- 0.22572 0.22742 0.23117 0.23928 0.24066 Eigenvalues --- 0.24389 0.24618 0.24925 0.25009 0.25023 Eigenvalues --- 0.25308 0.25521 0.25860 0.26635 0.27337 Eigenvalues --- 0.28121 0.28761 0.30223 0.31573 0.32113 Eigenvalues --- 0.32819 0.33708 0.34235 0.34452 0.34454 Eigenvalues --- 0.34547 0.34637 0.34889 0.35117 0.35341 Eigenvalues --- 0.35357 0.35444 0.35462 0.35501 0.35568 Eigenvalues --- 0.35573 0.35895 0.36003 0.36148 0.36412 Eigenvalues --- 0.36900 0.41215 0.41863 0.42330 0.42541 Eigenvalues --- 0.43117 0.44680 0.44946 0.45514 0.46169 Eigenvalues --- 0.46541 0.46835 0.47338 0.47494 0.47694 Eigenvalues --- 0.48637 0.49218 0.49588 0.50089 0.52257 Eigenvalues --- 0.52741 0.53735 0.55126 0.56351 0.61156 Eigenvalues --- 0.63426 0.67192 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.61254264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24105145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.484412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634628 2.626964 2 9 0 -3.562393 -1.014986 1.752428 3 9 0 -6.953973 -0.905600 -1.479297 4 8 0 -0.769889 0.274405 -1.204651 5 7 0 -2.137328 1.986084 0.763330 6 7 0 1.555953 -1.069004 0.257761 7 7 0 -1.854304 2.696409 -0.350239 8 7 0 -3.725068 3.486013 0.631364 9 7 0 8.612464 0.930610 -1.744869 10 6 0 -1.497532 -0.216585 -0.102440 11 6 0 -0.873337 -1.583198 0.304554 12 6 0 -1.380396 0.793581 1.067033 13 6 0 -2.971693 -0.418615 -0.466269 14 6 0 -0.802357 -2.536718 -0.889502 15 6 0 0.488935 -1.406949 0.914052 16 6 0 -3.934269 -0.801752 0.468440 17 6 0 -3.417892 -0.209614 -1.772297 18 6 0 2.655408 -0.964877 1.078216 19 6 0 -5.274558 -0.972003 0.160045 20 6 0 -4.752586 -0.369369 -2.133823 21 6 0 -3.259320 2.458875 1.324971 22 6 0 2.411232 -1.234827 2.402460 23 6 0 -5.660636 -0.748161 -1.155008 24 6 0 3.942449 -0.572231 0.492006 25 6 0 -2.835222 3.584358 -0.383873 26 6 0 5.139122 -0.645854 1.221781 27 6 0 3.981901 -0.108034 -0.832010 28 6 0 6.341857 -0.258892 0.652615 29 6 0 5.179288 0.280089 -1.412956 30 6 0 6.366923 0.207660 -0.670658 31 6 0 7.604536 0.605943 -1.262770 32 1 0 -1.531700 -2.009330 1.068485 33 1 0 -0.329666 1.063307 1.196378 34 1 0 -1.763199 0.383648 2.000254 35 1 0 -0.133376 -2.135636 -1.652292 36 1 0 -1.793947 -2.674872 -1.328524 37 1 0 -0.424963 -3.511930 -0.571096 38 1 0 -0.984556 1.224233 -1.279167 39 1 0 -2.686348 0.080419 -2.518312 40 1 0 -5.988808 -1.266194 0.920333 41 1 0 -5.089229 -0.205177 -3.151702 42 1 0 -3.685165 2.035985 2.223794 43 1 0 3.094477 -1.210537 3.240055 44 1 0 -2.900047 4.327744 -1.166294 45 1 0 5.136995 -1.019485 2.240738 46 1 0 3.056231 -0.054307 -1.394932 47 1 0 7.263708 -0.320160 1.221971 48 1 0 5.202739 0.640983 -2.436268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454400 0.000000 3 F 8.770164 4.686025 0.000000 4 O 4.546397 4.266723 6.301645 0.000000 5 N 4.998378 3.466345 6.049073 2.944943 0.000000 6 N 2.562184 5.332393 8.686939 3.058257 4.819698 7 N 5.870448 4.594913 6.344751 2.787846 1.350815 8 N 7.094323 4.641362 5.845254 4.734814 2.188177 9 N 9.345412 12.815755 15.676612 9.420774 11.088874 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373022 2.395640 3.814175 12 C 3.593849 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826775 14 C 3.952697 4.112574 6.391462 2.828919 4.996973 15 C 1.749285 4.155691 7.834306 2.983369 4.293326 16 C 5.234476 1.353656 3.594869 3.737733 3.329862 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254448 9.944073 4.298833 5.637166 19 C 6.553959 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513158 5.730102 4.167513 1.340834 22 C 1.712618 6.012909 10.143151 5.040691 5.809511 23 C 7.505218 3.595414 1.342636 4.996750 4.854875 24 C 3.975863 7.622818 11.078320 5.079524 6.601688 25 C 7.016891 5.123136 6.190621 3.986862 2.087489 26 C 4.703081 8.725492 12.393798 6.453747 7.751387 27 C 4.966721 8.026099 10.984008 4.781697 6.661487 28 C 6.077430 9.993771 13.481186 7.369585 8.772045 29 C 6.285472 9.386899 12.191238 5.952826 7.821734 30 C 6.759673 10.293567 13.391770 7.157072 8.805759 31 C 8.184272 11.679860 14.638368 8.381186 10.045585 32 H 2.797563 2.362248 6.091835 3.311034 4.052559 33 H 3.242727 3.883171 7.410619 2.565367 2.075257 34 H 3.292183 2.292312 6.380719 3.357084 2.058581 35 H 4.400362 4.960457 6.932782 2.532553 5.180697 36 H 4.822494 3.921083 5.457007 3.124464 5.120379 37 H 3.893415 4.634325 7.088424 3.854439 5.911095 38 H 5.145715 4.566171 6.341150 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331555 3.834339 40 H 6.972093 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089608 5.748992 4.832829 2.128672 43 H 2.449533 6.823869 11.105702 6.074026 6.612438 44 H 7.958828 6.123920 6.627230 4.579149 3.128667 45 H 4.435731 8.713084 12.650816 6.959608 8.008243 46 H 4.892906 7.391548 10.046692 3.844926 5.982838 47 H 6.781244 10.861337 14.483855 8.413126 9.690645 48 H 7.109329 9.854692 12.292004 6.109300 8.119318 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984049 2.255388 0.000000 9 N 7.602850 10.705900 12.821516 0.000000 10 C 3.190631 2.945205 4.382878 10.306583 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570194 2.419505 3.596732 10.381851 1.549781 13 C 4.631069 3.311404 4.125348 11.732345 1.531777 14 C 3.005333 5.364981 6.865025 10.069403 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500758 4.151339 4.295956 12.857695 2.570216 17 C 5.440479 3.593331 4.419231 12.084301 2.544849 18 C 1.375787 5.981890 7.792340 6.859242 4.381871 19 C 6.831898 5.041406 4.743097 14.145601 3.860762 20 C 6.782833 4.580416 4.854486 13.433756 3.839953 21 C 6.063968 2.199276 1.324018 12.357134 3.507062 22 C 2.314894 6.420808 7.942121 7.768187 4.752870 23 C 7.360571 5.196237 4.986560 14.383587 4.326882 24 C 2.448881 6.707886 8.676380 5.391770 5.483907 25 C 6.430232 1.323550 1.353589 11.829802 4.039281 26 C 3.734634 7.908854 9.797692 4.832221 6.781076 27 C 2.827771 6.492942 8.628789 4.832619 5.528855 28 C 4.870018 8.770211 10.740938 3.509772 7.875780 29 C 4.211877 7.512616 9.682187 3.509992 6.822321 30 C 5.063325 8.595645 10.690703 2.592111 7.896360 31 C 6.457772 9.729975 11.842401 1.163507 9.212521 32 H 3.327925 4.925529 5.933020 10.929880 2.141533 33 H 2.997217 2.717273 4.209216 9.414363 2.165401 34 H 4.020353 3.298785 3.917584 11.044433 2.202766 35 H 2.764025 5.292031 7.051118 9.268233 2.818815 36 H 4.039424 5.459977 6.747362 11.021172 2.763027 37 H 3.252526 6.374580 7.829930 10.138491 3.497047 38 H 3.751702 1.945938 4.034375 9.612798 1.929712 39 H 5.198545 3.498034 4.753679 11.357121 2.708862 40 H 7.576364 5.866063 5.271764 15.004212 4.724331 41 H 7.518582 5.170313 5.458701 13.820477 4.711520 42 H 6.401215 3.227051 2.154068 12.969342 3.907835 43 H 3.358744 7.255679 8.681534 7.738357 5.766000 44 H 7.142041 2.102564 2.149592 12.017203 4.873373 45 H 4.093716 8.330624 10.071036 5.636206 7.081813 46 H 2.451906 5.724612 7.913644 5.653692 4.736415 47 H 5.836861 9.731890 11.644268 3.490803 8.861384 48 H 4.845710 7.640561 9.859529 3.491152 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829228 4.486598 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665094 4.402274 5.860725 4.277703 2.217202 19 C 4.445806 4.370859 2.449836 4.852882 5.828855 20 C 4.740004 4.792660 2.440234 4.674403 6.151395 21 C 4.803387 2.523904 3.401649 5.991370 5.400265 22 C 3.912923 4.502694 6.153998 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183850 6.521674 24 C 4.924326 5.525285 6.981923 5.317984 3.577938 25 C 5.570150 3.465557 4.006147 6.469604 6.135779 26 C 6.153826 6.678326 8.287730 6.582861 4.722097 27 C 5.200117 5.759644 6.970129 5.365719 4.115425 28 C 7.343974 7.804655 9.381878 7.655483 5.970183 29 C 6.561703 7.031606 8.235466 6.632382 5.500953 30 C 7.521939 7.961396 9.361823 7.679719 6.298334 31 C 8.895120 9.283975 10.655550 8.982845 7.708571 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187423 2.617629 34 H 2.745130 1.088800 2.861437 4.219294 3.075415 35 H 2.163787 4.186896 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418016 2.703418 3.785471 3.728874 39 H 3.744757 3.881856 2.131041 3.612734 4.906710 40 H 5.162143 5.049916 3.426957 5.638174 6.479275 41 H 5.623024 5.705320 3.426524 5.378746 7.006463 42 H 4.968737 2.862451 3.710868 6.238013 5.567076 43 H 4.949706 5.363115 7.152789 5.830721 3.498245 44 H 6.419516 4.448302 4.798239 7.183158 6.978520 45 H 6.339611 6.865944 8.569700 6.883045 4.849195 46 H 4.546127 5.144303 6.109911 4.615900 3.708378 47 H 8.285434 8.716936 10.374165 8.627449 6.868296 48 H 7.026933 7.458826 8.474962 6.967887 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751357 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438152 4.091338 6.838638 4.145981 4.710845 22 C 6.647810 7.242813 1.373359 8.010548 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880096 7.709291 1.467750 9.231643 9.085139 25 C 4.601337 4.081844 7.278754 5.196791 4.729754 26 C 9.105945 9.076193 2.508231 10.472745 10.449038 27 C 8.052214 7.459986 2.478453 9.349473 8.834833 28 C 10.292103 10.056606 3.777494 11.648702 11.439542 29 C 9.368402 8.618610 3.758438 10.645420 9.979157 30 C 10.413021 9.855472 4.267171 11.730548 11.230195 31 C 11.752562 11.064297 5.695749 13.053175 12.426118 32 H 2.755111 3.855740 4.315420 3.988771 4.828908 33 H 4.123287 4.468836 3.610839 5.446873 5.718831 34 H 2.909497 4.161984 4.710919 4.189726 5.156943 35 H 4.552311 3.809463 4.074759 5.574080 4.968770 36 H 3.364318 2.985235 5.339779 4.150934 3.836326 37 H 4.554221 4.615820 4.323933 5.523076 5.571905 38 H 3.982405 2.867092 4.857859 5.029801 4.179480 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846461 2.167060 8.857130 3.404414 1.084604 42 H 3.346052 4.591611 7.107770 3.979098 5.090574 43 H 7.566520 8.278675 2.219612 8.920992 9.547907 44 H 5.482125 4.606845 7.994544 5.956911 5.141098 45 H 9.245338 9.484009 2.740933 10.617532 10.833432 46 H 7.273096 6.486971 2.665758 8.524211 7.850022 47 H 11.233630 11.093892 4.655401 12.600028 12.476182 48 H 9.695552 8.687903 4.628098 10.914043 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852706 0.000000 23 C 4.711867 8.834448 0.000000 24 C 7.857920 2.536433 9.744888 0.000000 25 C 2.089669 7.649411 5.229563 7.998826 0.000000 26 C 8.954541 3.030227 11.058678 1.403573 9.168586 27 C 7.979778 3.768085 9.669157 1.403586 7.765807 28 C 10.001046 4.411827 12.147704 2.425106 10.003183 29 C 9.135286 4.951213 10.891638 2.425923 8.729810 30 C 10.085388 5.212707 12.075196 2.799659 9.806315 31 C 11.320473 6.617609 13.334541 4.228263 10.891830 32 H 4.797427 4.233918 4.856189 5.688927 5.924345 33 H 3.247617 3.774728 6.101612 4.628400 3.889821 34 H 2.645932 4.495231 5.140689 5.978539 4.132535 35 H 6.304375 4.871088 5.720401 4.863598 6.451914 36 H 5.961855 5.803232 4.323610 6.375082 6.415184 37 H 6.875984 4.698004 5.949087 5.370876 7.496780 38 H 3.671570 5.579671 5.076561 5.535315 3.129970 39 H 4.555894 7.206191 3.375134 7.309508 4.105555 40 H 4.635728 8.529851 2.164046 9.964683 5.930760 41 H 5.521443 9.389666 2.146654 9.745899 5.205958 42 H 1.080770 6.920708 4.803150 8.245143 3.149570 43 H 7.583064 1.081193 9.807261 2.945890 8.443057 44 H 3.134987 8.478672 5.778043 8.577847 1.081206 45 H 9.134316 2.739034 11.322259 2.164496 9.572889 46 H 7.321212 4.028628 8.747729 2.148060 6.997953 47 H 10.884290 5.077076 13.148075 3.409862 10.945885 48 H 9.437060 5.892747 11.026526 3.411013 8.802534 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729704 4.906731 6.822984 6.145782 7.004446 34 H 7.021960 6.424145 8.241415 7.736850 8.559417 35 H 6.187000 4.660421 7.124844 5.841010 6.979149 36 H 7.660836 6.340000 8.715112 7.573964 8.679952 37 H 6.510595 5.574499 7.607206 6.818781 7.744351 38 H 6.873964 5.161451 7.720607 6.237169 7.446337 39 H 8.703662 6.880746 9.574884 7.945433 9.240764 40 H 11.149283 10.189557 12.374637 11.513540 12.544623 41 H 11.132866 9.363536 12.047633 10.425985 11.729000 42 H 9.277086 8.527524 10.405587 9.741030 10.619091 43 H 2.927946 4.311003 4.259807 5.312148 5.292812 44 H 9.750272 8.194454 10.476567 9.039912 10.153692 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319144 3.301869 0.000000 34 H 9.922257 2.578396 1.778530 0.000000 35 H 8.218470 3.061681 4.287969 4.726965 0.000000 36 H 9.954876 2.501474 4.742703 4.520647 1.775697 37 H 9.050312 2.484129 4.905695 4.855743 1.774315 38 H 8.611332 4.033207 2.565756 3.473826 3.486036 39 H 10.380503 4.308755 4.507653 4.621860 3.489779 40 H 13.894237 4.521063 6.126064 4.663044 6.454488 41 H 12.859147 5.806975 6.570259 6.160507 5.525884 42 H 11.902038 4.726174 3.641574 2.544434 6.711309 43 H 6.626889 5.172553 4.590396 5.260755 5.933792 44 H 11.144836 6.857486 4.779710 5.184144 7.047406 45 H 4.583158 6.842914 5.942482 7.045516 6.646674 46 H 4.597876 5.562343 4.407749 5.911514 3.817297 47 H 2.673531 8.957459 7.718418 9.087691 8.140896 48 H 2.673378 8.041152 6.631892 8.262762 6.066164 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821384 0.000000 39 H 3.131071 4.670170 2.395806 0.000000 40 H 4.963727 6.182560 6.006876 4.954179 0.000000 41 H 4.503583 6.272920 4.732647 2.501317 4.303076 42 H 6.195792 7.015674 4.496996 5.225843 4.232040 43 H 6.849297 5.675186 6.556674 8.260949 9.374981 44 H 7.091291 8.242620 3.648784 4.462442 6.722098 45 H 7.969811 6.712233 7.409277 9.222962 11.206597 46 H 5.513257 4.975197 4.239814 5.852978 9.414981 47 H 9.700042 8.515760 8.756409 10.637377 13.289663 48 H 7.821484 7.238549 6.321526 7.909403 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990840 0.000000 43 H 10.432562 7.585265 0.000000 44 H 5.411260 4.166686 9.274847 0.000000 45 H 11.589529 9.336311 2.281889 10.236932 0.000000 46 H 8.334119 7.931641 4.777179 7.398101 4.298749 47 H 13.104858 11.244239 4.716771 11.428418 2.459645 48 H 10.351447 10.131982 6.331946 8.992229 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058626398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515977838 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001150 -0.000001732 -0.000001261 2 9 0.000000815 -0.000001161 0.000000996 3 9 -0.000000678 0.000000892 0.000002564 4 8 -0.000000495 0.000000713 0.000000682 5 7 0.000000358 -0.000000520 0.000002295 6 7 -0.000000100 -0.000000273 -0.000001206 7 7 -0.000000162 0.000000433 0.000002442 8 7 0.000000358 -0.000000557 0.000003969 9 7 -0.000000834 0.000001116 -0.000003240 10 6 -0.000000124 0.000000068 0.000000462 11 6 0.000000201 -0.000000282 -0.000000549 12 6 0.000000565 -0.000000863 0.000001148 13 6 -0.000000251 0.000000283 0.000001129 14 6 -0.000000381 0.000000593 -0.000001235 15 6 0.000000664 -0.000000449 -0.000001351 16 6 0.000000306 -0.000000277 0.000001166 17 6 -0.000000706 0.000001101 0.000001537 18 6 0.000000335 -0.000000699 -0.000001973 19 6 0.000000128 -0.000000162 0.000001845 20 6 -0.000000886 0.000001348 0.000001878 21 6 0.000000312 -0.000000710 0.000003091 22 6 0.000001115 -0.000001516 -0.000001782 23 6 -0.000000564 0.000000670 0.000002136 24 6 0.000000180 -0.000000329 -0.000002086 25 6 -0.000000111 0.000000104 0.000003611 26 6 0.000000787 -0.000000718 -0.000002662 27 6 -0.000000303 0.000000593 -0.000002017 28 6 0.000000350 -0.000000285 -0.000003270 29 6 -0.000000419 0.000000904 -0.000002022 30 6 -0.000000316 0.000000418 -0.000002651 31 6 -0.000000713 0.000000798 -0.000002924 32 1 0.000000523 -0.000000712 -0.000000573 33 1 0.000000567 -0.000000784 0.000000858 34 1 0.000000896 -0.000001268 0.000001073 35 1 -0.000000740 0.000001022 -0.000001266 36 1 -0.000000565 0.000000818 -0.000000882 37 1 -0.000000229 0.000000338 -0.000002041 38 1 -0.000000632 0.000000814 0.000001236 39 1 -0.000001150 0.000001598 0.000001278 40 1 0.000000415 -0.000000642 0.000001910 41 1 -0.000001419 0.000001978 0.000002177 42 1 0.000001031 -0.000001487 0.000002990 43 1 0.000001520 -0.000002086 -0.000002053 44 1 -0.000000538 0.000000677 0.000004159 45 1 0.000001011 -0.000001429 -0.000002890 46 1 -0.000000651 0.000000877 -0.000001372 47 1 0.000000492 -0.000000761 -0.000003458 48 1 -0.000001112 0.000001545 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004159 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000054 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -2.27D-12 DEPred=-8.48D-12 R= 2.68D-01 Trust test= 2.68D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00106 0.00220 0.00358 0.00377 0.00641 Eigenvalues --- 0.00695 0.01032 0.01275 0.01447 0.01535 Eigenvalues --- 0.01824 0.01890 0.01924 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02178 Eigenvalues --- 0.02185 0.02197 0.02206 0.02215 0.02223 Eigenvalues --- 0.02244 0.02247 0.02257 0.02270 0.02472 Eigenvalues --- 0.02493 0.02511 0.02790 0.03474 0.04047 Eigenvalues --- 0.04891 0.05127 0.05330 0.05625 0.05645 Eigenvalues --- 0.05680 0.05880 0.06250 0.06699 0.06762 Eigenvalues --- 0.07900 0.08391 0.08515 0.09178 0.12734 Eigenvalues --- 0.14416 0.15000 0.15611 0.15951 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16020 Eigenvalues --- 0.16066 0.16108 0.16241 0.16374 0.17154 Eigenvalues --- 0.17655 0.19809 0.20537 0.21897 0.22056 Eigenvalues --- 0.22606 0.22758 0.23194 0.23954 0.24086 Eigenvalues --- 0.24464 0.24628 0.24922 0.25006 0.25028 Eigenvalues --- 0.25316 0.25549 0.25873 0.26656 0.27285 Eigenvalues --- 0.28111 0.28762 0.30304 0.31578 0.32146 Eigenvalues --- 0.32910 0.33728 0.34246 0.34452 0.34459 Eigenvalues --- 0.34561 0.34640 0.34894 0.35167 0.35342 Eigenvalues --- 0.35363 0.35448 0.35469 0.35517 0.35576 Eigenvalues --- 0.35589 0.35901 0.36052 0.36170 0.36472 Eigenvalues --- 0.36898 0.41162 0.41822 0.42338 0.42786 Eigenvalues --- 0.43127 0.44729 0.44960 0.45553 0.46161 Eigenvalues --- 0.46555 0.46916 0.47391 0.47553 0.47747 Eigenvalues --- 0.48830 0.49325 0.49727 0.50446 0.52275 Eigenvalues --- 0.52909 0.53864 0.55352 0.56352 0.61130 Eigenvalues --- 0.63593 0.67258 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.39996070D-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: 0.39022 0.60978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002225 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 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1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09454 0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 -0.00000 0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 -0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 0.00000 2.08274 A65 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 0.00000 2.12245 A68 2.15712 -0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 -0.00000 -0.00000 -0.00000 2.07540 A72 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 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0.00000 -0.00207 D25 3.13242 -0.00000 -0.00000 0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 -0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 0.00000 0.00000 -0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 -0.00001 0.00000 -0.00000 -0.93555 D31 1.22205 -0.00000 -0.00001 0.00000 -0.00000 1.22204 D32 -3.01102 -0.00000 -0.00001 0.00000 -0.00000 -3.01103 D33 -3.00615 -0.00000 -0.00001 0.00000 -0.00000 -3.00615 D34 -0.84855 -0.00000 -0.00001 0.00000 -0.00000 -0.84856 D35 1.20156 -0.00000 -0.00001 0.00000 -0.00000 1.20156 D36 1.16989 -0.00000 -0.00001 0.00000 -0.00000 1.16988 D37 -2.95570 -0.00000 -0.00001 0.00000 -0.00000 -2.95571 D38 -0.90559 -0.00000 -0.00001 0.00000 -0.00000 -0.90559 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88567 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 -0.00000 0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 -0.00000 0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 0.00000 -0.00000 -1.99621 D52 -0.95500 0.00000 -0.00000 0.00000 -0.00000 -0.95500 D53 2.17548 0.00000 -0.00000 0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 -0.00000 0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 -0.00000 0.00000 -0.00000 -0.98268 D56 -3.07509 -0.00000 -0.00000 0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 0.00000 -0.00000 3.13138 D59 1.03897 0.00000 -0.00000 0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.289025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634611 2.626966 2 9 0 -3.562398 -1.014997 1.752421 3 9 0 -6.953966 -0.905605 -1.479316 4 8 0 -0.769887 0.274421 -1.204639 5 7 0 -2.137342 1.986083 0.763346 6 7 0 1.555956 -1.069000 0.257761 7 7 0 -1.854317 2.696417 -0.350217 8 7 0 -3.725090 3.486003 0.631381 9 7 0 8.612474 0.930574 -1.744885 10 6 0 -1.497533 -0.216578 -0.102434 11 6 0 -0.873334 -1.583192 0.304554 12 6 0 -1.380405 0.793582 1.067045 13 6 0 -2.971692 -0.418611 -0.466270 14 6 0 -0.802352 -2.536706 -0.889506 15 6 0 0.488937 -1.406941 0.914052 16 6 0 -3.934270 -0.801757 0.468433 17 6 0 -3.417887 -0.209604 -1.772298 18 6 0 2.655411 -0.964870 1.078216 19 6 0 -5.274557 -0.972011 0.160032 20 6 0 -4.752578 -0.369361 -2.133830 21 6 0 -3.259339 2.458864 1.324984 22 6 0 2.411234 -1.234813 2.402461 23 6 0 -5.660631 -0.748163 -1.155021 24 6 0 3.942453 -0.572231 0.492003 25 6 0 -2.835240 3.584360 -0.383851 26 6 0 5.139122 -0.645825 1.221788 27 6 0 3.981911 -0.108070 -0.832025 28 6 0 6.341859 -0.258873 0.652618 29 6 0 5.179299 0.280044 -1.412975 30 6 0 6.366930 0.207642 -0.670668 31 6 0 7.604544 0.605915 -1.262783 32 1 0 -1.531696 -2.009328 1.068483 33 1 0 -0.329677 1.063312 1.196395 34 1 0 -1.763209 0.383642 2.000262 35 1 0 -0.133372 -2.135618 -1.652295 36 1 0 -1.793942 -2.674862 -1.328528 37 1 0 -0.424954 -3.511918 -0.571104 38 1 0 -0.984559 1.224248 -1.279152 39 1 0 -2.686341 0.080437 -2.518309 40 1 0 -5.988808 -1.266210 0.920315 41 1 0 -5.089219 -0.205164 -3.151709 42 1 0 -3.685186 2.035966 2.223803 43 1 0 3.094478 -1.210521 3.240056 44 1 0 -2.900066 4.327749 -1.166268 45 1 0 5.136992 -1.019427 2.240755 46 1 0 3.056244 -0.054363 -1.394955 47 1 0 7.263707 -0.320119 1.221982 48 1 0 5.202755 0.640910 -2.436297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546388 4.266723 6.301646 0.000000 5 N 4.998369 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686939 3.058258 4.819710 7 N 5.870437 4.594913 6.344749 2.787847 1.350815 8 N 7.094314 4.641358 5.845246 4.734813 2.188177 9 N 9.345413 12.815768 15.676611 9.420780 11.088907 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373022 2.395639 3.814175 12 C 3.593840 2.915783 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826774 14 C 3.952702 4.112570 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834307 2.983366 4.293328 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254455 9.944074 4.298830 5.637175 19 C 6.553961 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883531 3.513155 5.730097 4.167512 1.340834 22 C 1.712617 6.012915 10.143152 5.040683 5.809510 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601705 25 C 7.016880 5.123134 6.190616 3.986862 2.087489 26 C 4.703081 8.725498 12.393798 6.453742 7.751389 27 C 4.966722 8.026112 10.984009 4.781707 6.661527 28 C 6.077430 9.993778 13.481186 7.369582 8.772054 29 C 6.285474 9.386913 12.191238 5.952836 7.821776 30 C 6.759674 10.293578 13.391770 7.157076 8.805787 31 C 8.184273 11.679872 14.638367 8.381192 10.045616 32 H 2.797565 2.362248 6.091839 3.311034 4.052558 33 H 3.242714 3.883171 7.410619 2.565366 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960454 6.932774 2.532554 5.180698 36 H 4.822497 3.921076 5.457001 3.124468 5.120378 37 H 3.893424 4.634322 7.088421 3.854440 5.911095 38 H 5.145706 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834337 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779747 3.089604 5.748987 4.832828 2.128672 43 H 2.449532 6.823876 11.105704 6.074017 6.612436 44 H 7.958818 6.123918 6.627224 4.579149 3.128667 45 H 4.435731 8.713086 12.650816 6.959598 8.008231 46 H 4.892907 7.391564 10.046693 3.844945 5.982894 47 H 6.781244 10.861343 14.483854 8.413121 9.690647 48 H 7.109331 9.854709 12.292005 6.109316 8.119373 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984060 2.255388 0.000000 9 N 7.602850 10.705933 12.821557 0.000000 10 C 3.190636 2.945205 4.382877 10.306592 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381876 1.549781 13 C 4.631071 3.311404 4.125344 11.732350 1.531776 14 C 3.005329 5.364983 6.865022 10.069392 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500762 4.151338 4.295951 12.857703 2.570216 17 C 5.440479 3.593329 4.419226 12.084301 2.544849 18 C 1.375787 5.981897 7.792350 6.859242 4.381873 19 C 6.831901 5.041404 4.743091 14.145606 3.860762 20 C 6.782832 4.580414 4.854479 13.433753 3.839953 21 C 6.063980 2.199276 1.324018 12.357172 3.507061 22 C 2.314894 6.420804 7.942122 7.768189 4.752868 23 C 7.360571 5.196235 4.986553 14.383588 4.326882 24 C 2.448881 6.707901 8.676399 5.391770 5.483912 25 C 6.430243 1.323550 1.353589 11.829841 4.039280 26 C 3.734635 7.908854 9.797696 4.832220 6.781076 27 C 2.827769 6.492984 8.628834 4.832619 5.528867 28 C 4.870019 8.770218 10.740950 3.509772 7.875782 29 C 4.211875 7.512661 9.682237 3.509992 6.822333 30 C 5.063325 8.595673 10.690736 2.592111 7.896367 31 C 6.457771 9.730007 11.842440 1.163507 9.212530 32 H 3.327925 4.925528 5.933018 10.929878 2.141533 33 H 2.997232 2.717273 4.209217 9.414393 2.165401 34 H 4.020365 3.298785 3.917583 11.044458 2.202766 35 H 2.764022 5.292033 7.051116 9.268221 2.818814 36 H 4.039420 5.459979 6.747358 11.021161 2.763028 37 H 3.252518 6.374582 7.829928 10.138471 3.497047 38 H 3.751707 1.945939 4.034375 9.612814 1.929712 39 H 5.198543 3.498032 4.753675 11.357118 2.708862 40 H 7.576367 5.866062 5.271758 15.004219 4.724331 41 H 7.518580 5.170311 5.458694 13.820472 4.711520 42 H 6.401227 3.227051 2.154068 12.969380 3.907833 43 H 3.358744 7.255674 8.681534 7.738360 5.765997 44 H 7.142051 2.102564 2.149592 12.017244 4.873372 45 H 4.093720 8.330608 10.071022 5.636205 7.081809 46 H 2.451902 5.724673 7.913705 5.653692 4.736434 47 H 5.836862 9.731889 11.644270 3.490803 8.861383 48 H 4.845707 7.640622 9.859595 3.491152 7.146751 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635873 1.395881 3.610505 4.890130 18 C 3.665094 4.402282 5.860727 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401646 5.991367 5.400268 22 C 3.912923 4.502694 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183846 6.521674 24 C 4.924325 5.525300 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153828 6.678329 8.287729 6.582864 4.722099 27 C 5.200115 5.759677 6.970136 5.365701 4.115424 28 C 7.343975 7.804664 9.381879 7.655483 5.970184 29 C 6.561701 7.031639 8.235473 6.632364 5.500952 30 C 7.521938 7.961418 9.361828 7.679709 6.298334 31 C 8.895119 9.283999 10.655555 8.982834 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612735 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968735 2.862450 3.710864 6.238009 5.567078 43 H 4.949705 5.363114 7.152788 5.830723 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339615 6.865935 8.569697 6.883057 4.849198 46 H 4.546122 5.144348 6.109922 4.615872 3.708375 47 H 8.285436 8.716938 10.374164 8.627453 6.868297 48 H 7.026930 7.458868 8.474973 6.967862 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091333 6.838649 4.145976 4.710840 22 C 6.647813 7.242811 1.373359 8.010551 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709290 1.467750 9.231647 9.085138 25 C 4.601334 4.081840 7.278762 5.196787 4.729749 26 C 9.105948 9.076190 2.508231 10.472747 10.449035 27 C 8.052223 7.459988 2.478453 9.349479 8.834833 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368411 8.618612 3.758438 10.645426 9.979156 30 C 10.413028 9.855471 4.267171 11.730552 11.230193 31 C 11.752569 11.064296 5.695750 13.053180 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909497 4.161984 4.710929 4.189726 5.156944 35 H 4.552306 3.809457 4.074758 5.574073 4.968763 36 H 3.364312 2.985235 5.339778 4.150927 3.836323 37 H 4.554219 4.615820 4.323929 5.523073 5.571903 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346048 4.591607 7.107781 3.979092 5.090569 43 H 7.566523 8.278672 2.219612 8.920996 9.547905 44 H 5.482122 4.606841 7.994551 5.956907 5.141092 45 H 9.245339 9.484005 2.740934 10.617533 10.833429 46 H 7.273108 6.486976 2.665757 8.524219 7.850024 47 H 11.233632 11.093888 4.655402 12.600030 12.476178 48 H 9.695564 8.687907 4.628098 10.914050 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857939 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229559 7.998843 0.000000 26 C 8.954546 3.030226 11.058677 1.403573 9.168587 27 C 7.979821 3.768087 9.669160 1.403586 7.765851 28 C 10.001059 4.411827 12.147704 2.425106 10.003192 29 C 9.135332 4.951215 10.891640 2.425923 8.729859 30 C 10.085419 5.212708 12.075196 2.799659 9.806346 31 C 11.320509 6.617610 13.334542 4.228264 10.891866 32 H 4.797425 4.233919 4.856193 5.688927 5.924343 33 H 3.247618 3.774726 6.101612 4.628419 3.889821 34 H 2.645932 4.495234 5.140690 5.978555 4.132535 35 H 6.304373 4.871090 5.720393 4.863594 6.451913 36 H 5.961850 5.803233 4.323605 6.375077 6.415183 37 H 6.875982 4.698006 5.949085 5.370866 7.496779 38 H 3.671570 5.579665 5.076560 5.535320 3.129970 39 H 4.555890 7.206186 3.375134 7.309505 4.105551 40 H 4.635724 8.529856 2.164046 9.964688 5.930756 41 H 5.521439 9.389663 2.146654 9.745895 5.205953 42 H 1.080770 6.920711 4.803145 8.245162 3.149570 43 H 7.583065 1.081193 9.807262 2.945891 8.443053 44 H 3.134987 8.478669 5.778038 8.577863 1.081206 45 H 9.134305 2.739032 11.322258 2.164496 9.572873 46 H 7.321269 4.028631 8.747733 2.148060 6.998016 47 H 10.884294 5.077075 13.148074 3.409862 10.945884 48 H 9.437119 5.892750 11.026528 3.411013 8.802601 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134050 8.076503 7.512411 8.386173 33 H 5.729708 4.906772 6.822994 6.145823 7.004472 34 H 7.021965 6.424176 8.241426 7.736882 8.559439 35 H 6.187005 4.660402 7.124845 5.840991 6.979139 36 H 7.660840 6.339985 8.715113 7.573948 8.679944 37 H 6.510598 5.574470 7.607204 6.818752 7.744335 38 H 6.873961 5.161474 7.720608 6.237193 7.446350 39 H 8.703657 6.880746 9.574878 7.945433 9.240761 40 H 11.149287 10.189564 12.374641 11.513547 12.544630 41 H 11.132862 9.363533 12.047628 10.425981 11.728995 42 H 9.277093 8.527564 10.405601 9.741074 10.619123 43 H 2.927945 4.311007 4.259807 5.312153 5.292815 44 H 9.750271 8.194499 10.476575 9.039962 10.153724 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319172 3.301867 0.000000 34 H 9.922281 2.578394 1.778530 0.000000 35 H 8.218459 3.061681 4.287974 4.726966 0.000000 36 H 9.954866 2.501473 4.742705 4.520645 1.775697 37 H 9.050293 2.484130 4.905696 4.855743 1.774315 38 H 8.611347 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308758 4.507653 4.621860 3.489775 40 H 13.894244 4.521065 6.126064 4.663045 6.454481 41 H 12.859141 5.806979 6.570258 6.160507 5.525877 42 H 11.902073 4.726170 3.641575 2.544433 6.711306 43 H 6.626892 5.172553 4.590392 5.260757 5.933794 44 H 11.144873 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842918 5.942470 7.045510 6.646688 46 H 4.597876 5.562338 4.407806 5.911555 3.817263 47 H 2.673531 8.957460 7.718420 9.087695 8.140902 48 H 2.673378 8.041148 6.631943 8.262802 6.066137 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131075 4.670170 2.395803 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303076 42 H 6.195785 7.015671 4.496995 5.225840 4.232035 43 H 6.849299 5.675189 6.556667 8.260944 9.374987 44 H 7.091291 8.242620 3.648785 4.462438 6.722094 45 H 7.969823 6.712250 7.409265 9.222956 11.206600 46 H 5.513232 4.975154 4.239852 5.852981 9.414989 47 H 9.700047 8.515764 8.756405 10.637371 13.289667 48 H 7.821461 7.238510 6.321560 7.909405 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585268 0.000000 44 H 5.411254 4.166685 9.274842 0.000000 45 H 11.589525 9.336302 2.281882 10.236914 0.000000 46 H 8.334117 7.931694 4.777184 7.398165 4.298749 47 H 13.104853 11.244245 4.716769 11.428416 2.459644 48 H 10.351443 10.132038 6.331952 8.992300 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055823249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513174586 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2985 210. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001230 -0.000001689 -0.000001376 2 9 0.000000809 -0.000001155 0.000000986 3 9 -0.000000652 0.000000896 0.000002580 4 8 -0.000000515 0.000000767 0.000000556 5 7 0.000000360 -0.000000482 0.000002204 6 7 0.000000131 -0.000000166 -0.000001380 7 7 -0.000000231 0.000000223 0.000002623 8 7 0.000000226 -0.000000397 0.000003942 9 7 -0.000000714 0.000001172 -0.000003290 10 6 -0.000000054 0.000000068 0.000000564 11 6 0.000000175 -0.000000232 -0.000000613 12 6 0.000000479 -0.000000704 0.000001168 13 6 -0.000000183 0.000000266 0.000001104 14 6 -0.000000382 0.000000556 -0.000001225 15 6 0.000000381 -0.000000604 -0.000001073 16 6 0.000000230 -0.000000339 0.000001308 17 6 -0.000000798 0.000001100 0.000001413 18 6 0.000000539 -0.000000700 -0.000001708 19 6 0.000000057 -0.000000145 0.000001759 20 6 -0.000000957 0.000001322 0.000001937 21 6 0.000000617 -0.000000924 0.000003097 22 6 0.000001087 -0.000001535 -0.000001872 23 6 -0.000000483 0.000000697 0.000002110 24 6 0.000000217 -0.000000315 -0.000002117 25 6 -0.000000074 0.000000156 0.000003560 26 6 0.000000625 -0.000000767 -0.000002706 27 6 -0.000000325 0.000000569 -0.000001873 28 6 0.000000321 -0.000000344 -0.000003176 29 6 -0.000000477 0.000000931 -0.000002047 30 6 -0.000000186 0.000000482 -0.000002745 31 6 -0.000000894 0.000000732 -0.000002855 32 1 0.000000497 -0.000000707 -0.000000560 33 1 0.000000547 -0.000000789 0.000000855 34 1 0.000000908 -0.000001304 0.000001070 35 1 -0.000000721 0.000001045 -0.000001283 36 1 -0.000000579 0.000000824 -0.000000881 37 1 -0.000000226 0.000000341 -0.000002031 38 1 -0.000000583 0.000000791 0.000001254 39 1 -0.000001128 0.000001580 0.000001285 40 1 0.000000435 -0.000000633 0.000001920 41 1 -0.000001404 0.000001972 0.000002195 42 1 0.000000991 -0.000001465 0.000003013 43 1 0.000001470 -0.000002075 -0.000002154 44 1 -0.000000556 0.000000721 0.000004114 45 1 0.000001021 -0.000001449 -0.000002938 46 1 -0.000000639 0.000000913 -0.000001384 47 1 0.000000526 -0.000000784 -0.000003456 48 1 -0.000001117 0.000001584 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001414 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 0.000000036 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -1.77D-11 DEPred=-1.29D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00140 0.00270 0.00333 0.00372 0.00614 Eigenvalues --- 0.00698 0.01024 0.01238 0.01464 0.01534 Eigenvalues --- 0.01824 0.01885 0.01923 0.02051 0.02060 Eigenvalues --- 0.02123 0.02130 0.02166 0.02174 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02214 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02270 0.02466 Eigenvalues --- 0.02490 0.02510 0.02792 0.03490 0.04028 Eigenvalues --- 0.04893 0.05058 0.05308 0.05616 0.05643 Eigenvalues --- 0.05681 0.05886 0.06241 0.06686 0.06785 Eigenvalues --- 0.07887 0.08386 0.08494 0.09167 0.12626 Eigenvalues --- 0.13860 0.14968 0.15500 0.15948 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16022 Eigenvalues --- 0.16066 0.16110 0.16205 0.16362 0.17150 Eigenvalues --- 0.17593 0.19851 0.20583 0.21708 0.22050 Eigenvalues --- 0.22560 0.22747 0.23037 0.23889 0.24085 Eigenvalues --- 0.24380 0.24622 0.24923 0.25007 0.25029 Eigenvalues --- 0.25307 0.25501 0.25847 0.26582 0.27322 Eigenvalues --- 0.28137 0.28744 0.30288 0.31537 0.32050 Eigenvalues --- 0.32818 0.33672 0.34237 0.34428 0.34452 Eigenvalues --- 0.34492 0.34635 0.34901 0.35040 0.35339 Eigenvalues --- 0.35357 0.35420 0.35461 0.35496 0.35552 Eigenvalues --- 0.35572 0.35899 0.36035 0.36123 0.36410 Eigenvalues --- 0.36928 0.41002 0.41902 0.42321 0.42695 Eigenvalues --- 0.43144 0.44685 0.44913 0.45520 0.46082 Eigenvalues --- 0.46527 0.46675 0.47158 0.47446 0.47677 Eigenvalues --- 0.48531 0.49177 0.49622 0.49831 0.52272 Eigenvalues --- 0.52710 0.53757 0.55042 0.56339 0.60914 Eigenvalues --- 0.63413 0.67086 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.22677966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40407213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004487 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12109 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 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0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 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0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000045 0.000004 NO Predicted change in Energy=-1.681392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634620 2.626971 2 9 0 -3.562395 -1.014976 1.752432 3 9 0 -6.953971 -0.905608 -1.479298 4 8 0 -0.769888 0.274400 -1.204651 5 7 0 -2.137329 1.986087 0.763322 6 7 0 1.555952 -1.069002 0.257765 7 7 0 -1.854301 2.696410 -0.350248 8 7 0 -3.725071 3.486012 0.631344 9 7 0 8.612462 0.930614 -1.744869 10 6 0 -1.497532 -0.216586 -0.102438 11 6 0 -0.873337 -1.583197 0.304562 12 6 0 -1.380397 0.793586 1.067030 13 6 0 -2.971692 -0.418617 -0.466267 14 6 0 -0.802359 -2.536723 -0.889489 15 6 0 0.488935 -1.406946 0.914058 16 6 0 -3.934269 -0.801749 0.468443 17 6 0 -3.417890 -0.209622 -1.772296 18 6 0 2.655409 -0.964875 1.078219 19 6 0 -5.274558 -0.972002 0.160047 20 6 0 -4.752583 -0.369380 -2.133823 21 6 0 -3.259324 2.458877 1.324955 22 6 0 2.411235 -1.234821 2.402464 23 6 0 -5.660634 -0.748167 -1.155007 24 6 0 3.942449 -0.572230 0.492006 25 6 0 -2.835221 3.584356 -0.383890 26 6 0 5.139129 -0.645899 1.221765 27 6 0 3.981893 -0.107987 -0.831993 28 6 0 6.341864 -0.258937 0.652598 29 6 0 5.179280 0.280138 -1.412939 30 6 0 6.366921 0.207663 -0.670658 31 6 0 7.604534 0.605946 -1.262770 32 1 0 -1.531700 -2.009324 1.068496 33 1 0 -0.329667 1.063312 1.196375 34 1 0 -1.763199 0.383657 2.000254 35 1 0 -0.133379 -2.135643 -1.652282 36 1 0 -1.793949 -2.674879 -1.328509 37 1 0 -0.424964 -3.511933 -0.571079 38 1 0 -0.984554 1.224228 -1.279170 39 1 0 -2.686345 0.080408 -2.518312 40 1 0 -5.988808 -1.266190 0.920336 41 1 0 -5.089226 -0.205192 -3.151703 42 1 0 -3.685173 2.035988 2.223778 43 1 0 3.094480 -1.210526 3.240057 44 1 0 -2.900044 4.327739 -1.166313 45 1 0 5.137008 -1.019571 2.240707 46 1 0 3.056218 -0.054225 -1.394903 47 1 0 7.263721 -0.320241 1.221941 48 1 0 5.202725 0.641068 -2.436239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546397 4.266723 6.301645 0.000000 5 N 4.998382 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332394 8.686938 3.058255 4.819698 7 N 5.870449 4.594914 6.344755 2.787846 1.350815 8 N 7.094327 4.641358 5.845249 4.734811 2.188177 9 N 9.345410 12.815755 15.676609 9.420772 11.088871 10 C 3.816030 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593852 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952696 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155693 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737732 3.329862 17 C 6.232852 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254450 9.944073 4.298832 5.637169 19 C 6.553961 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358401 4.140009 4.558644 21 C 5.883543 3.513153 5.730097 4.167510 1.340834 22 C 1.712618 6.012913 10.143152 5.040691 5.809515 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622819 11.078319 5.079522 6.601689 25 C 7.016893 5.123135 6.190622 3.986861 2.087489 26 C 4.703081 8.725500 12.393799 6.453753 7.751410 27 C 4.966719 8.026092 10.984003 4.781685 6.661460 28 C 6.077430 9.993777 13.481187 7.369589 8.772064 29 C 6.285471 9.386893 12.191233 5.952816 7.821709 30 C 6.759672 10.293567 13.391768 7.157070 8.805758 31 C 8.184270 11.679860 14.638366 8.381184 10.045582 32 H 2.797563 2.362248 6.091836 3.311034 4.052559 33 H 3.242730 3.883171 7.410620 2.565366 2.075257 34 H 3.292187 2.292312 6.380721 3.357084 2.058581 35 H 4.400362 4.960456 6.932776 2.532553 5.180697 36 H 4.822493 3.921081 5.457003 3.124466 5.120378 37 H 3.893414 4.634325 7.088422 3.854439 5.911095 38 H 5.145715 4.566170 6.341151 0.976631 2.465987 39 H 6.426539 4.495174 4.501601 2.331555 3.834339 40 H 6.972096 2.577397 2.611475 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370552 42 H 5.779759 3.089600 5.748982 4.832826 2.128672 43 H 2.449533 6.823874 11.105704 6.074025 6.612441 44 H 7.958830 6.123920 6.627233 4.579148 3.128667 45 H 4.435732 8.713096 12.650819 6.959618 8.008285 46 H 4.892904 7.391535 10.046684 3.844903 5.982787 47 H 6.781245 10.861347 14.483857 8.413134 9.690677 48 H 7.109327 9.854682 12.291997 6.109285 8.119277 6 7 8 9 10 6 N 0.000000 7 N 5.116428 0.000000 8 N 6.984048 2.255388 0.000000 9 N 7.602851 10.705893 12.821512 0.000000 10 C 3.190631 2.945206 4.382875 10.306581 0.000000 11 C 2.483552 4.439156 5.825466 10.024959 1.556565 12 C 3.570195 2.419505 3.596732 10.381849 1.549781 13 C 4.631068 3.311407 4.125343 11.732343 1.531776 14 C 3.005333 5.364983 6.865021 10.069407 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500758 4.151341 4.295951 12.857694 2.570216 17 C 5.440477 3.593335 4.419226 12.084298 2.544848 18 C 1.375787 5.981890 7.792343 6.859241 4.381871 19 C 6.831898 5.041409 4.743092 14.145599 3.860762 20 C 6.782831 4.580420 4.854480 13.433753 3.839953 21 C 6.063969 2.199277 1.324018 12.357133 3.507059 22 C 2.314894 6.420809 7.942127 7.768185 4.752871 23 C 7.360569 5.196241 4.986554 14.383585 4.326882 24 C 2.448881 6.707884 8.676382 5.391769 5.483907 25 C 6.430231 1.323550 1.353589 11.829795 4.039280 26 C 3.734631 7.908876 9.797721 4.832220 6.781083 27 C 2.827775 6.492910 8.628759 4.832619 5.528846 28 C 4.870016 8.770228 10.740963 3.509771 7.875786 29 C 4.211880 7.512586 9.682158 3.509991 6.822313 30 C 5.063326 8.595640 10.690701 2.592111 7.896359 31 C 6.457772 9.729969 11.842398 1.163507 9.212520 32 H 3.327925 4.925529 5.933018 10.929880 2.141533 33 H 2.997218 2.717271 4.209217 9.414361 2.165401 34 H 4.020355 3.298785 3.917584 11.044431 2.202767 35 H 2.764026 5.292032 7.051114 9.268238 2.818814 36 H 4.039424 5.459980 6.747358 11.021177 2.763028 37 H 3.252526 6.374582 7.829927 10.138495 3.497047 38 H 3.751699 1.945938 4.034373 9.612794 1.929712 39 H 5.198542 3.498037 4.753675 11.357117 2.708862 40 H 7.576364 5.866066 5.271759 15.004211 4.724331 41 H 7.518580 5.170318 5.458695 13.820474 4.711520 42 H 6.401216 3.227051 2.154068 12.969343 3.907831 43 H 3.358744 7.255679 8.681540 7.738352 5.766000 44 H 7.142039 2.102564 2.149592 12.017195 4.873372 45 H 4.093710 8.330665 10.071087 5.636206 7.081824 46 H 2.451914 5.724552 7.913585 5.653692 4.736398 47 H 5.836858 9.731921 11.644309 3.490802 8.861392 48 H 4.845714 7.640511 9.859478 3.491151 7.146722 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905515 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829226 4.486599 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402276 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852880 5.828856 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400266 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183847 6.521673 24 C 4.924326 5.525286 6.981922 5.317985 3.577937 25 C 5.570149 3.465557 4.006146 6.469603 6.135778 26 C 6.153823 6.678344 8.287734 6.582848 4.722095 27 C 5.200121 5.759625 6.970121 5.365736 4.115427 28 C 7.343972 7.804670 9.381881 7.655473 5.970182 29 C 6.561707 7.031588 8.235459 6.632398 5.500955 30 C 7.521940 7.961395 9.361822 7.679721 6.298334 31 C 8.895121 9.283973 10.655548 8.982848 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187424 2.617629 34 H 2.745130 1.088800 2.861437 4.219294 3.075416 35 H 2.163787 4.186895 3.522901 1.090987 2.739412 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008168 1.093091 2.733463 38 H 3.225246 2.418016 2.703418 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906709 40 H 5.162142 5.049916 3.426957 5.638171 6.479275 41 H 5.623023 5.705321 3.426524 5.378743 7.006462 42 H 4.968734 2.862451 3.710860 6.238007 5.567076 43 H 4.949706 5.363118 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798239 7.183157 6.978519 45 H 6.339604 6.865976 8.569707 6.883020 4.849190 46 H 4.546135 5.144264 6.109897 4.615935 3.708382 47 H 8.285431 8.716960 10.374171 8.627432 6.868293 48 H 7.026939 7.458796 8.474952 6.967913 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751355 0.000000 19 C 1.385810 2.786107 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091332 6.838642 4.145975 4.710840 22 C 6.647812 7.242813 1.373359 8.010550 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880096 7.709289 1.467749 9.231643 9.085137 25 C 4.601336 4.081844 7.278755 5.196791 4.729754 26 C 9.105951 9.076195 2.508230 10.472749 10.449039 27 C 8.052208 7.459979 2.478453 9.349468 8.834827 28 C 10.292107 10.056607 3.777494 11.648705 11.439542 29 C 9.368396 8.618604 3.758437 10.645415 9.979151 30 C 10.413020 9.855469 4.267170 11.730547 11.230192 31 C 11.752560 11.064294 5.695748 13.053173 12.426115 32 H 2.755111 3.855741 4.315420 3.988772 4.828908 33 H 4.123287 4.468836 3.610842 5.446874 5.718831 34 H 2.909497 4.161985 4.710921 4.189727 5.156944 35 H 4.552308 3.809459 4.074759 5.574076 4.968764 36 H 3.364316 2.985234 5.339779 4.150931 3.836323 37 H 4.554220 4.615819 4.323931 5.523075 5.571903 38 H 3.982405 2.867093 4.857858 5.029802 4.179481 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346043 4.591603 7.107775 3.979087 5.090565 43 H 7.566522 8.278675 2.219611 8.920995 9.547907 44 H 5.482125 4.606846 7.994544 5.956913 5.141100 45 H 9.245347 9.484013 2.740932 10.617539 10.833434 46 H 7.273084 6.486960 2.665758 8.524201 7.850013 47 H 11.233637 11.093895 4.655401 12.600034 12.476183 48 H 9.695543 8.687893 4.628097 10.914034 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834449 0.000000 24 C 7.857923 2.536433 9.744886 0.000000 25 C 2.089670 7.649413 5.229564 7.998825 0.000000 26 C 8.954569 3.030229 11.058679 1.403573 9.168612 27 C 7.979752 3.768081 9.669152 1.403586 7.765773 28 C 10.001070 4.411828 12.147706 2.425106 10.003204 29 C 9.135262 4.951209 10.891633 2.425922 8.729778 30 C 10.085388 5.212705 12.075193 2.799659 9.806310 31 C 11.320472 6.617607 13.334538 4.228263 10.891824 32 H 4.797425 4.233918 4.856190 5.688927 5.924344 33 H 3.247619 3.774732 6.101612 4.628402 3.889820 34 H 2.645932 4.495235 5.140690 5.978541 4.132535 35 H 6.304371 4.871088 5.720396 4.863600 6.451911 36 H 5.961850 5.803232 4.323607 6.375082 6.415183 37 H 6.875981 4.698002 5.949085 5.370875 7.496779 38 H 3.671567 5.579671 5.076562 5.535312 3.129968 39 H 4.555889 7.206191 3.375134 7.309505 4.105554 40 H 4.635723 8.529854 2.164046 9.964683 5.930760 41 H 5.521438 9.389665 2.146654 9.745896 5.205959 42 H 1.080770 6.920716 4.803140 8.245147 3.149571 43 H 7.583071 1.081193 9.807262 2.945888 8.443059 44 H 3.134987 8.478674 5.778046 8.577845 1.081206 45 H 9.134364 2.739040 11.322262 2.164495 9.572935 46 H 7.321160 4.028623 8.747720 2.148060 6.997890 47 H 10.884328 5.077078 13.148079 3.409861 10.945922 48 H 9.437017 5.892743 11.026518 3.411012 8.802480 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451644 1.428605 32 H 6.810461 6.134057 8.076500 7.512417 8.386174 33 H 5.729727 4.906706 6.823002 6.145761 7.004444 34 H 7.021978 6.424128 8.241429 7.736835 8.559416 35 H 6.186988 4.660442 7.124835 5.841029 6.979152 36 H 7.660825 6.340017 8.715104 7.573980 8.679956 37 H 6.510574 5.574523 7.607190 6.818803 7.744354 38 H 6.873976 5.161430 7.720616 6.237150 7.446333 39 H 8.703663 6.880739 9.574884 7.945426 9.240761 40 H 11.149287 10.189552 12.374640 11.513535 12.544622 41 H 11.132865 9.363530 12.047631 10.425980 11.728996 42 H 9.277115 8.527501 10.405613 9.741009 10.619093 43 H 2.927951 4.310996 4.259809 5.312141 5.292809 44 H 9.750297 8.194418 10.476588 9.039877 10.153686 45 H 1.085301 3.406870 2.133620 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319141 3.301868 0.000000 34 H 9.922256 2.578396 1.778530 0.000000 35 H 8.218474 3.061681 4.287970 4.726965 0.000000 36 H 9.954879 2.501474 4.742704 4.520647 1.775697 37 H 9.050315 2.484130 4.905695 4.855744 1.774315 38 H 8.611328 4.033208 2.565754 3.473826 3.486036 39 H 10.380499 4.308756 4.507653 4.621861 3.489775 40 H 13.894236 4.521063 6.126064 4.663045 6.454484 41 H 12.859143 5.806975 6.570258 6.160508 5.525878 42 H 11.902039 4.726169 3.641577 2.544434 6.711303 43 H 6.626885 5.172553 4.590398 5.260759 5.933793 44 H 11.144828 6.857486 4.779709 5.184144 7.047405 45 H 4.583158 6.842906 5.942522 7.045547 6.646650 46 H 4.597876 5.562350 4.407701 5.911481 3.817338 47 H 2.673530 8.957454 7.718446 9.087714 8.140880 48 H 2.673378 8.041158 6.631857 8.262737 6.066194 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395807 0.000000 40 H 4.963723 6.182559 6.006877 4.954179 0.000000 41 H 4.503580 6.272917 4.732648 2.501317 4.303077 42 H 6.195784 7.015670 4.496993 5.225837 4.232030 43 H 6.849297 5.675185 6.556673 8.260949 9.374984 44 H 7.091292 8.242620 3.648783 4.462442 6.722099 45 H 7.969788 6.712194 7.409298 9.222965 11.206605 46 H 5.513289 4.975244 4.239773 5.852966 9.414971 47 H 9.700027 8.515733 8.756425 10.637379 13.289670 48 H 7.821510 7.238585 6.321495 7.909393 11.838692 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432562 7.585274 0.000000 44 H 5.411263 4.166686 9.274848 0.000000 45 H 11.589528 9.336360 2.281904 10.236978 0.000000 46 H 8.334110 7.931595 4.777170 7.398035 4.298749 47 H 13.104858 11.244278 4.716776 11.428455 2.459645 48 H 10.351439 10.131944 6.331937 8.992170 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060887347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518238447 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001129 -0.000001713 -0.000001339 2 9 0.000000792 -0.000001162 0.000001004 3 9 -0.000000556 0.000000899 0.000002613 4 8 -0.000000483 0.000000696 0.000000673 5 7 0.000000485 -0.000000628 0.000002284 6 7 0.000000023 -0.000000163 -0.000001277 7 7 -0.000000082 0.000000248 0.000002506 8 7 0.000000334 -0.000000564 0.000004030 9 7 -0.000000780 0.000001166 -0.000003285 10 6 0.000000019 0.000000036 0.000000474 11 6 0.000000099 -0.000000151 -0.000000595 12 6 0.000000547 -0.000000718 0.000001197 13 6 -0.000000237 0.000000280 0.000001074 14 6 -0.000000366 0.000000492 -0.000001313 15 6 0.000000567 -0.000000588 -0.000001126 16 6 0.000000126 -0.000000349 0.000001240 17 6 -0.000000790 0.000001099 0.000001443 18 6 0.000000339 -0.000000747 -0.000001941 19 6 0.000000289 -0.000000154 0.000001958 20 6 -0.000000898 0.000001343 0.000001937 21 6 0.000000364 -0.000000666 0.000002993 22 6 0.000001161 -0.000001533 -0.000001784 23 6 -0.000000700 0.000000703 0.000001953 24 6 0.000000294 -0.000000310 -0.000002040 25 6 -0.000000321 0.000000222 0.000003703 26 6 0.000000680 -0.000000752 -0.000002617 27 6 -0.000000345 0.000000606 -0.000002129 28 6 0.000000282 -0.000000416 -0.000002907 29 6 -0.000000647 0.000000867 -0.000002082 30 6 -0.000000251 0.000000515 -0.000002845 31 6 -0.000000637 0.000000771 -0.000002914 32 1 0.000000546 -0.000000708 -0.000000596 33 1 0.000000533 -0.000000787 0.000000870 34 1 0.000000893 -0.000001297 0.000001050 35 1 -0.000000725 0.000001036 -0.000001271 36 1 -0.000000546 0.000000834 -0.000000850 37 1 -0.000000242 0.000000377 -0.000002021 38 1 -0.000000630 0.000000812 0.000001229 39 1 -0.000001122 0.000001588 0.000001303 40 1 0.000000394 -0.000000645 0.000001904 41 1 -0.000001433 0.000001980 0.000002164 42 1 0.000001046 -0.000001433 0.000002956 43 1 0.000001501 -0.000002082 -0.000002091 44 1 -0.000000514 0.000000698 0.000004109 45 1 0.000001018 -0.000001380 -0.000002941 46 1 -0.000000601 0.000000866 -0.000001348 47 1 0.000000558 -0.000000747 -0.000003425 48 1 -0.000001113 0.000001561 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 4.55D-12 DEPred=-1.68D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00221 0.00360 0.00370 0.00635 Eigenvalues --- 0.00694 0.01030 0.01276 0.01450 0.01536 Eigenvalues --- 0.01825 0.01889 0.01925 0.02050 0.02061 Eigenvalues --- 0.02123 0.02130 0.02168 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02248 0.02257 0.02270 0.02459 Eigenvalues --- 0.02494 0.02510 0.02792 0.03483 0.04043 Eigenvalues --- 0.04890 0.05076 0.05332 0.05624 0.05644 Eigenvalues --- 0.05680 0.05874 0.06249 0.06698 0.06772 Eigenvalues --- 0.07889 0.08389 0.08518 0.09180 0.12691 Eigenvalues --- 0.14416 0.14973 0.15478 0.15953 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16022 Eigenvalues --- 0.16065 0.16112 0.16222 0.16356 0.17138 Eigenvalues --- 0.17672 0.19859 0.20574 0.21763 0.22055 Eigenvalues --- 0.22582 0.22766 0.23177 0.23915 0.24086 Eigenvalues --- 0.24423 0.24654 0.24918 0.25005 0.25040 Eigenvalues --- 0.25301 0.25515 0.25887 0.26626 0.27318 Eigenvalues --- 0.28103 0.28743 0.30329 0.31585 0.32126 Eigenvalues --- 0.32881 0.33691 0.34244 0.34452 0.34459 Eigenvalues --- 0.34554 0.34635 0.34897 0.35146 0.35339 Eigenvalues --- 0.35359 0.35433 0.35466 0.35505 0.35568 Eigenvalues --- 0.35577 0.35904 0.36033 0.36155 0.36445 Eigenvalues --- 0.36901 0.41264 0.42022 0.42321 0.42692 Eigenvalues --- 0.43148 0.44711 0.44982 0.45560 0.46106 Eigenvalues --- 0.46544 0.46809 0.47292 0.47471 0.47732 Eigenvalues --- 0.48711 0.49301 0.49687 0.50009 0.52278 Eigenvalues --- 0.52800 0.53803 0.55229 0.56333 0.60955 Eigenvalues --- 0.63569 0.67075 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.35079237D-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: 0.40791 0.59209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002660 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 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3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.251135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634614 2.626968 2 9 0 -3.562397 -1.014987 1.752426 3 9 0 -6.953967 -0.905607 -1.479311 4 8 0 -0.769887 0.274413 -1.204643 5 7 0 -2.137338 1.986085 0.763337 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854313 2.696414 -0.350229 8 7 0 -3.725085 3.486006 0.631367 9 7 0 8.612469 0.930588 -1.744880 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583193 0.304558 12 6 0 -1.380402 0.793584 1.067039 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889499 15 6 0 0.488937 -1.406942 0.914055 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274557 -0.972007 0.160037 20 6 0 -4.752579 -0.369370 -2.133829 21 6 0 -3.259335 2.458869 1.324973 22 6 0 2.411235 -1.234816 2.402462 23 6 0 -5.660631 -0.748165 -1.155017 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835235 3.584358 -0.383866 26 6 0 5.139126 -0.645856 1.221778 27 6 0 3.981904 -0.108036 -0.832012 28 6 0 6.341862 -0.258901 0.652609 29 6 0 5.179292 0.280082 -1.412961 30 6 0 6.366927 0.207649 -0.670664 31 6 0 7.604540 0.605926 -1.262778 32 1 0 -1.531697 -2.009326 1.068488 33 1 0 -0.329673 1.063313 1.196388 34 1 0 -1.763205 0.383648 2.000259 35 1 0 -0.133374 -2.135628 -1.652289 36 1 0 -1.793944 -2.674868 -1.328520 37 1 0 -0.424958 -3.511923 -0.571093 38 1 0 -0.984558 1.224241 -1.279159 39 1 0 -2.686341 0.080425 -2.518310 40 1 0 -5.988809 -1.266201 0.920322 41 1 0 -5.089220 -0.205177 -3.151708 42 1 0 -3.685182 2.035974 2.223794 43 1 0 3.094479 -1.210524 3.240057 44 1 0 -2.900061 4.327744 -1.166286 45 1 0 5.136999 -1.019487 2.240735 46 1 0 3.056234 -0.054306 -1.394933 47 1 0 7.263713 -0.320171 1.221964 48 1 0 5.202743 0.640974 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546391 4.266723 6.301645 0.000000 5 N 4.998375 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819705 7 N 5.870443 4.594911 6.344750 2.787847 1.350815 8 N 7.094320 4.641355 5.845246 4.734813 2.188177 9 N 9.345411 12.815763 15.676609 9.420777 11.088894 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637174 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883536 3.513152 5.730097 4.167512 1.340834 22 C 1.712618 6.012915 10.143153 5.040686 5.809514 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079523 6.601700 25 C 7.016887 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453747 7.751400 27 C 4.966721 8.026105 10.984006 4.781698 6.661501 28 C 6.077430 9.993779 13.481186 7.369585 8.772061 29 C 6.285472 9.386906 12.191236 5.952828 7.821751 30 C 6.759673 10.293575 13.391768 7.157074 8.805777 31 C 8.184271 11.679868 14.638366 8.381188 10.045604 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932774 2.532554 5.180698 36 H 4.822495 3.921079 5.457001 3.124468 5.120378 37 H 3.893419 4.634324 7.088420 3.854440 5.911095 38 H 5.145711 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779752 3.089600 5.748986 4.832827 2.128672 43 H 2.449533 6.823876 11.105705 6.074020 6.612440 44 H 7.958824 6.123916 6.627225 4.579149 3.128667 45 H 4.435732 8.713092 12.650817 6.959606 8.008255 46 H 4.892906 7.391553 10.046689 3.844927 5.982851 47 H 6.781245 10.861346 14.483855 8.413126 9.690661 48 H 7.109329 9.854699 12.292001 6.109303 8.119335 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705920 12.821542 0.000000 10 C 3.190634 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570202 2.419505 3.596732 10.381866 1.549781 13 C 4.631070 3.311404 4.125343 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151338 4.295949 12.857699 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544848 18 C 1.375787 5.981896 7.792349 6.859242 4.381873 19 C 6.831900 5.041404 4.743089 14.145603 3.860762 20 C 6.782831 4.580415 4.854479 13.433752 3.839953 21 C 6.063976 2.199277 1.324018 12.357158 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752870 23 C 7.360570 5.196236 4.986552 14.383586 4.326882 24 C 2.448881 6.707897 8.676395 5.391769 5.483910 25 C 6.430239 1.323550 1.353589 11.829826 4.039280 26 C 3.734634 7.908866 9.797709 4.832220 6.781080 27 C 2.827771 6.492956 8.628806 4.832619 5.528859 28 C 4.870018 8.770225 10.740959 3.509771 7.875784 29 C 4.211877 7.512633 9.682208 3.509991 6.822325 30 C 5.063325 8.595662 10.690725 2.592111 7.896364 31 C 6.457771 9.729994 11.842426 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414382 2.165401 34 H 4.020361 3.298785 3.917583 11.044448 2.202767 35 H 2.764023 5.292033 7.051116 9.268227 2.818815 36 H 4.039422 5.459979 6.747357 11.021166 2.763028 37 H 3.252521 6.374582 7.829927 10.138480 3.497047 38 H 3.751704 1.945939 4.034375 9.612807 1.929712 39 H 5.198542 3.498035 4.753676 11.357116 2.708862 40 H 7.576366 5.866061 5.271756 15.004216 4.724331 41 H 7.518579 5.170313 5.458695 13.820471 4.711520 42 H 6.401223 3.227051 2.154068 12.969366 3.907833 43 H 3.358744 7.255678 8.681539 7.738357 5.765999 44 H 7.142047 2.102564 2.149592 12.017229 4.873372 45 H 4.093716 8.330634 10.071051 5.636205 7.081815 46 H 2.451907 5.724625 7.913658 5.653692 4.736419 47 H 5.836860 9.731905 11.644289 3.490803 8.861387 48 H 4.845710 7.640579 9.859550 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287732 6.582857 4.722097 27 C 5.200117 5.759656 6.970130 5.365715 4.115426 28 C 7.343974 7.804668 9.381880 7.655478 5.970183 29 C 6.561703 7.031619 8.235468 6.632377 5.500953 30 C 7.521939 7.961410 9.361825 7.679713 6.298334 31 C 8.895119 9.283989 10.655552 8.982838 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865953 8.569702 6.883041 4.849195 46 H 4.546127 5.144314 6.109912 4.615897 3.708378 47 H 8.285434 8.716948 10.374167 8.627443 6.868295 48 H 7.026933 7.458839 8.474964 6.967883 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838647 4.145975 4.710841 22 C 6.647813 7.242812 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601333 4.081841 7.278761 5.196786 4.729750 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052217 7.459984 2.478453 9.349475 8.834829 28 C 10.292108 10.056605 3.777494 11.648705 11.439539 29 C 9.368405 8.618608 3.758438 10.645422 9.979153 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909498 4.161985 4.710927 4.189727 5.156945 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985233 5.339778 4.150928 3.836322 37 H 4.554219 4.615818 4.323929 5.523074 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107779 3.979090 5.090569 43 H 7.566524 8.278674 2.219612 8.920997 9.547906 44 H 5.482121 4.606842 7.994551 5.956906 5.141094 45 H 9.245343 9.484008 2.740933 10.617536 10.833431 46 H 7.273098 6.486969 2.665758 8.524212 7.850019 47 H 11.233634 11.093891 4.655401 12.600032 12.476180 48 H 9.695555 8.687900 4.628098 10.914044 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857934 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229559 7.998838 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979794 3.768085 9.669156 1.403586 7.765822 28 C 10.001066 4.411828 12.147705 2.425106 10.003201 29 C 9.135306 4.951213 10.891637 2.425923 8.729829 30 C 10.085409 5.212707 12.075195 2.799659 9.806335 31 C 11.320496 6.617608 13.334540 4.228263 10.891853 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628413 3.889821 34 H 2.645932 4.495236 5.140690 5.978550 4.132535 35 H 6.304373 4.871088 5.720394 4.863595 6.451913 36 H 5.961849 5.803232 4.323605 6.375079 6.415182 37 H 6.875981 4.698004 5.949084 5.370869 7.496779 38 H 3.671569 5.579668 5.076560 5.535318 3.129969 39 H 4.555891 7.206188 3.375134 7.309504 4.105553 40 H 4.635722 8.529856 2.164046 9.964687 5.930755 41 H 5.521440 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920714 4.803144 8.245157 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478673 5.778038 8.577859 1.081206 45 H 9.134331 2.739035 11.322260 2.164496 9.572902 46 H 7.321225 4.028628 8.747727 2.148060 6.997967 47 H 10.884310 5.077076 13.148076 3.409861 10.945903 48 H 9.437079 5.892747 11.026523 3.411013 8.802555 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810464 6.134053 8.076502 7.512413 8.386173 33 H 5.729718 4.906746 6.822999 6.145799 7.004462 34 H 7.021972 6.424157 8.241428 7.736864 8.559431 35 H 6.186997 4.660418 7.124840 5.841006 6.979144 36 H 7.660833 6.339997 8.715108 7.573960 8.679948 37 H 6.510588 5.574492 7.607197 6.818772 7.744342 38 H 6.873969 5.161457 7.720613 6.237177 7.446345 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149288 10.189560 12.374642 11.513543 12.544627 41 H 11.132863 9.363531 12.047628 10.425979 11.728994 42 H 9.277104 8.527540 10.405608 9.741049 10.619112 43 H 2.927948 4.311003 4.259808 5.312148 5.292813 44 H 9.750286 8.194469 10.476585 9.039931 10.153713 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319161 3.301868 0.000000 34 H 9.922272 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287973 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611340 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489774 40 H 13.894240 4.521065 6.126064 4.663045 6.454482 41 H 12.859140 5.806977 6.570258 6.160508 5.525876 42 H 11.902061 4.726169 3.641575 2.544433 6.711305 43 H 6.626889 5.172553 4.590396 5.260759 5.933793 44 H 11.144859 6.857484 4.779710 5.184144 7.047406 45 H 4.583158 6.842913 5.942493 7.045526 6.646671 46 H 4.597876 5.562343 4.407764 5.911525 3.817294 47 H 2.673530 8.957458 7.718433 9.087704 8.140892 48 H 2.673378 8.041152 6.631909 8.262776 6.066159 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556671 8.260946 9.374987 44 H 7.091290 8.242620 3.648784 4.462440 6.722092 45 H 7.969808 6.712227 7.409280 9.222959 11.206603 46 H 5.513255 4.975191 4.239821 5.852973 9.414982 47 H 9.700038 8.515750 8.756415 10.637374 13.289669 48 H 7.821480 7.238540 6.321534 7.909399 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432561 7.585271 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336327 2.281891 10.236944 0.000000 46 H 8.334113 7.931654 4.777179 7.398114 4.298749 47 H 13.104854 11.244260 4.716772 11.428437 2.459644 48 H 10.351440 10.132001 6.331946 8.992250 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057767782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515118987 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001193 -0.000001694 -0.000001357 2 9 0.000000804 -0.000001156 0.000000970 3 9 -0.000000647 0.000000895 0.000002581 4 8 -0.000000514 0.000000765 0.000000563 5 7 0.000000437 -0.000000528 0.000002192 6 7 0.000000167 -0.000000171 -0.000001322 7 7 -0.000000205 0.000000206 0.000002627 8 7 0.000000276 -0.000000389 0.000003869 9 7 -0.000000755 0.000001163 -0.000003270 10 6 -0.000000037 0.000000051 0.000000552 11 6 0.000000168 -0.000000213 -0.000000585 12 6 0.000000494 -0.000000698 0.000001162 13 6 -0.000000190 0.000000267 0.000001120 14 6 -0.000000383 0.000000541 -0.000001222 15 6 0.000000386 -0.000000609 -0.000001103 16 6 0.000000221 -0.000000348 0.000001324 17 6 -0.000000803 0.000001104 0.000001401 18 6 0.000000570 -0.000000679 -0.000001754 19 6 0.000000077 -0.000000143 0.000001761 20 6 -0.000000970 0.000001321 0.000001939 21 6 0.000000571 -0.000000876 0.000003084 22 6 0.000001113 -0.000001527 -0.000001934 23 6 -0.000000487 0.000000696 0.000002102 24 6 0.000000165 -0.000000322 -0.000002127 25 6 -0.000000183 0.000000191 0.000003636 26 6 0.000000544 -0.000000776 -0.000002716 27 6 -0.000000354 0.000000543 -0.000001811 28 6 0.000000317 -0.000000404 -0.000003001 29 6 -0.000000669 0.000000917 -0.000002119 30 6 -0.000000283 0.000000448 -0.000002702 31 6 -0.000000567 0.000000831 -0.000003008 32 1 0.000000499 -0.000000703 -0.000000572 33 1 0.000000538 -0.000000788 0.000000856 34 1 0.000000901 -0.000001309 0.000001079 35 1 -0.000000715 0.000001049 -0.000001291 36 1 -0.000000579 0.000000824 -0.000000882 37 1 -0.000000227 0.000000349 -0.000002035 38 1 -0.000000587 0.000000797 0.000001251 39 1 -0.000001123 0.000001588 0.000001286 40 1 0.000000435 -0.000000637 0.000001918 41 1 -0.000001404 0.000001977 0.000002196 42 1 0.000000985 -0.000001481 0.000003028 43 1 0.000001473 -0.000002073 -0.000002140 44 1 -0.000000542 0.000000707 0.000004123 45 1 0.000001028 -0.000001423 -0.000002928 46 1 -0.000000608 0.000000899 -0.000001384 47 1 0.000000560 -0.000000761 -0.000003444 48 1 -0.000001094 0.000001579 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004123 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -2.46D-11 DEPred=-2.25D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00245 0.00337 0.00364 0.00618 Eigenvalues --- 0.00696 0.01026 0.01245 0.01457 0.01535 Eigenvalues --- 0.01823 0.01889 0.01924 0.02050 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02173 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02215 0.02222 Eigenvalues --- 0.02244 0.02249 0.02257 0.02270 0.02464 Eigenvalues --- 0.02494 0.02510 0.02790 0.03493 0.04034 Eigenvalues --- 0.04893 0.05052 0.05313 0.05616 0.05644 Eigenvalues --- 0.05681 0.05886 0.06245 0.06688 0.06773 Eigenvalues --- 0.07880 0.08396 0.08504 0.09169 0.12621 Eigenvalues --- 0.13817 0.14952 0.15550 0.15952 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16021 Eigenvalues --- 0.16069 0.16115 0.16201 0.16364 0.17164 Eigenvalues --- 0.17612 0.19880 0.20591 0.21789 0.22047 Eigenvalues --- 0.22565 0.22759 0.23019 0.23875 0.24095 Eigenvalues --- 0.24383 0.24647 0.24925 0.25008 0.25030 Eigenvalues --- 0.25313 0.25533 0.25851 0.26532 0.27302 Eigenvalues --- 0.28139 0.28752 0.30345 0.31553 0.32091 Eigenvalues --- 0.32844 0.33686 0.34237 0.34416 0.34452 Eigenvalues --- 0.34479 0.34630 0.34898 0.35023 0.35340 Eigenvalues --- 0.35361 0.35417 0.35464 0.35499 0.35555 Eigenvalues --- 0.35570 0.35902 0.36028 0.36106 0.36412 Eigenvalues --- 0.36886 0.41066 0.41943 0.42305 0.42615 Eigenvalues --- 0.43147 0.44720 0.44909 0.45538 0.46081 Eigenvalues --- 0.46535 0.46751 0.47124 0.47443 0.47683 Eigenvalues --- 0.48555 0.49199 0.49666 0.49826 0.52279 Eigenvalues --- 0.52761 0.53771 0.55072 0.56340 0.60898 Eigenvalues --- 0.63442 0.67084 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.53163683D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52829471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000606 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00596 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D13 1.94646 -0.00000 0.00000 -0.00000 -0.00000 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00000 -0.00000 -2.25698 D15 -0.18900 -0.00000 0.00000 -0.00000 -0.00000 -0.18900 D16 -0.02051 0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00000 0.00000 -2.99360 D19 0.15651 0.00000 0.00000 0.00000 0.00000 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00000 -0.00000 -0.93555 D31 1.22204 -0.00000 0.00000 -0.00000 -0.00000 1.22204 D32 -3.01103 -0.00000 0.00000 -0.00000 -0.00000 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00000 -0.00000 -3.00615 D34 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D35 1.20156 0.00000 0.00000 -0.00000 -0.00000 1.20156 D36 1.16988 0.00000 0.00000 -0.00000 -0.00000 1.16988 D37 -2.95571 -0.00000 0.00000 -0.00000 -0.00000 -2.95571 D38 -0.90559 0.00000 0.00000 -0.00000 -0.00000 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 -0.00000 -0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 -0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 D64 -1.25060 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 0.00000 0.00000 0.00001 0.00001 -2.96708 D90 0.17658 0.00000 0.00000 0.00001 0.00001 0.17659 D91 0.18920 0.00000 0.00000 0.00001 0.00001 0.18921 D92 -2.95031 0.00000 0.00000 0.00001 0.00001 -2.95030 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 -0.00000 0.00000 0.00000 0.00000 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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=-4.586455D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626970 2 9 0 -3.562398 -1.014987 1.752426 3 9 0 -6.953966 -0.905610 -1.479311 4 8 0 -0.769887 0.274413 -1.204642 5 7 0 -2.137339 1.986086 0.763335 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854313 2.696415 -0.350231 8 7 0 -3.725087 3.486006 0.631362 9 7 0 8.612470 0.930587 -1.744880 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873334 -1.583192 0.304560 12 6 0 -1.380403 0.793586 1.067039 13 6 0 -2.971691 -0.418613 -0.466268 14 6 0 -0.802354 -2.536712 -0.889496 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160037 20 6 0 -4.752579 -0.369372 -2.133829 21 6 0 -3.259337 2.458870 1.324970 22 6 0 2.411236 -1.234813 2.402463 23 6 0 -5.660631 -0.748167 -1.155017 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835236 3.584357 -0.383870 26 6 0 5.139128 -0.645868 1.221774 27 6 0 3.981902 -0.108025 -0.832009 28 6 0 6.341864 -0.258912 0.652605 29 6 0 5.179290 0.280093 -1.412957 30 6 0 6.366927 0.207649 -0.670665 31 6 0 7.604541 0.605925 -1.262779 32 1 0 -1.531697 -2.009324 1.068491 33 1 0 -0.329674 1.063315 1.196388 34 1 0 -1.763207 0.383651 2.000260 35 1 0 -0.133374 -2.135628 -1.652286 36 1 0 -1.793944 -2.674869 -1.328516 37 1 0 -0.424957 -3.511923 -0.571089 38 1 0 -0.984558 1.224240 -1.279159 39 1 0 -2.686341 0.080424 -2.518310 40 1 0 -5.988808 -1.266203 0.920322 41 1 0 -5.089219 -0.205180 -3.151709 42 1 0 -3.685185 2.035975 2.223790 43 1 0 3.094481 -1.210520 3.240057 44 1 0 -2.900061 4.327743 -1.166290 45 1 0 5.137003 -1.019508 2.240728 46 1 0 3.056231 -0.054287 -1.394926 47 1 0 7.263717 -0.320191 1.221957 48 1 0 5.202740 0.640993 -2.436266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998376 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819706 7 N 5.870443 4.594913 6.344751 2.787847 1.350815 8 N 7.094321 4.641356 5.845246 4.734812 2.188177 9 N 9.345411 12.815764 15.676609 9.420777 11.088896 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513153 5.730096 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079523 6.601702 25 C 7.016887 5.123133 6.190617 3.986861 2.087489 26 C 4.703081 8.725502 12.393799 6.453748 7.751407 27 C 4.966720 8.026104 10.984005 4.781696 6.661497 28 C 6.077430 9.993781 13.481187 7.369587 8.772067 29 C 6.285472 9.386905 12.191235 5.952826 7.821747 30 C 6.759673 10.293576 13.391768 7.157074 8.805779 31 C 8.184271 11.679869 14.638366 8.381188 10.045606 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932773 2.532555 5.180698 36 H 4.822495 3.921077 5.457000 3.124469 5.120378 37 H 3.893419 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779754 3.089600 5.748984 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074020 6.612441 44 H 7.958824 6.123917 6.627226 4.579148 3.128667 45 H 4.435732 8.713095 12.650818 6.959609 8.008266 46 H 4.892905 7.391551 10.046687 3.844923 5.982841 47 H 6.781245 10.861349 14.483856 8.413129 9.690671 48 H 7.109329 9.854697 12.291999 6.109300 8.119328 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705921 12.821544 0.000000 10 C 3.190634 2.945205 4.382875 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631070 3.311404 4.125342 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151339 4.295949 12.857699 2.570216 17 C 5.440478 3.593331 4.419225 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041406 4.743089 14.145603 3.860762 20 C 6.782831 4.580416 4.854478 13.433752 3.839953 21 C 6.063978 2.199276 1.324018 12.357161 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196237 4.986552 14.383586 4.326882 24 C 2.448881 6.707898 8.676397 5.391769 5.483910 25 C 6.430240 1.323550 1.353589 11.829827 4.039280 26 C 3.734633 7.908873 9.797717 4.832220 6.781082 27 C 2.827772 6.492950 8.628800 4.832619 5.528857 28 C 4.870017 8.770231 10.740967 3.509771 7.875786 29 C 4.211878 7.512628 9.682203 3.509991 6.822324 30 C 5.063325 8.595663 10.690727 2.592111 7.896365 31 C 6.457771 9.729995 11.842428 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997228 2.717272 4.209218 9.414384 2.165401 34 H 4.020363 3.298785 3.917584 11.044450 2.202767 35 H 2.764023 5.292033 7.051114 9.268227 2.818814 36 H 4.039422 5.459980 6.747356 11.021167 2.763028 37 H 3.252520 6.374582 7.829927 10.138479 3.497047 38 H 3.751705 1.945939 4.034374 9.612807 1.929712 39 H 5.198542 3.498035 4.753674 11.357116 2.708862 40 H 7.576366 5.866063 5.271757 15.004216 4.724331 41 H 7.518579 5.170314 5.458693 13.820471 4.711520 42 H 6.401224 3.227051 2.154068 12.969369 3.907832 43 H 3.358744 7.255679 8.681541 7.738356 5.765999 44 H 7.142048 2.102564 2.149592 12.017229 4.873372 45 H 4.093714 8.330645 10.071065 5.636206 7.081818 46 H 2.451909 5.724613 7.913646 5.653692 4.736416 47 H 5.836859 9.731915 11.644301 3.490803 8.861390 48 H 4.845711 7.640569 9.859540 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792660 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400268 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678342 8.287733 6.582853 4.722097 27 C 5.200118 5.759653 6.970129 5.365718 4.115426 28 C 7.343973 7.804673 9.381881 7.655475 5.970183 29 C 6.561704 7.031617 8.235467 6.632380 5.500953 30 C 7.521939 7.961411 9.361826 7.679713 6.298334 31 C 8.895120 9.283991 10.655552 8.982839 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567078 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339609 6.865962 8.569704 6.883035 4.849193 46 H 4.546129 5.144306 6.109909 4.615905 3.708379 47 H 8.285433 8.716956 10.374169 8.627439 6.868295 48 H 7.026934 7.458834 8.474962 6.967888 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838649 4.145974 4.710839 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467749 9.231646 9.085137 25 C 4.601333 4.081841 7.278762 5.196787 4.729750 26 C 9.105951 9.076193 2.508231 10.472750 10.449037 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292109 10.056606 3.777494 11.648707 11.439540 29 C 9.368404 8.618607 3.758438 10.645421 9.979152 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752566 11.064295 5.695749 13.053177 12.426115 32 H 2.755113 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909497 4.161984 4.710929 4.189727 5.156944 35 H 4.552306 3.809456 4.074758 5.574073 4.968762 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591605 7.107782 3.979089 5.090567 43 H 7.566525 8.278674 2.219612 8.920998 9.547907 44 H 5.482122 4.606842 7.994551 5.956907 5.141094 45 H 9.245345 9.484009 2.740933 10.617538 10.833432 46 H 7.273096 6.486967 2.665758 8.524210 7.850017 47 H 11.233637 11.093892 4.655401 12.600034 12.476181 48 H 9.695553 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998840 0.000000 26 C 8.954566 3.030228 11.058679 1.403573 9.168608 27 C 7.979790 3.768084 9.669155 1.403586 7.765816 28 C 10.001074 4.411828 12.147705 2.425106 10.003208 29 C 9.135302 4.951212 10.891636 2.425923 8.729824 30 C 10.085411 5.212706 12.075195 2.799659 9.806336 31 C 11.320498 6.617608 13.334540 4.228263 10.891854 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774732 6.101612 4.628416 3.889821 34 H 2.645932 4.495238 5.140690 5.978552 4.132535 35 H 6.304372 4.871088 5.720392 4.863595 6.451912 36 H 5.961849 5.803232 4.323604 6.375079 6.415182 37 H 6.875981 4.698003 5.949084 5.370868 7.496779 38 H 3.671569 5.579669 5.076560 5.535319 3.129969 39 H 4.555890 7.206188 3.375134 7.309504 4.105552 40 H 4.635722 8.529857 2.164046 9.964687 5.930756 41 H 5.521438 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920717 4.803142 8.245160 3.149570 43 H 7.583072 1.081193 9.807264 2.945889 8.443059 44 H 3.134987 8.478674 5.778039 8.577860 1.081206 45 H 9.134344 2.739037 11.322261 2.164496 9.572914 46 H 7.321215 4.028626 8.747726 2.148060 6.997953 47 H 10.884322 5.077076 13.148077 3.409861 10.945914 48 H 9.437071 5.892746 11.026522 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134054 8.076501 7.512414 8.386173 33 H 5.729725 4.906743 6.823006 6.145796 7.004465 34 H 7.021978 6.424155 8.241434 7.736862 8.559433 35 H 6.186993 4.660422 7.124837 5.841009 6.979144 36 H 7.660830 6.340001 8.715105 7.573964 8.679948 37 H 6.510581 5.574496 7.607192 6.818776 7.744341 38 H 6.873972 5.161454 7.720616 6.237174 7.446345 39 H 8.703659 6.880741 9.574881 7.945428 9.240760 40 H 11.149289 10.189559 12.374643 11.513542 12.544627 41 H 11.132863 9.363530 12.047629 10.425979 11.728994 42 H 9.277112 8.527536 10.405616 9.741046 10.619115 43 H 2.927949 4.311001 4.259808 5.312146 5.292812 44 H 9.750293 8.194462 10.476592 9.039925 10.153714 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319163 3.301867 0.000000 34 H 9.922274 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287974 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050300 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489774 40 H 13.894241 4.521064 6.126064 4.663045 6.454481 41 H 12.859140 5.806977 6.570258 6.160508 5.525875 42 H 11.902063 4.726169 3.641576 2.544434 6.711304 43 H 6.626888 5.172553 4.590397 5.260761 5.933793 44 H 11.144860 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842911 5.942504 7.045536 6.646665 46 H 4.597876 5.562345 4.407755 5.911519 3.817303 47 H 2.673530 8.957457 7.718441 9.087712 8.140887 48 H 2.673378 8.041153 6.631903 8.262772 6.066166 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195783 7.015669 4.496994 5.225839 4.232031 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091290 8.242619 3.648784 4.462439 6.722094 45 H 7.969802 6.712216 7.409286 9.222960 11.206605 46 H 5.513262 4.975201 4.239812 5.852971 9.414980 47 H 9.700033 8.515743 8.756420 10.637375 13.289671 48 H 7.821486 7.238547 6.321529 7.909397 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336341 2.281894 10.236956 0.000000 46 H 8.334111 7.931645 4.777176 7.398100 4.298749 47 H 13.104855 11.244272 4.716773 11.428447 2.459645 48 H 10.351439 10.131994 6.331944 8.992238 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057349517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514700684 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3343 2804. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001245 -0.000001677 -0.000001400 2 9 0.000000814 -0.000001157 0.000000984 3 9 -0.000000598 0.000000902 0.000002598 4 8 -0.000000550 0.000000753 0.000000550 5 7 0.000000501 -0.000000478 0.000002048 6 7 0.000000253 -0.000000125 -0.000001450 7 7 -0.000000281 0.000000165 0.000002733 8 7 0.000000195 -0.000000297 0.000003868 9 7 -0.000000640 0.000001195 -0.000003326 10 6 0.000000019 0.000000072 0.000000568 11 6 0.000000162 -0.000000195 -0.000000611 12 6 0.000000423 -0.000000630 0.000001192 13 6 -0.000000145 0.000000259 0.000001113 14 6 -0.000000376 0.000000526 -0.000001247 15 6 0.000000223 -0.000000676 -0.000000965 16 6 0.000000165 -0.000000365 0.000001354 17 6 -0.000000847 0.000001110 0.000001350 18 6 0.000000660 -0.000000689 -0.000001602 19 6 0.000000081 -0.000000139 0.000001741 20 6 -0.000000978 0.000001316 0.000001973 21 6 0.000000628 -0.000000991 0.000003149 22 6 0.000001085 -0.000001530 -0.000001970 23 6 -0.000000515 0.000000700 0.000002072 24 6 0.000000138 -0.000000314 -0.000002142 25 6 -0.000000075 0.000000132 0.000003592 26 6 0.000000547 -0.000000751 -0.000002716 27 6 -0.000000303 0.000000527 -0.000001832 28 6 0.000000345 -0.000000325 -0.000003111 29 6 -0.000000532 0.000000888 -0.000002068 30 6 -0.000000131 0.000000506 -0.000002792 31 6 -0.000000992 0.000000696 -0.000002803 32 1 0.000000500 -0.000000706 -0.000000570 33 1 0.000000537 -0.000000800 0.000000856 34 1 0.000000912 -0.000001319 0.000001072 35 1 -0.000000713 0.000001053 -0.000001293 36 1 -0.000000582 0.000000831 -0.000000877 37 1 -0.000000227 0.000000351 -0.000002025 38 1 -0.000000573 0.000000802 0.000001253 39 1 -0.000001110 0.000001587 0.000001291 40 1 0.000000437 -0.000000637 0.000001915 41 1 -0.000001400 0.000001979 0.000002197 42 1 0.000000970 -0.000001473 0.000003044 43 1 0.000001446 -0.000002076 -0.000002167 44 1 -0.000000552 0.000000724 0.000004112 45 1 0.000001028 -0.000001400 -0.000002922 46 1 -0.000000615 0.000000879 -0.000001401 47 1 0.000000525 -0.000000744 -0.000003439 48 1 -0.000001105 0.000001544 -0.000001895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004112 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000046 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 Trust test= 0.00D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00233 0.00361 0.00394 0.00630 Eigenvalues --- 0.00691 0.01026 0.01265 0.01450 0.01537 Eigenvalues --- 0.01826 0.01888 0.01927 0.02050 0.02061 Eigenvalues --- 0.02123 0.02130 0.02168 0.02173 0.02179 Eigenvalues --- 0.02187 0.02197 0.02206 0.02221 0.02224 Eigenvalues --- 0.02244 0.02248 0.02257 0.02270 0.02453 Eigenvalues --- 0.02495 0.02511 0.02793 0.03488 0.04044 Eigenvalues --- 0.04894 0.05041 0.05336 0.05625 0.05645 Eigenvalues --- 0.05680 0.05874 0.06253 0.06699 0.06780 Eigenvalues --- 0.07872 0.08405 0.08511 0.09184 0.12692 Eigenvalues --- 0.14321 0.14949 0.15547 0.15954 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16021 Eigenvalues --- 0.16066 0.16124 0.16226 0.16362 0.17136 Eigenvalues --- 0.17668 0.19859 0.20589 0.21789 0.22048 Eigenvalues --- 0.22570 0.22768 0.23143 0.23947 0.24103 Eigenvalues --- 0.24428 0.24655 0.24924 0.25011 0.25034 Eigenvalues --- 0.25307 0.25551 0.25882 0.26598 0.27349 Eigenvalues --- 0.28144 0.28771 0.30362 0.31579 0.32124 Eigenvalues --- 0.32864 0.33701 0.34243 0.34452 0.34457 Eigenvalues --- 0.34562 0.34631 0.34897 0.35125 0.35340 Eigenvalues --- 0.35361 0.35436 0.35472 0.35515 0.35570 Eigenvalues --- 0.35584 0.35901 0.36011 0.36109 0.36427 Eigenvalues --- 0.36902 0.41186 0.41971 0.42319 0.42952 Eigenvalues --- 0.43237 0.44720 0.44965 0.45584 0.46036 Eigenvalues --- 0.46550 0.46893 0.47307 0.47491 0.47726 Eigenvalues --- 0.48803 0.49228 0.49643 0.50100 0.52336 Eigenvalues --- 0.52711 0.53753 0.55194 0.56372 0.61034 Eigenvalues --- 0.63508 0.67192 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.40449428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08723478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009189 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 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2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 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-3.13161 0.00000 0.00000 -0.00001 -0.00001 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02264 D103 0.00791 0.00000 0.00000 -0.00001 -0.00001 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12102 D105 3.13333 0.00000 0.00000 0.00001 0.00001 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00001 0.00001 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D112 -0.01050 0.00000 0.00000 0.00001 0.00001 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000598 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-3.814370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634555 2.626968 2 9 0 -3.562407 -1.015025 1.752404 3 9 0 -6.953947 -0.905616 -1.479364 4 8 0 -0.769883 0.274472 -1.204605 5 7 0 -2.137378 1.986080 0.763397 6 7 0 1.555968 -1.068995 0.257755 7 7 0 -1.854350 2.696440 -0.350148 8 7 0 -3.725164 3.485960 0.631427 9 7 0 8.612505 0.930466 -1.744926 10 6 0 -1.497534 -0.216556 -0.102418 11 6 0 -0.873325 -1.583172 0.304548 12 6 0 -1.380427 0.793584 1.067080 13 6 0 -2.971687 -0.418597 -0.466271 14 6 0 -0.802336 -2.536666 -0.889528 15 6 0 0.488944 -1.406919 0.914048 16 6 0 -3.934270 -0.801768 0.468416 17 6 0 -3.417872 -0.209571 -1.772300 18 6 0 2.655419 -0.964849 1.078214 19 6 0 -5.274553 -0.972032 0.159999 20 6 0 -4.752559 -0.369337 -2.133847 21 6 0 -3.259401 2.458820 1.325020 22 6 0 2.411234 -1.234764 2.402463 23 6 0 -5.660617 -0.748166 -1.155053 24 6 0 3.942465 -0.572232 0.491996 25 6 0 -2.835295 3.584358 -0.383785 26 6 0 5.139121 -0.645736 1.221812 27 6 0 3.981943 -0.108185 -0.832072 28 6 0 6.341862 -0.258810 0.652633 29 6 0 5.179336 0.279902 -1.413031 30 6 0 6.366952 0.207588 -0.670693 31 6 0 7.604571 0.605832 -1.262817 32 1 0 -1.531685 -2.009326 1.068470 33 1 0 -0.329703 1.063326 1.196439 34 1 0 -1.763228 0.383624 2.000290 35 1 0 -0.133364 -2.135559 -1.652313 36 1 0 -1.793926 -2.674826 -1.328549 37 1 0 -0.424926 -3.511879 -0.571144 38 1 0 -0.984566 1.224297 -1.279105 39 1 0 -2.686324 0.080492 -2.518300 40 1 0 -5.988808 -1.266252 0.920271 41 1 0 -5.089191 -0.205125 -3.151727 42 1 0 -3.685254 2.035892 2.223823 43 1 0 3.094473 -1.210464 3.240062 44 1 0 -2.900124 4.327762 -1.166189 45 1 0 5.136978 -1.019241 2.240815 46 1 0 3.056287 -0.054546 -1.395025 47 1 0 7.263698 -0.319985 1.222023 48 1 0 5.202805 0.640677 -2.436384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546357 4.266720 6.301646 0.000000 5 N 4.998328 3.466334 6.049067 2.944941 0.000000 6 N 2.562184 5.332415 8.686939 3.058264 4.819747 7 N 5.870393 4.594905 6.344748 2.787848 1.350814 8 N 7.094276 4.641330 5.845205 4.734803 2.188177 9 N 9.345415 12.815800 15.676611 9.420800 11.089004 10 C 3.816002 2.888186 5.669499 1.409043 2.451661 11 C 2.840378 3.106484 6.373019 2.395639 3.814175 12 C 3.593801 2.915779 6.358913 2.408899 1.444730 13 C 4.998066 2.372171 4.137866 2.423515 2.826769 14 C 3.952721 4.112565 6.391442 2.828926 4.996972 15 C 1.749287 4.155703 7.834306 2.983356 4.293333 16 C 5.234475 1.353657 3.594868 3.737732 3.329854 17 C 6.232837 3.618451 3.615814 2.751077 3.590307 18 C 2.536820 6.254472 9.944075 4.298822 5.637198 19 C 6.553962 2.338599 2.347826 4.869083 4.353892 20 C 7.393713 4.115377 2.358400 4.140011 4.558638 21 C 5.883495 3.513128 5.730068 4.167503 1.340835 22 C 1.712617 6.012923 10.143151 5.040658 5.809496 23 C 7.505218 3.595414 1.342636 4.996751 4.854869 24 C 3.975864 7.622848 11.078321 5.079526 6.601751 25 C 7.016838 5.123116 6.190594 3.986856 2.087488 26 C 4.703081 8.725508 12.393796 6.453728 7.751389 27 C 4.966725 8.026150 10.984014 4.781741 6.661648 28 C 6.077431 9.993793 13.481183 7.369575 8.772076 29 C 6.285477 9.386952 12.191242 5.952871 7.821904 30 C 6.759676 10.293607 13.391770 7.157090 8.805866 31 C 8.184275 11.679903 14.638367 8.381208 10.045705 32 H 2.797571 2.362252 6.091843 3.311034 4.052555 33 H 3.242670 3.883171 7.410618 2.565358 2.075257 34 H 3.292141 2.292316 6.380728 3.357083 2.058581 35 H 4.400385 4.960446 6.932749 2.532557 5.180698 36 H 4.822512 3.921063 5.456983 3.124482 5.120375 37 H 3.893458 4.634322 7.088411 3.854442 5.911095 38 H 5.145671 4.566166 6.341147 0.976631 2.465989 39 H 6.426520 4.495174 4.501600 2.331559 3.834337 40 H 6.972103 2.577398 2.611474 5.841756 5.043390 41 H 8.346432 5.199760 2.600922 4.762113 5.370547 42 H 5.779714 3.089566 5.748949 4.832816 2.128672 43 H 2.449529 6.823882 11.105703 6.073989 6.612414 44 H 7.958774 6.123901 6.627202 4.579144 3.128667 45 H 4.435731 8.713086 12.650814 6.959570 8.008182 46 H 4.892911 7.391613 10.046702 3.845008 5.983067 47 H 6.781244 10.861351 14.483849 8.413104 9.690640 48 H 7.109334 9.854757 12.292011 6.109369 8.119544 6 7 8 9 10 6 N 0.000000 7 N 5.116475 0.000000 8 N 6.984096 2.255388 0.000000 9 N 7.602848 10.706032 12.821688 0.000000 10 C 3.190651 2.945205 4.382863 10.306619 0.000000 11 C 2.483552 4.439158 5.825456 10.024954 1.556566 12 C 3.570241 2.419504 3.596731 10.381947 1.549781 13 C 4.631079 3.311402 4.125316 11.732367 1.531776 14 C 3.005315 5.364985 6.865002 10.069357 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529084 16 C 5.500772 4.151334 4.295918 12.857724 2.570215 17 C 5.440480 3.593330 4.419195 12.084305 2.544848 18 C 1.375788 5.981912 7.792378 6.859242 4.381879 19 C 6.831908 5.041402 4.743053 14.145622 3.860761 20 C 6.782831 4.580414 4.854442 13.433752 3.839952 21 C 6.064017 2.199277 1.324018 12.357289 3.507049 22 C 2.314893 6.420781 7.942114 7.768192 4.752856 23 C 7.360574 5.196234 4.986513 14.383593 4.326881 24 C 2.448880 6.707942 8.676457 5.391770 5.483925 25 C 6.430276 1.323549 1.353590 11.829961 4.039272 26 C 3.734641 7.908845 9.797704 4.832219 6.781075 27 C 2.827761 6.493111 8.628974 4.832619 5.528907 28 C 4.870022 8.770232 10.740985 3.509770 7.875787 29 C 4.211870 7.512797 9.682393 3.509992 6.822373 30 C 5.063324 8.595751 10.690839 2.592111 7.896390 31 C 6.457769 9.730097 11.842558 1.163507 9.212555 32 H 3.327924 4.925528 5.933003 10.929875 2.141534 33 H 2.997277 2.717267 4.209222 9.414476 2.165400 34 H 4.020397 3.298785 3.917584 11.044525 2.202769 35 H 2.764012 5.292036 7.051097 9.268189 2.818813 36 H 4.039411 5.459984 6.747331 11.021130 2.763030 37 H 3.252491 6.374584 7.829910 10.138410 3.497048 38 H 3.751725 1.945942 4.034369 9.612861 1.929712 39 H 5.198542 3.498036 4.753650 11.357117 2.708864 40 H 7.576376 5.866058 5.271720 15.004239 4.724330 41 H 7.518576 5.170312 5.458657 13.820461 4.711519 42 H 6.401261 3.227051 2.154069 12.969495 3.907817 43 H 3.358744 7.255643 8.681521 7.738369 5.765982 44 H 7.142083 2.102564 2.149591 12.017370 4.873365 45 H 4.093732 8.330549 10.070975 5.636202 7.081794 46 H 2.451887 5.724862 7.913897 5.653692 4.736493 47 H 5.836867 9.731873 11.644274 3.490801 8.861379 48 H 4.845698 7.640810 9.859804 3.491153 7.146803 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061282 0.000000 15 C 1.502776 2.891398 3.854612 2.489301 0.000000 16 C 3.163357 3.070123 1.395358 3.829215 4.486604 17 C 3.560168 3.635874 1.395881 3.610497 4.890125 18 C 3.665095 4.402303 5.860730 4.277697 2.217203 19 C 4.445806 4.370859 2.449836 4.852866 5.828860 20 C 4.740002 4.792660 2.440234 4.674388 6.151390 21 C 4.803376 2.523903 3.401622 5.991350 5.400271 22 C 3.912923 4.502681 6.153991 4.781128 2.437255 23 C 5.074035 5.063091 2.795242 5.183833 6.521674 24 C 4.924325 5.525338 6.981933 5.317965 3.577938 25 C 5.570143 3.465555 4.006127 6.469593 6.135779 26 C 6.153834 6.678330 8.287727 6.582879 4.722103 27 C 5.200108 5.759772 6.970160 5.365645 4.115420 28 C 7.343979 7.804682 9.381880 7.655486 5.970187 29 C 6.561694 7.031736 8.235498 6.632308 5.500948 30 C 7.521937 7.961478 9.361842 7.679682 6.298334 31 C 8.895116 9.284065 10.655570 8.982802 7.708570 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187431 2.617639 34 H 2.745134 1.088800 2.861443 4.219296 3.075427 35 H 2.163788 4.186901 3.522887 1.090986 2.739414 36 H 2.169382 4.235550 2.687232 1.093196 3.442140 37 H 2.165134 4.704654 4.008165 1.093091 2.733461 38 H 3.225247 2.418017 2.703415 3.785475 3.728867 39 H 3.744758 3.881857 2.131043 3.612730 4.906703 40 H 5.162143 5.049916 3.426957 5.638157 6.479282 41 H 5.623022 5.705320 3.426524 5.378731 7.006456 42 H 4.968720 2.862448 3.710835 6.237985 5.567080 43 H 4.949705 5.363095 7.152779 5.830733 3.498244 44 H 6.419511 4.448301 4.798221 7.183149 6.978519 45 H 6.339629 6.865899 8.569688 6.883101 4.849209 46 H 4.546108 5.144484 6.109958 4.615780 3.708366 47 H 8.285442 8.716935 10.374159 8.627470 6.868301 48 H 7.026918 7.458994 8.475006 6.967783 6.135025 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619853 6.751352 0.000000 19 C 1.385810 2.786107 7.982959 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438118 4.091310 6.838678 4.145945 4.710813 22 C 6.647815 7.242800 1.373359 8.010555 8.523321 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880114 7.709289 1.467749 9.231657 9.085135 25 C 4.601315 4.081822 7.278782 5.196766 4.729728 26 C 9.105952 9.076182 2.508232 10.472751 10.449027 27 C 8.052251 7.459998 2.478453 9.349500 8.834837 28 C 10.292115 10.056597 3.777495 11.648711 11.439531 29 C 9.368439 8.618622 3.758438 10.645447 9.979159 30 C 10.413046 9.855473 4.267172 11.730566 11.230191 31 C 11.752589 11.064299 5.695749 13.053194 12.426114 32 H 2.755118 3.855748 4.315422 3.988779 4.828916 33 H 4.123287 4.468833 3.610876 5.446873 5.718827 34 H 2.909505 4.161991 4.710950 4.189735 5.156951 35 H 4.552293 3.809438 4.074758 5.574055 4.968740 36 H 3.364297 2.985231 5.339775 4.150909 3.836313 37 H 4.554215 4.615814 4.323918 5.523067 5.571895 38 H 3.982402 2.867089 4.857860 5.029799 4.179477 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154309 3.869913 8.650922 1.083854 3.414734 41 H 3.846460 2.167059 8.857120 3.404414 1.084604 42 H 3.346010 4.591579 7.107813 3.979051 5.090536 43 H 7.566523 8.278659 2.219613 8.920999 9.547895 44 H 5.482104 4.606823 7.994569 5.956887 5.141072 45 H 9.245336 9.483993 2.740937 10.617533 10.833420 46 H 7.273145 6.486996 2.665756 8.524246 7.850034 47 H 11.233634 11.093877 4.655402 12.600032 12.476167 48 H 9.695599 8.687923 4.628097 10.914076 10.011041 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711832 8.834448 0.000000 24 C 7.857995 2.536435 9.744891 0.000000 25 C 2.089669 7.649390 5.229538 7.998891 0.000000 26 C 8.954556 3.030224 11.058676 1.403573 9.168584 27 C 7.979951 3.768092 9.669170 1.403586 7.765987 28 C 10.001093 4.411828 12.147703 2.425106 10.003215 29 C 9.135474 4.951221 10.891650 2.425924 8.730010 30 C 10.085513 5.212712 12.075201 2.799660 9.806438 31 C 11.320616 6.617614 13.334546 4.228264 10.891974 32 H 4.797411 4.233921 4.856198 5.688926 5.924335 33 H 3.247625 3.774711 6.101611 4.628467 3.889820 34 H 2.645933 4.495226 5.140698 5.978591 4.132534 35 H 6.304358 4.871100 5.720371 4.863583 6.451902 36 H 5.961826 5.803240 4.323588 6.375067 6.415171 37 H 6.875968 4.698020 5.949077 5.370838 7.496770 38 H 3.671565 5.579639 5.076559 5.535337 3.129965 39 H 4.555873 7.206171 3.375134 7.309499 4.105536 40 H 4.635693 8.529864 2.164045 9.964701 5.930736 41 H 5.521413 9.389652 2.146654 9.745887 5.205933 42 H 1.080771 6.920712 4.803107 8.245219 3.149571 43 H 7.583056 1.081193 9.807260 2.945895 8.443028 44 H 3.134987 8.478649 5.778017 8.577910 1.081206 45 H 9.134264 2.739026 11.322255 2.164497 9.572815 46 H 7.321445 4.028637 8.747749 2.148059 6.998211 47 H 10.884299 5.077073 13.148070 3.409862 10.945875 48 H 9.437305 5.892757 11.026542 3.411013 8.802810 26 27 28 29 30 26 C 0.000000 27 C 2.417945 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430770 0.000000 30 C 2.411909 2.411229 1.403335 1.402400 0.000000 31 C 3.717290 3.717364 2.451731 2.451644 1.428604 32 H 6.810473 6.134043 8.076507 7.512403 8.386170 33 H 5.729709 4.906891 6.823016 6.145941 7.004545 34 H 7.021968 6.424262 8.241444 7.736971 8.559496 35 H 6.187024 4.660343 7.124852 5.840932 6.979113 36 H 7.660854 6.339937 8.715117 7.573898 8.679920 37 H 6.510613 5.574380 7.607201 6.818660 7.744285 38 H 6.873947 5.161546 7.720606 6.237267 7.446387 39 H 8.703645 6.880752 9.574867 7.945438 9.240758 40 H 11.149294 10.189587 12.374651 11.513571 12.544647 41 H 11.132850 9.363529 12.047615 10.425975 11.728985 42 H 9.277108 8.527688 10.405640 9.741209 10.619216 43 H 2.927941 4.311020 4.259808 5.312166 5.292825 44 H 9.750266 8.194638 10.476596 9.040120 10.153819 45 H 1.085301 3.406870 2.133617 3.878164 3.390402 46 H 3.396400 1.084726 3.876807 2.149306 3.399099 47 H 2.149405 3.877381 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784943 0.000000 33 H 8.319251 3.301867 0.000000 34 H 9.922344 2.578393 1.778529 0.000000 35 H 8.218428 3.061681 4.287983 4.726971 0.000000 36 H 9.954837 2.501471 4.742709 4.520645 1.775697 37 H 9.050236 2.484132 4.905702 4.855746 1.774315 38 H 8.611390 4.033208 2.565750 3.473828 3.486038 39 H 10.380498 4.308764 4.507650 4.621867 3.489759 40 H 13.894262 4.521070 6.126065 4.663052 6.454464 41 H 12.859130 5.806983 6.570254 6.160515 5.525852 42 H 11.902179 4.726149 3.641583 2.544432 6.711285 43 H 6.626902 5.172555 4.590369 5.260742 5.933807 44 H 11.144986 6.857478 4.779709 5.184143 7.047396 45 H 4.583155 6.842932 5.942425 7.045476 6.646737 46 H 4.597876 5.562325 4.407975 5.911674 3.817157 47 H 2.673529 8.957467 7.718416 9.087693 8.140924 48 H 2.673378 8.041136 6.632095 8.262916 6.066050 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982546 4.821387 0.000000 39 H 3.131079 4.670167 2.395804 0.000000 40 H 4.963699 6.182551 6.006874 4.954179 0.000000 41 H 4.503574 6.272910 4.732643 2.501315 4.303076 42 H 6.195751 7.015649 4.496988 5.225819 4.231993 43 H 6.849306 5.675206 6.556637 8.260926 9.374995 44 H 7.091281 8.242612 3.648781 4.462423 6.722073 45 H 7.969865 6.712312 7.409224 9.222941 11.206604 46 H 5.513153 4.975016 4.239973 5.852996 9.415018 47 H 9.700065 8.515784 8.756387 10.637356 13.289673 48 H 7.821388 7.238384 6.321667 7.909417 11.838738 41 42 43 44 45 41 H 0.000000 42 H 5.990804 0.000000 43 H 10.432546 7.585265 0.000000 44 H 5.411233 4.166686 9.274814 0.000000 45 H 11.589514 9.336268 2.281861 10.236851 0.000000 46 H 8.334116 7.931857 4.777199 7.398366 4.298749 47 H 13.104837 11.244256 4.716765 11.428402 2.459641 48 H 10.351439 10.132213 6.331968 8.992522 4.963451 46 47 48 46 H 0.000000 47 H 4.962026 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865723 0.0628209 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057516168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514866346 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2455 922. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000950 -0.000001741 -0.000001682 2 9 0.000000580 -0.000001198 0.000000811 3 9 -0.000000985 0.000000825 0.000002527 4 8 -0.000000390 0.000000573 0.000000005 5 7 -0.000000061 -0.000000783 0.000002684 6 7 0.000000278 0.000000002 -0.000001306 7 7 0.000000030 0.000000204 0.000002405 8 7 0.000000616 -0.000000391 0.000003757 9 7 -0.000001103 0.000001086 -0.000003153 10 6 0.000000026 -0.000000356 0.000001105 11 6 0.000000075 0.000000129 -0.000000799 12 6 0.000000881 -0.000000529 0.000001190 13 6 -0.000000261 0.000000345 0.000000437 14 6 -0.000000402 0.000000282 -0.000001248 15 6 0.000000732 -0.000000643 -0.000000513 16 6 0.000000121 -0.000000462 0.000001797 17 6 -0.000000710 0.000001079 0.000001529 18 6 -0.000000162 -0.000000871 -0.000002173 19 6 0.000000155 -0.000000150 0.000001906 20 6 -0.000001191 0.000001269 0.000001986 21 6 0.000001055 -0.000001123 0.000003018 22 6 0.000001206 -0.000001592 -0.000001438 23 6 0.000000026 0.000000879 0.000001936 24 6 0.000000572 -0.000000254 -0.000002056 25 6 -0.000000916 0.000000605 0.000003842 26 6 0.000000879 -0.000000740 -0.000002651 27 6 -0.000000571 0.000000674 -0.000002238 28 6 -0.000000054 -0.000000706 -0.000002448 29 6 -0.000000799 0.000000891 -0.000002038 30 6 -0.000000407 0.000000522 -0.000002913 31 6 0.000000113 0.000001020 -0.000003280 32 1 0.000000560 -0.000000690 -0.000000523 33 1 0.000000478 -0.000000684 0.000000953 34 1 0.000000776 -0.000001439 0.000000932 35 1 -0.000000683 0.000001122 -0.000001267 36 1 -0.000000544 0.000000850 -0.000000841 37 1 -0.000000266 0.000000427 -0.000002033 38 1 -0.000000592 0.000000914 0.000001342 39 1 -0.000001051 0.000001553 0.000001405 40 1 0.000000448 -0.000000654 0.000001976 41 1 -0.000001446 0.000001980 0.000002150 42 1 0.000000929 -0.000001240 0.000002836 43 1 0.000001614 -0.000002024 -0.000002186 44 1 -0.000000495 0.000000722 0.000004038 45 1 0.000000986 -0.000001467 -0.000002976 46 1 -0.000000543 0.000000924 -0.000001364 47 1 0.000000681 -0.000000775 -0.000003400 48 1 -0.000001139 0.000001637 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004038 RMS 0.000001432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000134 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 6.14D-11 DEPred=-3.81D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00251 0.00342 0.00384 0.00627 Eigenvalues --- 0.00693 0.01023 0.01230 0.01461 0.01536 Eigenvalues --- 0.01825 0.01889 0.01925 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02174 0.02178 Eigenvalues --- 0.02186 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02271 0.02451 Eigenvalues --- 0.02499 0.02511 0.02791 0.03507 0.04037 Eigenvalues --- 0.04888 0.05053 0.05323 0.05620 0.05645 Eigenvalues --- 0.05681 0.05881 0.06253 0.06690 0.06791 Eigenvalues --- 0.07887 0.08399 0.08463 0.09169 0.12677 Eigenvalues --- 0.14013 0.14930 0.15489 0.15952 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16020 Eigenvalues --- 0.16065 0.16123 0.16198 0.16357 0.17146 Eigenvalues --- 0.17655 0.19915 0.20629 0.21683 0.22047 Eigenvalues --- 0.22546 0.22760 0.23128 0.23917 0.24094 Eigenvalues --- 0.24392 0.24640 0.24917 0.25010 0.25037 Eigenvalues --- 0.25303 0.25530 0.25855 0.26578 0.27318 Eigenvalues --- 0.28137 0.28774 0.30361 0.31542 0.32029 Eigenvalues --- 0.32790 0.33672 0.34245 0.34435 0.34452 Eigenvalues --- 0.34519 0.34629 0.34896 0.35113 0.35337 Eigenvalues --- 0.35361 0.35417 0.35460 0.35500 0.35552 Eigenvalues --- 0.35570 0.35900 0.35985 0.36078 0.36430 Eigenvalues --- 0.36831 0.41306 0.42077 0.42328 0.42811 Eigenvalues --- 0.43171 0.44617 0.44981 0.45540 0.45889 Eigenvalues --- 0.46549 0.46653 0.47151 0.47460 0.47652 Eigenvalues --- 0.48400 0.49076 0.49689 0.49812 0.52395 Eigenvalues --- 0.52787 0.53752 0.55169 0.56350 0.60869 Eigenvalues --- 0.63492 0.67107 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.95497661D-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: 0.41687 0.58313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006111 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.933415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634610 2.626965 2 9 0 -3.562399 -1.015001 1.752419 3 9 0 -6.953964 -0.905605 -1.479321 4 8 0 -0.769887 0.274426 -1.204637 5 7 0 -2.137345 1.986083 0.763351 6 7 0 1.555957 -1.068999 0.257760 7 7 0 -1.854321 2.696418 -0.350211 8 7 0 -3.725095 3.486001 0.631389 9 7 0 8.612475 0.930565 -1.744889 10 6 0 -1.497533 -0.216576 -0.102433 11 6 0 -0.873333 -1.583190 0.304552 12 6 0 -1.380407 0.793582 1.067048 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802350 -2.536702 -0.889510 15 6 0 0.488938 -1.406940 0.914052 16 6 0 -3.934270 -0.801758 0.468431 17 6 0 -3.417885 -0.209600 -1.772298 18 6 0 2.655412 -0.964869 1.078216 19 6 0 -5.274557 -0.972013 0.160029 20 6 0 -4.752577 -0.369358 -2.133832 21 6 0 -3.259343 2.458861 1.324990 22 6 0 2.411234 -1.234811 2.402461 23 6 0 -5.660629 -0.748162 -1.155024 24 6 0 3.942454 -0.572231 0.492002 25 6 0 -2.835245 3.584360 -0.383843 26 6 0 5.139121 -0.645810 1.221792 27 6 0 3.981914 -0.108087 -0.832032 28 6 0 6.341858 -0.258861 0.652622 29 6 0 5.179303 0.280025 -1.412982 30 6 0 6.366931 0.207637 -0.670670 31 6 0 7.604546 0.605908 -1.262786 32 1 0 -1.531695 -2.009328 1.068480 33 1 0 -0.329679 1.063312 1.196400 34 1 0 -1.763211 0.383639 2.000265 35 1 0 -0.133371 -2.135612 -1.652297 36 1 0 -1.793940 -2.674858 -1.328532 37 1 0 -0.424951 -3.511914 -0.571110 38 1 0 -0.984561 1.224253 -1.279148 39 1 0 -2.686339 0.080443 -2.518308 40 1 0 -5.988808 -1.266214 0.920311 41 1 0 -5.089217 -0.205159 -3.151711 42 1 0 -3.685189 2.035961 2.223808 43 1 0 3.094477 -1.210522 3.240056 44 1 0 -2.900071 4.327751 -1.166259 45 1 0 5.136989 -1.019398 2.240765 46 1 0 3.056250 -0.054392 -1.394965 47 1 0 7.263704 -0.320094 1.221990 48 1 0 5.202760 0.640877 -2.436309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998367 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686939 3.058258 4.819712 7 N 5.870435 4.594912 6.344748 2.787847 1.350814 8 N 7.094312 4.641358 5.845246 4.734814 2.188177 9 N 9.345412 12.815770 15.676610 9.420781 11.088914 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593838 2.915783 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826774 14 C 3.952703 4.112570 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834307 2.983365 4.293329 16 C 5.234478 1.353656 3.594868 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637177 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883529 3.513155 5.730097 4.167512 1.340835 22 C 1.712617 6.012916 10.143153 5.040682 5.809510 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078321 5.079524 6.601708 25 C 7.016878 5.123134 6.190614 3.986862 2.087489 26 C 4.703081 8.725498 12.393797 6.453740 7.751386 27 C 4.966723 8.026116 10.984009 4.781711 6.661541 28 C 6.077430 9.993778 13.481185 7.369580 8.772053 29 C 6.285474 9.386917 12.191239 5.952840 7.821790 30 C 6.759674 10.293581 13.391769 7.157077 8.805793 31 C 8.184272 11.679874 14.638366 8.381192 10.045623 32 H 2.797565 2.362248 6.091839 3.311034 4.052558 33 H 3.242712 3.883171 7.410619 2.565366 2.075257 34 H 3.292176 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960453 6.932773 2.532555 5.180698 36 H 4.822498 3.921075 5.457000 3.124469 5.120378 37 H 3.893425 4.634322 7.088421 3.854440 5.911095 38 H 5.145705 4.566170 6.341147 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834337 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779745 3.089605 5.748988 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074016 6.612436 44 H 7.958816 6.123917 6.627222 4.579149 3.128667 45 H 4.435731 8.713085 12.650816 6.959594 8.008221 46 H 4.892908 7.391570 10.046694 3.844954 5.982916 47 H 6.781244 10.861342 14.483853 8.413118 9.690641 48 H 7.109331 9.854714 12.292005 6.109322 8.119393 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984063 2.255388 0.000000 9 N 7.602849 10.705942 12.821567 0.000000 10 C 3.190637 2.945205 4.382877 10.306593 0.000000 11 C 2.483552 4.439155 5.825467 10.024956 1.556565 12 C 3.570209 2.419505 3.596732 10.381881 1.549781 13 C 4.631072 3.311403 4.125344 11.732351 1.531776 14 C 3.005327 5.364982 6.865022 10.069387 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295951 12.857704 2.570216 17 C 5.440479 3.593328 4.419226 12.084300 2.544849 18 C 1.375787 5.981899 7.792353 6.859242 4.381874 19 C 6.831901 5.041403 4.743090 14.145606 3.860762 20 C 6.782832 4.580412 4.854479 13.433752 3.839953 21 C 6.063983 2.199276 1.324018 12.357181 3.507061 22 C 2.314893 6.420804 7.942122 7.768189 4.752868 23 C 7.360572 5.196233 4.986552 14.383587 4.326882 24 C 2.448880 6.707905 8.676404 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829851 4.039280 26 C 3.734636 7.908850 9.797692 4.832220 6.781075 27 C 2.827767 6.493000 8.628850 4.832619 5.528872 28 C 4.870019 8.770216 10.740949 3.509771 7.875782 29 C 4.211874 7.512677 9.682254 3.509991 6.822338 30 C 5.063325 8.595680 10.690744 2.592111 7.896369 31 C 6.457770 9.730015 11.842448 1.163507 9.212531 32 H 3.327925 4.925528 5.933018 10.929877 2.141533 33 H 2.997235 2.717273 4.209217 9.414400 2.165401 34 H 4.020368 3.298785 3.917583 11.044464 2.202767 35 H 2.764021 5.292033 7.051116 9.268217 2.818814 36 H 4.039420 5.459979 6.747357 11.021157 2.763028 37 H 3.252516 6.374581 7.829928 10.138465 3.497047 38 H 3.751709 1.945939 4.034375 9.612818 1.929712 39 H 5.198543 3.498032 4.753675 11.357117 2.708862 40 H 7.576368 5.866061 5.271758 15.004220 4.724331 41 H 7.518580 5.170310 5.458694 13.820470 4.711520 42 H 6.401229 3.227051 2.154068 12.969388 3.907834 43 H 3.358744 7.255674 8.681534 7.738361 5.765996 44 H 7.142054 2.102564 2.149592 12.017255 4.873372 45 H 4.093722 8.330598 10.071010 5.636205 7.081806 46 H 2.451899 5.724698 7.913730 5.653692 4.736442 47 H 5.836863 9.731883 11.644263 3.490803 8.861381 48 H 4.845705 7.640645 9.859620 3.491151 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401646 5.991367 5.400268 22 C 3.912923 4.502694 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521675 24 C 4.924325 5.525303 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153829 6.678326 8.287729 6.582867 4.722100 27 C 5.200113 5.759688 6.970139 5.365693 4.115424 28 C 7.343976 7.804663 9.381878 7.655484 5.970185 29 C 6.561699 7.031650 8.235476 6.632356 5.500951 30 C 7.521938 7.961423 9.361829 7.679706 6.298334 31 C 8.895118 9.284004 10.655555 8.982830 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968736 2.862450 3.710865 6.238009 5.567079 43 H 4.949705 5.363114 7.152788 5.830723 3.498244 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339618 6.865928 8.569696 6.883065 4.849200 46 H 4.546120 5.144365 6.109927 4.615858 3.708374 47 H 8.285437 8.716934 10.374162 8.627456 6.868298 48 H 7.026927 7.458882 8.474976 6.967851 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091334 6.838651 4.145976 4.710841 22 C 6.647813 7.242810 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880102 7.709290 1.467750 9.231648 9.085138 25 C 4.601333 4.081839 7.278764 5.196785 4.729748 26 C 9.105948 9.076189 2.508231 10.472747 10.449035 27 C 8.052227 7.459989 2.478453 9.349482 8.834834 28 C 10.292107 10.056602 3.777494 11.648705 11.439537 29 C 9.368414 8.618613 3.758438 10.645429 9.979157 30 C 10.413029 9.855471 4.267171 11.730553 11.230193 31 C 11.752570 11.064296 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828912 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909497 4.161984 4.710932 4.189726 5.156944 35 H 4.552306 3.809456 4.074757 5.574072 4.968762 36 H 3.364311 2.985235 5.339777 4.150926 3.836323 37 H 4.554218 4.615819 4.323928 5.523073 5.571903 38 H 3.982404 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346049 4.591608 7.107783 3.979093 5.090570 43 H 7.566523 8.278672 2.219612 8.920997 9.547905 44 H 5.482121 4.606839 7.994553 5.956905 5.141090 45 H 9.245337 9.484004 2.740934 10.617532 10.833428 46 H 7.273113 6.486979 2.665758 8.524223 7.850026 47 H 11.233631 11.093886 4.655401 12.600029 12.476176 48 H 9.695567 8.687909 4.628098 10.914053 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857943 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229557 7.998847 0.000000 26 C 8.954542 3.030226 11.058677 1.403573 9.168583 27 C 7.979835 3.768088 9.669161 1.403586 7.765867 28 C 10.001057 4.411827 12.147704 2.425106 10.003190 29 C 9.135347 4.951216 10.891641 2.425923 8.729876 30 C 10.085426 5.212709 12.075196 2.799659 9.806354 31 C 11.320516 6.617610 13.334541 4.228263 10.891875 32 H 4.797425 4.233919 4.856193 5.688926 5.924343 33 H 3.247618 3.774726 6.101612 4.628423 3.889822 34 H 2.645931 4.495235 5.140689 5.978558 4.132535 35 H 6.304373 4.871090 5.720392 4.863592 6.451913 36 H 5.961850 5.803234 4.323604 6.375076 6.415182 37 H 6.875982 4.698006 5.949084 5.370863 7.496779 38 H 3.671570 5.579665 5.076559 5.535323 3.129970 39 H 4.555891 7.206186 3.375134 7.309504 4.105551 40 H 4.635724 8.529857 2.164046 9.964689 5.930755 41 H 5.521439 9.389663 2.146654 9.745895 5.205952 42 H 1.080770 6.920711 4.803146 8.245166 3.149570 43 H 7.583066 1.081193 9.807263 2.945892 8.443053 44 H 3.134987 8.478669 5.778036 8.577867 1.081206 45 H 9.134294 2.739031 11.322258 2.164496 9.572861 46 H 7.321291 4.028632 8.747735 2.148060 6.998042 47 H 10.884287 5.077074 13.148073 3.409861 10.945877 48 H 9.437141 5.892751 11.026530 3.411013 8.802627 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810468 6.134049 8.076504 7.512409 8.386172 33 H 5.729705 4.906786 6.822994 6.145836 7.004479 34 H 7.021964 6.424186 8.241426 7.736892 8.559445 35 H 6.187008 4.660393 7.124846 5.840983 6.979136 36 H 7.660843 6.339977 8.715114 7.573941 8.679941 37 H 6.510603 5.574458 7.607206 6.818740 7.744330 38 H 6.873959 5.161484 7.720606 6.237203 7.446354 39 H 8.703655 6.880747 9.574877 7.945433 9.240760 40 H 11.149287 10.189567 12.374641 11.513550 12.544631 41 H 11.132861 9.363533 12.047626 10.425981 11.728994 42 H 9.277089 8.527578 10.405600 9.741088 10.619129 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750267 8.194516 10.476573 9.039981 10.153732 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319179 3.301867 0.000000 34 H 9.922287 2.578394 1.778530 0.000000 35 H 8.218455 3.061681 4.287975 4.726967 0.000000 36 H 9.954862 2.501473 4.742705 4.520645 1.775697 37 H 9.050287 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621860 3.489774 40 H 13.894244 4.521065 6.126064 4.663045 6.454480 41 H 12.859139 5.806979 6.570258 6.160507 5.525875 42 H 11.902080 4.726170 3.641574 2.544433 6.711306 43 H 6.626893 5.172553 4.590392 5.260758 5.933794 44 H 11.144883 6.857484 4.779711 5.184143 7.047406 45 H 4.583157 6.842921 5.942461 7.045503 6.646695 46 H 4.597876 5.562336 4.407828 5.911570 3.817247 47 H 2.673530 8.957462 7.718415 9.087692 8.140905 48 H 2.673378 8.041146 6.631961 8.262815 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131075 4.670170 2.395802 0.000000 40 H 4.963718 6.182557 6.006874 4.954179 0.000000 41 H 4.503582 6.272918 4.732643 2.501317 4.303076 42 H 6.195786 7.015671 4.496996 5.225841 4.232036 43 H 6.849299 5.675189 6.556667 8.260944 9.374988 44 H 7.091290 8.242619 3.648784 4.462437 6.722092 45 H 7.969830 6.712262 7.409259 9.222955 11.206600 46 H 5.513220 4.975134 4.239869 5.852983 9.414993 47 H 9.700050 8.515770 8.756401 10.637369 13.289666 48 H 7.821450 7.238493 6.321573 7.909406 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432559 7.585268 0.000000 44 H 5.411252 4.166685 9.274842 0.000000 45 H 11.589524 9.336291 2.281877 10.236901 0.000000 46 H 8.334117 7.931715 4.777187 7.398192 4.298749 47 H 13.104851 11.244238 4.716768 11.428409 2.459643 48 H 10.351443 10.132058 6.331955 8.992327 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055030830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512382215 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001200 -0.000001700 -0.000001314 2 9 0.000000810 -0.000001161 0.000001001 3 9 -0.000000709 0.000000888 0.000002562 4 8 -0.000000543 0.000000749 0.000000543 5 7 0.000000134 -0.000000483 0.000002405 6 7 -0.000000002 -0.000000237 -0.000001334 7 7 -0.000000054 0.000000253 0.000002521 8 7 0.000000275 -0.000000570 0.000004043 9 7 -0.000000920 0.000001083 -0.000003188 10 6 -0.000000096 0.000000035 0.000000574 11 6 0.000000167 -0.000000257 -0.000000596 12 6 0.000000535 -0.000000784 0.000001141 13 6 -0.000000238 0.000000273 0.000001093 14 6 -0.000000374 0.000000600 -0.000001224 15 6 0.000000603 -0.000000518 -0.000001217 16 6 0.000000314 -0.000000293 0.000001193 17 6 -0.000000737 0.000001100 0.000001518 18 6 0.000000408 -0.000000683 -0.000001910 19 6 0.000000043 -0.000000158 0.000001777 20 6 -0.000000909 0.000001337 0.000001896 21 6 0.000000598 -0.000000848 0.000003053 22 6 0.000001075 -0.000001546 -0.000001722 23 6 -0.000000486 0.000000676 0.000002167 24 6 0.000000313 -0.000000298 -0.000002100 25 6 -0.000000165 0.000000242 0.000003532 26 6 0.000000554 -0.000000764 -0.000002686 27 6 -0.000000425 0.000000516 -0.000001795 28 6 0.000000262 -0.000000432 -0.000002892 29 6 -0.000000707 0.000000927 -0.000002211 30 6 -0.000000446 0.000000385 -0.000002609 31 6 -0.000000124 0.000001004 -0.000003234 32 1 0.000000497 -0.000000711 -0.000000554 33 1 0.000000549 -0.000000773 0.000000856 34 1 0.000000915 -0.000001287 0.000001055 35 1 -0.000000744 0.000001028 -0.000001257 36 1 -0.000000569 0.000000821 -0.000000880 37 1 -0.000000224 0.000000337 -0.000002037 38 1 -0.000000560 0.000000806 0.000001258 39 1 -0.000001141 0.000001587 0.000001289 40 1 0.000000437 -0.000000641 0.000001918 41 1 -0.000001415 0.000001977 0.000002185 42 1 0.000001024 -0.000001448 0.000002930 43 1 0.000001497 -0.000002067 -0.000002126 44 1 -0.000000543 0.000000731 0.000004094 45 1 0.000001023 -0.000001417 -0.000002952 46 1 -0.000000627 0.000000892 -0.000001389 47 1 0.000000596 -0.000000747 -0.000003454 48 1 -0.000001071 0.000001574 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000039 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -5.09D-11 DEPred=-6.93D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00090 0.00225 0.00356 0.00376 0.00638 Eigenvalues --- 0.00691 0.01026 0.01262 0.01462 0.01537 Eigenvalues --- 0.01824 0.01889 0.01925 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02207 0.02221 0.02224 Eigenvalues --- 0.02244 0.02249 0.02257 0.02270 0.02470 Eigenvalues --- 0.02495 0.02511 0.02791 0.03496 0.04045 Eigenvalues --- 0.04892 0.05105 0.05338 0.05622 0.05648 Eigenvalues --- 0.05680 0.05891 0.06257 0.06699 0.06770 Eigenvalues --- 0.07874 0.08414 0.08517 0.09186 0.12723 Eigenvalues --- 0.14285 0.14946 0.15676 0.15957 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16020 Eigenvalues --- 0.16070 0.16120 0.16244 0.16372 0.17183 Eigenvalues --- 0.17692 0.19941 0.20612 0.21951 0.22041 Eigenvalues --- 0.22601 0.22773 0.23143 0.23878 0.24097 Eigenvalues --- 0.24458 0.24653 0.24912 0.25007 0.25037 Eigenvalues --- 0.25329 0.25590 0.25880 0.26565 0.27313 Eigenvalues --- 0.28138 0.28757 0.30405 0.31588 0.32181 Eigenvalues --- 0.32877 0.33719 0.34253 0.34452 0.34460 Eigenvalues --- 0.34543 0.34631 0.34893 0.35158 0.35342 Eigenvalues --- 0.35359 0.35438 0.35478 0.35512 0.35564 Eigenvalues --- 0.35596 0.35902 0.36030 0.36132 0.36457 Eigenvalues --- 0.36864 0.41364 0.42118 0.42353 0.42711 Eigenvalues --- 0.43166 0.44726 0.45012 0.45600 0.46179 Eigenvalues --- 0.46551 0.46940 0.47328 0.47498 0.47714 Eigenvalues --- 0.48810 0.49303 0.49734 0.50391 0.52326 Eigenvalues --- 0.52941 0.53808 0.55353 0.56377 0.60986 Eigenvalues --- 0.63431 0.67355 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.44106493D-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: 0.82240 0.17760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 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0.00000 -0.76817 D7 1.34184 -0.00000 -0.00000 0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 -0.00000 -0.00000 -0.00000 3.00595 D9 0.01324 -0.00000 0.00000 -0.00000 0.00000 0.01324 D10 -1.01196 -0.00000 -0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 -0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D13 1.94646 -0.00000 -0.00000 -0.00000 -0.00001 1.94645 D14 -2.25698 -0.00000 -0.00001 -0.00000 -0.00001 -2.25698 D15 -0.18900 -0.00000 -0.00001 -0.00000 -0.00001 -0.18900 D16 -0.02051 0.00000 -0.00000 0.00000 -0.00000 -0.02051 D17 3.12960 -0.00000 -0.00000 0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 -0.00000 0.00000 -2.99359 D19 0.15651 -0.00000 0.00000 -0.00000 0.00000 0.15651 D20 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D21 3.12660 -0.00000 -0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 -0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D89 -2.96713 -0.00000 -0.00001 0.00001 -0.00000 -2.96713 D90 0.17654 -0.00000 -0.00001 0.00001 -0.00000 0.17654 D91 0.18916 -0.00000 -0.00001 0.00001 -0.00001 0.18915 D92 -2.95036 -0.00000 -0.00001 0.00000 -0.00001 -2.95036 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00790 D104 -3.12101 0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 -0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 0.00000 -0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.114459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634585 2.626970 2 9 0 -3.562404 -1.015012 1.752413 3 9 0 -6.953956 -0.905615 -1.479341 4 8 0 -0.769885 0.274441 -1.204624 5 7 0 -2.137361 1.986083 0.763364 6 7 0 1.555961 -1.068994 0.257761 7 7 0 -1.854333 2.696427 -0.350192 8 7 0 -3.725121 3.485990 0.631397 9 7 0 8.612487 0.930526 -1.744906 10 6 0 -1.497534 -0.216569 -0.102426 11 6 0 -0.873330 -1.583182 0.304556 12 6 0 -1.380418 0.793585 1.067060 13 6 0 -2.971690 -0.418607 -0.466271 14 6 0 -0.802344 -2.536690 -0.889509 15 6 0 0.488941 -1.406928 0.914054 16 6 0 -3.934270 -0.801765 0.468425 17 6 0 -3.417879 -0.209592 -1.772299 18 6 0 2.655415 -0.964859 1.078216 19 6 0 -5.274555 -0.972024 0.160016 20 6 0 -4.752569 -0.369354 -2.133840 21 6 0 -3.259367 2.458850 1.324997 22 6 0 2.411236 -1.234791 2.402463 23 6 0 -5.660624 -0.748168 -1.155037 24 6 0 3.942459 -0.572230 0.492000 25 6 0 -2.835264 3.584361 -0.383827 26 6 0 5.139125 -0.645802 1.221792 27 6 0 3.981922 -0.108104 -0.832040 28 6 0 6.341863 -0.258861 0.652618 29 6 0 5.179312 0.279998 -1.412994 30 6 0 6.366939 0.207619 -0.670680 31 6 0 7.604556 0.605879 -1.262800 32 1 0 -1.531690 -2.009324 1.068483 33 1 0 -0.329692 1.063320 1.196417 34 1 0 -1.763224 0.383637 2.000273 35 1 0 -0.133369 -2.135595 -1.652297 36 1 0 -1.793934 -2.674850 -1.328529 37 1 0 -0.424941 -3.511901 -0.571112 38 1 0 -0.984562 1.224268 -1.279132 39 1 0 -2.686332 0.080459 -2.518304 40 1 0 -5.988809 -1.266233 0.920293 41 1 0 -5.089205 -0.205150 -3.151719 42 1 0 -3.685217 2.035942 2.223809 43 1 0 3.094479 -1.210496 3.240059 44 1 0 -2.900090 4.327756 -1.166239 45 1 0 5.136991 -1.019375 2.240771 46 1 0 3.056258 -0.054414 -1.394975 47 1 0 7.263708 -0.320089 1.221989 48 1 0 5.202771 0.640836 -2.436326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546376 4.266723 6.301646 0.000000 5 N 4.998357 3.466344 6.049069 2.944943 0.000000 6 N 2.562184 5.332406 8.686939 3.058259 4.819726 7 N 5.870422 4.594914 6.344749 2.787848 1.350814 8 N 7.094303 4.641355 5.845236 4.734812 2.188177 9 N 9.345414 12.815784 15.676610 9.420789 11.088951 10 C 3.816016 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593828 2.915784 6.358912 2.408902 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834308 2.983361 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254465 9.944075 4.298826 5.637189 19 C 6.553966 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558639 21 C 5.883521 3.513152 5.730089 4.167510 1.340834 22 C 1.712617 6.012923 10.143155 5.040674 5.809510 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622838 11.078321 5.079525 6.601728 25 C 7.016867 5.123133 6.190611 3.986862 2.087489 26 C 4.703081 8.725507 12.393798 6.453738 7.751401 27 C 4.966723 8.026128 10.984009 4.781718 6.661573 28 C 6.077430 9.993789 13.481185 7.369581 8.772074 29 C 6.285475 9.386930 12.191238 5.952848 7.821826 30 C 6.759675 10.293593 13.391769 7.157082 8.805824 31 C 8.184273 11.679888 14.638367 8.381199 10.045658 32 H 2.797567 2.362248 6.091843 3.311034 4.052556 33 H 3.242698 3.883172 7.410618 2.565365 2.075257 34 H 3.292170 2.292314 6.380720 3.357084 2.058581 35 H 4.400373 4.960447 6.932762 2.532556 5.180698 36 H 4.822502 3.921065 5.456992 3.124475 5.120377 37 H 3.893434 4.634318 7.088417 3.854441 5.911095 38 H 5.145693 4.566170 6.341147 0.976631 2.465989 39 H 6.426530 4.495174 4.501600 2.331556 3.834335 40 H 6.972104 2.577397 2.611474 5.841756 5.043396 41 H 8.346440 5.199761 2.600923 4.762112 5.370546 42 H 5.779740 3.089598 5.748977 4.832825 2.128672 43 H 2.449532 6.823885 11.105708 6.074007 6.612434 44 H 7.958803 6.123918 6.627220 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959590 8.008227 46 H 4.892909 7.391583 10.046694 3.844965 5.982954 47 H 6.781244 10.861352 14.483853 8.413117 9.690659 48 H 7.109332 9.854728 12.292004 6.109334 8.119436 6 7 8 9 10 6 N 0.000000 7 N 5.116455 0.000000 8 N 6.984076 2.255388 0.000000 9 N 7.602849 10.705978 12.821614 0.000000 10 C 3.190642 2.945206 4.382874 10.306604 0.000000 11 C 2.483552 4.439157 5.825465 10.024956 1.556565 12 C 3.570222 2.419505 3.596732 10.381910 1.549781 13 C 4.631074 3.311404 4.125338 11.732358 1.531776 14 C 3.005323 5.364985 6.865017 10.069377 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151339 4.295945 12.857713 2.570216 17 C 5.440478 3.593329 4.419217 12.084301 2.544848 18 C 1.375787 5.981906 7.792365 6.859243 4.381876 19 C 6.831904 5.041405 4.743083 14.145613 3.860762 20 C 6.782831 4.580413 4.854468 13.433751 3.839953 21 C 6.063997 2.199277 1.324018 12.357224 3.507058 22 C 2.314893 6.420799 7.942124 7.768190 4.752865 23 C 7.360572 5.196235 4.986543 14.383589 4.326882 24 C 2.448881 6.707921 8.676426 5.391770 5.483918 25 C 6.430257 1.323550 1.353589 11.829893 4.039279 26 C 3.734637 7.908861 9.797710 4.832220 6.781079 27 C 2.827767 6.493030 8.628886 4.832619 5.528882 28 C 4.870020 8.770233 10.740975 3.509772 7.875787 29 C 4.211874 7.512712 9.682296 3.509991 6.822349 30 C 5.063325 8.595708 10.690782 2.592111 7.896378 31 C 6.457771 9.730048 11.842491 1.163507 9.212542 32 H 3.327924 4.925528 5.933014 10.929877 2.141534 33 H 2.997253 2.717272 4.209218 9.414434 2.165401 34 H 4.020382 3.298785 3.917583 11.044493 2.202767 35 H 2.764017 5.292035 7.051111 9.268207 2.818813 36 H 4.039416 5.459982 6.747351 11.021148 2.763029 37 H 3.252506 6.374583 7.829924 10.138444 3.497048 38 H 3.751713 1.945941 4.034374 9.612834 1.929712 39 H 5.198541 3.498031 4.753667 11.357115 2.708862 40 H 7.576371 5.866063 5.271752 15.004228 4.724331 41 H 7.518578 5.170310 5.458682 13.820465 4.711520 42 H 6.401244 3.227051 2.154068 12.969432 3.907830 43 H 3.358744 7.255666 8.681535 7.738363 5.765994 44 H 7.142064 2.102564 2.149592 12.017298 4.873371 45 H 4.093723 8.330599 10.071019 5.636205 7.081807 46 H 2.451898 5.724737 7.913770 5.653692 4.736455 47 H 5.836863 9.731896 11.644286 3.490803 8.861385 48 H 4.845705 7.640689 9.859670 3.491152 7.146770 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486603 17 C 3.560170 3.635873 1.395881 3.610503 4.890128 18 C 3.665094 4.402295 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828860 20 C 4.740005 4.792659 2.440234 4.674396 6.151393 21 C 4.803384 2.523903 3.401640 5.991362 5.400271 22 C 3.912923 4.502694 6.153997 4.781122 2.437255 23 C 5.074036 5.063089 2.795241 5.183840 6.521675 24 C 4.924325 5.525320 6.981929 5.317972 3.577938 25 C 5.570149 3.465556 4.006141 6.469602 6.135780 26 C 6.153829 6.678339 8.287731 6.582865 4.722100 27 C 5.200113 5.759715 6.970145 5.365682 4.115423 28 C 7.343976 7.804680 9.381882 7.655479 5.970185 29 C 6.561699 7.031679 8.235482 6.632344 5.500951 30 C 7.521938 7.961447 9.361834 7.679697 6.298334 31 C 8.895118 9.284031 10.655562 8.982820 7.708571 32 H 1.094815 2.806988 2.638077 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187429 2.617635 34 H 2.745131 1.088800 2.861437 4.219294 3.075425 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744759 3.881854 2.131042 3.612735 4.906706 40 H 5.162142 5.049916 3.426957 5.638161 6.479280 41 H 5.623025 5.705319 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710857 6.238002 5.567082 43 H 4.949705 5.363112 7.152788 5.830725 3.498244 44 H 6.419515 4.448302 4.798233 7.183157 6.978521 45 H 6.339618 6.865934 8.569697 6.883066 4.849200 46 H 4.546119 5.144397 6.109934 4.615843 3.708373 47 H 8.285437 8.716949 10.374165 8.627453 6.868298 48 H 7.026926 7.458916 8.474984 6.967836 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091326 6.838665 4.145970 4.710832 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880108 7.709289 1.467750 9.231652 9.085136 25 C 4.601332 4.081835 7.278773 5.196784 4.729743 26 C 9.105953 9.076188 2.508231 10.472751 10.449033 27 C 8.052234 7.459990 2.478453 9.349487 8.834832 28 C 10.292113 10.056601 3.777495 11.648710 11.439536 29 C 9.368422 8.618614 3.758438 10.645434 9.979155 30 C 10.413037 9.855471 4.267172 11.730559 11.230191 31 C 11.752579 11.064297 5.695750 13.053187 12.426114 32 H 2.755115 3.855748 4.315420 3.988777 4.828916 33 H 4.123288 4.468835 3.610865 5.446873 5.718829 34 H 2.909498 4.161984 4.710945 4.189727 5.156944 35 H 4.552298 3.809449 4.074756 5.574063 4.968753 36 H 3.364302 2.985235 5.339775 4.150916 3.836320 37 H 4.554215 4.615819 4.323922 5.523069 5.571902 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346040 4.591598 7.107799 3.979083 5.090559 43 H 7.566528 8.278669 2.219612 8.921002 9.547904 44 H 5.482120 4.606836 7.994560 5.956904 5.141087 45 H 9.245342 9.484002 2.740935 10.617536 10.833427 46 H 7.273121 6.486980 2.665757 8.524228 7.850025 47 H 11.233637 11.093885 4.655402 12.600034 12.476174 48 H 9.695577 8.687910 4.628098 10.914059 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711854 8.834452 0.000000 24 C 7.857966 2.536434 9.744890 0.000000 25 C 2.089669 7.649405 5.229554 7.998865 0.000000 26 C 8.954562 3.030226 11.058678 1.403574 9.168596 27 C 7.979870 3.768088 9.669162 1.403586 7.765901 28 C 10.001083 4.411828 12.147705 2.425106 10.003211 29 C 9.135387 4.951217 10.891643 2.425923 8.729916 30 C 10.085462 5.212709 12.075198 2.799660 9.806387 31 C 11.320557 6.617612 13.334543 4.228264 10.891914 32 H 4.797421 4.233919 4.856197 5.688926 5.924342 33 H 3.247620 3.774725 6.101611 4.628445 3.889821 34 H 2.645931 4.495240 5.140690 5.978577 4.132535 35 H 6.304369 4.871092 5.720382 4.863588 6.451911 36 H 5.961843 5.803235 4.323597 6.375072 6.415182 37 H 6.875978 4.698008 5.949081 5.370852 7.496778 38 H 3.671569 5.579656 5.076559 5.535328 3.129969 39 H 4.555884 7.206181 3.375134 7.309501 4.105546 40 H 4.635718 8.529863 2.164046 9.964695 5.930754 41 H 5.521430 9.389660 2.146654 9.745891 5.205946 42 H 1.080770 6.920719 4.803135 8.245191 3.149570 43 H 7.583069 1.081193 9.807265 2.945892 8.443048 44 H 3.134987 8.478664 5.778034 8.577884 1.081206 45 H 9.134305 2.739030 11.322259 2.164496 9.572865 46 H 7.321330 4.028633 8.747737 2.148060 6.998081 47 H 10.884311 5.077074 13.148074 3.409862 10.945895 48 H 9.437187 5.892752 11.026531 3.411013 8.802676 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729720 4.906820 6.823015 6.145872 7.004509 34 H 7.021979 6.424213 8.241445 7.736921 8.559470 35 H 6.187007 4.660382 7.124843 5.840970 6.979128 36 H 7.660841 6.339968 8.715110 7.573931 8.679934 37 H 6.510596 5.574438 7.607195 6.818718 7.744313 38 H 6.873960 5.161499 7.720612 6.237220 7.446366 39 H 8.703651 6.880745 9.574873 7.945432 9.240758 40 H 11.149293 10.189573 12.374648 11.513557 12.544638 41 H 11.132857 9.363529 12.047622 10.425976 11.728989 42 H 9.277111 8.527612 10.405629 9.741127 10.619166 43 H 2.927944 4.311011 4.259807 5.312156 5.292818 44 H 9.750279 8.194549 10.476593 9.040021 10.153765 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319212 3.301864 0.000000 34 H 9.922315 2.578391 1.778530 0.000000 35 H 8.218446 3.061681 4.287980 4.726968 0.000000 36 H 9.954854 2.501472 4.742707 4.520643 1.775697 37 H 9.050268 2.484131 4.905699 4.855743 1.774315 38 H 8.611366 4.033207 2.565756 3.473827 3.486038 39 H 10.380497 4.308763 4.507652 4.621860 3.489769 40 H 13.894252 4.521067 6.126064 4.663046 6.454470 41 H 12.859135 5.806984 6.570256 6.160507 5.525866 42 H 11.902122 4.726165 3.641577 2.544433 6.711300 43 H 6.626895 5.172554 4.590388 5.260761 5.933798 44 H 11.144921 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842921 5.942467 7.045512 6.646699 46 H 4.597876 5.562335 4.407868 5.911600 3.817230 47 H 2.673531 8.957461 7.718432 9.087709 8.140904 48 H 2.673379 8.041145 6.632003 8.262848 6.066108 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821387 0.000000 39 H 3.131081 4.670172 2.395802 0.000000 40 H 4.963706 6.182551 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732643 2.501317 4.303077 42 H 6.195774 7.015665 4.496994 5.225833 4.232026 43 H 6.849300 5.675192 6.556657 8.260938 9.374996 44 H 7.091291 8.242619 3.648785 4.462433 6.722092 45 H 7.969832 6.712261 7.409255 9.222950 11.206606 46 H 5.513208 4.975110 4.239891 5.852982 9.414999 47 H 9.700048 8.515762 8.756404 10.637365 13.289673 48 H 7.821437 7.238467 6.321597 7.909406 11.838719 41 42 43 44 45 41 H 0.000000 42 H 5.990825 0.000000 43 H 10.432557 7.585276 0.000000 44 H 5.411247 4.166685 9.274835 0.000000 45 H 11.589521 9.336306 2.281876 10.236904 0.000000 46 H 8.334113 7.931752 4.777188 7.398231 4.298749 47 H 13.104846 11.244265 4.716768 11.428425 2.459643 48 H 10.351438 10.132104 6.331956 8.992378 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051619422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508970585 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3355. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1632 979. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001128 -0.000001693 -0.000001420 2 9 0.000000786 -0.000001146 0.000000931 3 9 -0.000000676 0.000000888 0.000002585 4 8 -0.000000555 0.000000764 0.000000499 5 7 0.000000399 -0.000000641 0.000002353 6 7 0.000000171 -0.000000137 -0.000001278 7 7 -0.000000156 0.000000182 0.000002516 8 7 0.000000365 -0.000000409 0.000003838 9 7 -0.000000759 0.000001176 -0.000003268 10 6 0.000000010 -0.000000026 0.000000591 11 6 0.000000123 -0.000000124 -0.000000513 12 6 0.000000490 -0.000000696 0.000001142 13 6 -0.000000218 0.000000283 0.000001075 14 6 -0.000000362 0.000000524 -0.000001251 15 6 0.000000467 -0.000000645 -0.000001084 16 6 0.000000217 -0.000000364 0.000001374 17 6 -0.000000802 0.000001094 0.000001436 18 6 0.000000400 -0.000000709 -0.000001897 19 6 0.000000137 -0.000000143 0.000001835 20 6 -0.000000960 0.000001324 0.000001929 21 6 0.000000608 -0.000000823 0.000003022 22 6 0.000001169 -0.000001547 -0.000001829 23 6 -0.000000490 0.000000717 0.000002033 24 6 0.000000259 -0.000000295 -0.000002109 25 6 -0.000000361 0.000000294 0.000003709 26 6 0.000000622 -0.000000776 -0.000002712 27 6 -0.000000359 0.000000567 -0.000001869 28 6 0.000000314 -0.000000401 -0.000003013 29 6 -0.000000584 0.000000922 -0.000002089 30 6 -0.000000312 0.000000458 -0.000002723 31 6 -0.000000664 0.000000787 -0.000002967 32 1 0.000000502 -0.000000703 -0.000000591 33 1 0.000000535 -0.000000764 0.000000864 34 1 0.000000902 -0.000001329 0.000001077 35 1 -0.000000717 0.000001044 -0.000001287 36 1 -0.000000578 0.000000828 -0.000000876 37 1 -0.000000230 0.000000356 -0.000002024 38 1 -0.000000554 0.000000793 0.000001270 39 1 -0.000001115 0.000001576 0.000001293 40 1 0.000000421 -0.000000637 0.000001915 41 1 -0.000001413 0.000001971 0.000002195 42 1 0.000000994 -0.000001466 0.000003013 43 1 0.000001494 -0.000002059 -0.000002134 44 1 -0.000000513 0.000000688 0.000004109 45 1 0.000001016 -0.000001430 -0.000002939 46 1 -0.000000613 0.000000900 -0.000001367 47 1 0.000000554 -0.000000759 -0.000003469 48 1 -0.000001092 0.000001583 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= -9.09D-13 DEPred=-5.11D-12 R= 1.78D-01 Trust test= 1.78D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00249 0.00341 0.00379 0.00624 Eigenvalues --- 0.00689 0.01020 0.01237 0.01461 0.01537 Eigenvalues --- 0.01825 0.01885 0.01926 0.02052 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02175 0.02179 Eigenvalues --- 0.02186 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02271 0.02460 Eigenvalues --- 0.02496 0.02511 0.02793 0.03504 0.04034 Eigenvalues --- 0.04892 0.05064 0.05324 0.05622 0.05646 Eigenvalues --- 0.05681 0.05887 0.06253 0.06691 0.06806 Eigenvalues --- 0.07870 0.08409 0.08492 0.09176 0.12653 Eigenvalues --- 0.13904 0.14907 0.15575 0.15952 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16020 Eigenvalues --- 0.16071 0.16119 0.16219 0.16360 0.17167 Eigenvalues --- 0.17660 0.19971 0.20618 0.21819 0.22031 Eigenvalues --- 0.22560 0.22761 0.23086 0.23915 0.24097 Eigenvalues --- 0.24414 0.24637 0.24923 0.25008 0.25045 Eigenvalues --- 0.25316 0.25578 0.25855 0.26566 0.27342 Eigenvalues --- 0.28172 0.28747 0.30418 0.31550 0.32105 Eigenvalues --- 0.32820 0.33720 0.34244 0.34448 0.34453 Eigenvalues --- 0.34533 0.34625 0.34894 0.35098 0.35340 Eigenvalues --- 0.35362 0.35427 0.35469 0.35520 0.35565 Eigenvalues --- 0.35568 0.35901 0.36023 0.36102 0.36438 Eigenvalues --- 0.36945 0.41229 0.41951 0.42319 0.42700 Eigenvalues --- 0.43151 0.44704 0.44957 0.45568 0.46143 Eigenvalues --- 0.46555 0.46795 0.47284 0.47464 0.47680 Eigenvalues --- 0.48566 0.49220 0.49689 0.49989 0.52304 Eigenvalues --- 0.52856 0.53756 0.55177 0.56365 0.60964 Eigenvalues --- 0.63387 0.67135 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.44890471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14336899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004864 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.268604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634618 2.626969 2 9 0 -3.562396 -1.014988 1.752427 3 9 0 -6.953970 -0.905604 -1.479305 4 8 0 -0.769888 0.274407 -1.204647 5 7 0 -2.137333 1.986085 0.763331 6 7 0 1.555953 -1.069002 0.257763 7 7 0 -1.854306 2.696411 -0.350236 8 7 0 -3.725075 3.486011 0.631360 9 7 0 8.612465 0.930601 -1.744876 10 6 0 -1.497532 -0.216584 -0.102436 11 6 0 -0.873336 -1.583196 0.304559 12 6 0 -1.380400 0.793582 1.067036 13 6 0 -2.971692 -0.418615 -0.466269 14 6 0 -0.802357 -2.536718 -0.889496 15 6 0 0.488936 -1.406945 0.914056 16 6 0 -3.934269 -0.801754 0.468438 17 6 0 -3.417889 -0.209614 -1.772297 18 6 0 2.655409 -0.964874 1.078218 19 6 0 -5.274558 -0.972006 0.160040 20 6 0 -4.752582 -0.369370 -2.133826 21 6 0 -3.259328 2.458873 1.324968 22 6 0 2.411234 -1.234818 2.402462 23 6 0 -5.660633 -0.748164 -1.155013 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835225 3.584358 -0.383874 26 6 0 5.139125 -0.645866 1.221775 27 6 0 3.981900 -0.108023 -0.832007 28 6 0 6.341861 -0.258907 0.652607 29 6 0 5.179287 0.280098 -1.412955 30 6 0 6.366924 0.207656 -0.670662 31 6 0 7.604537 0.605936 -1.262775 32 1 0 -1.531699 -2.009327 1.068491 33 1 0 -0.329670 1.063310 1.196384 34 1 0 -1.763204 0.383649 2.000257 35 1 0 -0.133377 -2.135635 -1.652287 36 1 0 -1.793947 -2.674874 -1.328516 37 1 0 -0.424960 -3.511929 -0.571089 38 1 0 -0.984555 1.224235 -1.279162 39 1 0 -2.686344 0.080422 -2.518310 40 1 0 -5.988808 -1.266199 0.920327 41 1 0 -5.089224 -0.205177 -3.151706 42 1 0 -3.685176 2.035981 2.223789 43 1 0 3.094479 -1.210524 3.240057 44 1 0 -2.900048 4.327744 -1.166294 45 1 0 5.137000 -1.019507 2.240728 46 1 0 3.056229 -0.054286 -1.394926 47 1 0 7.263714 -0.320185 1.221959 48 1 0 5.202736 0.641000 -2.436264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998376 3.466346 6.049072 2.944942 0.000000 6 N 2.562184 5.332395 8.686938 3.058256 4.819701 7 N 5.870443 4.594915 6.344753 2.787846 1.350815 8 N 7.094321 4.641362 5.845251 4.734813 2.188177 9 N 9.345411 12.815759 15.676609 9.420774 11.088882 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373022 2.395640 3.814174 12 C 3.593846 2.915784 6.358912 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112571 6.391459 2.828921 4.996973 15 C 1.749285 4.155693 7.834307 2.983367 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232852 3.618451 3.615815 2.751075 3.590310 18 C 2.536819 6.254452 9.944073 4.298830 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358401 4.140009 4.558642 21 C 5.883538 3.513159 5.730099 4.167512 1.340834 22 C 1.712618 6.012913 10.143152 5.040687 5.809512 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622822 11.078319 5.079522 6.601693 25 C 7.016887 5.123138 6.190621 3.986862 2.087489 26 C 4.703081 8.725498 12.393799 6.453747 7.751398 27 C 4.966720 8.026100 10.984005 4.781694 6.661486 28 C 6.077430 9.993777 13.481186 7.369585 8.772056 29 C 6.285472 9.386901 12.191235 5.952823 7.821735 30 C 6.759673 10.293571 13.391768 7.157072 8.805767 31 C 8.184271 11.679864 14.638366 8.381186 10.045593 32 H 2.797564 2.362247 6.091838 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565367 2.075257 34 H 3.292183 2.292312 6.380719 3.357084 2.058581 35 H 4.400364 4.960454 6.932776 2.532554 5.180697 36 H 4.822494 3.921077 5.457004 3.124468 5.120379 37 H 3.893417 4.634322 7.088423 3.854440 5.911095 38 H 5.145711 4.566171 6.341150 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834337 40 H 6.972097 2.577397 2.611475 5.841756 5.043398 41 H 8.346443 5.199761 2.600923 4.762111 5.370549 42 H 5.779754 3.089607 5.748987 4.832828 2.128672 43 H 2.449533 6.823874 11.105705 6.074021 6.612438 44 H 7.958824 6.123922 6.627231 4.579148 3.128667 45 H 4.435731 8.713091 12.650817 6.959608 8.008259 46 H 4.892906 7.391547 10.046688 3.844920 5.982831 47 H 6.781244 10.861344 14.483855 8.413127 9.690660 48 H 7.109329 9.854693 12.292000 6.109297 8.119315 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602850 10.705905 12.821525 0.000000 10 C 3.190632 2.945205 4.382877 10.306584 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570198 2.419505 3.596732 10.381858 1.549781 13 C 4.631069 3.311406 4.125346 11.732345 1.531776 14 C 3.005332 5.364983 6.865023 10.069401 2.546714 15 C 1.297479 4.891498 6.463654 8.861477 2.529085 16 C 5.500759 4.151341 4.295955 12.857696 2.570216 17 C 5.440478 3.593331 4.419227 12.084298 2.544848 18 C 1.375787 5.981891 7.792344 6.859242 4.381872 19 C 6.831899 5.041408 4.743096 14.145601 3.860762 20 C 6.782832 4.580416 4.854481 13.433752 3.839953 21 C 6.063972 2.199276 1.324018 12.357144 3.507061 22 C 2.314894 6.420806 7.942123 7.768186 4.752870 23 C 7.360570 5.196238 4.986557 14.383585 4.326882 24 C 2.448881 6.707888 8.676386 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829808 4.039281 26 C 3.734633 7.908863 9.797705 4.832220 6.781079 27 C 2.827772 6.492938 8.628787 4.832619 5.528854 28 C 4.870017 8.770220 10.740952 3.509771 7.875783 29 C 4.211878 7.512614 9.682188 3.509991 6.822321 30 C 5.063326 8.595650 10.690711 2.592111 7.896361 31 C 6.457772 9.729980 11.842410 1.163507 9.212523 32 H 3.327925 4.925529 5.933019 10.929880 2.141533 33 H 2.997222 2.717272 4.209216 9.414372 2.165401 34 H 4.020359 3.298785 3.917584 11.044441 2.202766 35 H 2.764025 5.292032 7.051116 9.268232 2.818814 36 H 4.039423 5.459980 6.747361 11.021171 2.763028 37 H 3.252523 6.374582 7.829929 10.138486 3.497047 38 H 3.751701 1.945938 4.034374 9.612799 1.929712 39 H 5.198543 3.498033 4.753675 11.357116 2.708862 40 H 7.576365 5.866065 5.271764 15.004213 4.724331 41 H 7.518580 5.170313 5.458695 13.820472 4.711520 42 H 6.401220 3.227051 2.154068 12.969354 3.907834 43 H 3.358744 7.255675 8.681535 7.738355 5.765999 44 H 7.142042 2.102564 2.149591 12.017209 4.873373 45 H 4.093714 8.330637 10.071054 5.636206 7.081817 46 H 2.451909 5.724601 7.913634 5.653692 4.736413 47 H 5.836860 9.731903 11.644286 3.490803 8.861387 48 H 4.845711 7.640555 9.859524 3.491151 7.146733 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486599 17 C 3.560170 3.635873 1.395881 3.610507 4.890130 18 C 3.665094 4.402277 5.860725 4.277702 2.217202 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740005 4.792660 2.440234 4.674402 6.151394 21 C 4.803386 2.523904 3.401647 5.991368 5.400266 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924325 5.525291 6.981923 5.317983 3.577937 25 C 5.570150 3.465557 4.006146 6.469604 6.135778 26 C 6.153825 6.678336 8.287731 6.582856 4.722096 27 C 5.200118 5.759645 6.970127 5.365722 4.115426 28 C 7.343973 7.804665 9.381879 7.655478 5.970183 29 C 6.561704 7.031608 8.235465 6.632384 5.500953 30 C 7.521939 7.961403 9.361824 7.679717 6.298334 31 C 8.895120 9.283982 10.655550 8.982843 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617629 34 H 2.745130 1.088800 2.861436 4.219294 3.075418 35 H 2.163787 4.186896 3.522901 1.090987 2.739412 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418016 2.703418 3.785472 3.728872 39 H 3.744758 3.881855 2.131041 3.612736 4.906709 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623025 5.705320 3.426524 5.378746 7.006463 42 H 4.968736 2.862451 3.710864 6.238010 5.567078 43 H 4.949706 5.363115 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798239 7.183159 6.978519 45 H 6.339609 6.865956 8.569702 6.883037 4.849193 46 H 4.546129 5.144299 6.109907 4.615908 3.708379 47 H 8.285433 8.716948 10.374167 8.627442 6.868295 48 H 7.026935 7.458825 8.474960 6.967892 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438150 4.091334 6.838643 4.145979 4.710841 22 C 6.647812 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601338 4.081843 7.278756 5.196792 4.729752 26 C 9.105949 9.076193 2.508231 10.472748 10.449037 27 C 8.052214 7.459982 2.478453 9.349472 8.834829 28 C 10.292106 10.056605 3.777494 11.648705 11.439540 29 C 9.368402 8.618606 3.758438 10.645419 9.979152 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752563 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855743 4.315420 3.988773 4.828911 33 H 4.123287 4.468836 3.610843 5.446873 5.718830 34 H 2.909496 4.161983 4.710925 4.189726 5.156942 35 H 4.552307 3.809459 4.074759 5.574074 4.968765 36 H 3.364314 2.985237 5.339779 4.150929 3.836326 37 H 4.554219 4.615821 4.323931 5.523075 5.571905 38 H 3.982405 2.867092 4.857857 5.029802 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346049 4.591606 7.107776 3.979093 5.090568 43 H 7.566523 8.278674 2.219611 8.920996 9.547907 44 H 5.482126 4.606844 7.994544 5.956913 5.141097 45 H 9.245343 9.484009 2.740933 10.617536 10.833432 46 H 7.273094 6.486966 2.665758 8.524209 7.850017 47 H 11.233634 11.093892 4.655401 12.600032 12.476180 48 H 9.695551 8.687898 4.628097 10.914040 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857927 2.536433 9.744887 0.000000 25 C 2.089669 7.649409 5.229563 7.998829 0.000000 26 C 8.954555 3.030228 11.058678 1.403573 9.168597 27 C 7.979779 3.768084 9.669154 1.403586 7.765803 28 C 10.001061 4.411828 12.147704 2.425106 10.003194 29 C 9.135289 4.951212 10.891635 2.425923 8.729808 30 C 10.085397 5.212706 12.075194 2.799659 9.806320 31 C 11.320483 6.617608 13.334539 4.228263 10.891836 32 H 4.797426 4.233918 4.856192 5.688927 5.924344 33 H 3.247618 3.774728 6.101612 4.628407 3.889821 34 H 2.645932 4.495235 5.140688 5.978546 4.132535 35 H 6.304373 4.871089 5.720395 4.863598 6.451913 36 H 5.961852 5.803233 4.323607 6.375081 6.415185 37 H 6.875983 4.698004 5.949087 5.370872 7.496780 38 H 3.671569 5.579667 5.076561 5.535313 3.129969 39 H 4.555889 7.206189 3.375134 7.309504 4.105552 40 H 4.635727 8.529855 2.164046 9.964685 5.930762 41 H 5.521439 9.389665 2.146654 9.745895 5.205956 42 H 1.080770 6.920713 4.803144 8.245151 3.149570 43 H 7.583067 1.081193 9.807263 2.945889 8.443054 44 H 3.134987 8.478670 5.778044 8.577848 1.081206 45 H 9.134335 2.739036 11.322260 2.164496 9.572904 46 H 7.321205 4.028627 8.747726 2.148060 6.997941 47 H 10.884309 5.077076 13.148076 3.409861 10.945900 48 H 9.437057 5.892746 11.026521 3.411013 8.802527 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810464 6.134054 8.076501 7.512414 8.386173 33 H 5.729716 4.906733 6.822996 6.145786 7.004454 34 H 7.021972 6.424148 8.241427 7.736855 8.559425 35 H 6.186996 4.660426 7.124840 5.841014 6.979148 36 H 7.660832 6.340004 8.715108 7.573967 8.679952 37 H 6.510585 5.574501 7.607197 6.818782 7.744347 38 H 6.873967 5.161446 7.720609 6.237166 7.446338 39 H 8.703660 6.880741 9.574881 7.945428 9.240760 40 H 11.149286 10.189557 12.374640 11.513539 12.544625 41 H 11.132864 9.363531 12.047629 10.425980 11.728995 42 H 9.277103 8.527526 10.405604 9.741034 10.619102 43 H 2.927948 4.311001 4.259807 5.312146 5.292811 44 H 9.750281 8.194448 10.476577 9.039908 10.153696 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319152 3.301867 0.000000 34 H 9.922266 2.578394 1.778530 0.000000 35 H 8.218469 3.061681 4.287972 4.726965 0.000000 36 H 9.954875 2.501473 4.742704 4.520646 1.775697 37 H 9.050307 2.484130 4.905695 4.855743 1.774315 38 H 8.611333 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308758 4.507653 4.621859 3.489777 40 H 13.894238 4.521064 6.126064 4.663044 6.454482 41 H 12.859141 5.806978 6.570258 6.160506 5.525879 42 H 11.902049 4.726171 3.641575 2.544434 6.711306 43 H 6.626888 5.172553 4.590394 5.260758 5.933794 44 H 11.144840 6.857486 4.779710 5.184144 7.047406 45 H 4.583158 6.842911 5.942497 7.045530 6.646667 46 H 4.597876 5.562345 4.407745 5.911513 3.817307 47 H 2.673531 8.957457 7.718432 9.087705 8.140891 48 H 2.673378 8.041154 6.631893 8.262764 6.066170 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821385 0.000000 39 H 3.131076 4.670172 2.395805 0.000000 40 H 4.963721 6.182558 6.006877 4.954179 0.000000 41 H 4.503585 6.272921 4.732646 2.501317 4.303077 42 H 6.195787 7.015672 4.496994 5.225838 4.232036 43 H 6.849298 5.675187 6.556669 8.260947 9.374986 44 H 7.091293 8.242621 3.648784 4.462440 6.722100 45 H 7.969804 6.712219 7.409281 9.222961 11.206602 46 H 5.513265 4.975206 4.239805 5.852971 9.414979 47 H 9.700036 8.515748 8.756413 10.637375 13.289668 48 H 7.821490 7.238554 6.321520 7.909397 11.838698 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411259 4.166685 9.274842 0.000000 45 H 11.589527 9.336332 2.281894 10.236945 0.000000 46 H 8.334113 7.931636 4.777176 7.398087 4.298749 47 H 13.104855 11.244259 4.716772 11.428432 2.459645 48 H 10.351440 10.131982 6.331943 8.992220 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058693245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516044539 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001310 -0.000001684 -0.000001245 2 9 0.000000838 -0.000001175 0.000001101 3 9 -0.000000535 0.000000905 0.000002608 4 8 -0.000000513 0.000000710 0.000000717 5 7 0.000000136 -0.000000474 0.000002469 6 7 0.000000109 -0.000000179 -0.000001499 7 7 0.000000031 0.000000177 0.000002533 8 7 0.000000260 -0.000000746 0.000004275 9 7 -0.000000774 0.000001147 -0.000003277 10 6 -0.000000066 0.000000120 0.000000411 11 6 0.000000034 -0.000000295 -0.000000694 12 6 0.000000458 -0.000000675 0.000001171 13 6 -0.000000276 0.000000229 0.000001152 14 6 -0.000000385 0.000000559 -0.000001301 15 6 0.000000473 -0.000000550 -0.000001086 16 6 0.000000149 -0.000000272 0.000000934 17 6 -0.000000695 0.000001090 0.000001570 18 6 0.000000368 -0.000000718 -0.000001741 19 6 0.000000286 -0.000000154 0.000001932 20 6 -0.000000845 0.000001357 0.000001910 21 6 0.000000500 -0.000000765 0.000002963 22 6 0.000001046 -0.000001556 -0.000001750 23 6 -0.000000770 0.000000643 0.000002094 24 6 0.000000363 -0.000000309 -0.000002043 25 6 -0.000000192 0.000000317 0.000003460 26 6 0.000000636 -0.000000741 -0.000002618 27 6 -0.000000346 0.000000561 -0.000002055 28 6 0.000000301 -0.000000370 -0.000003024 29 6 -0.000000534 0.000000907 -0.000002109 30 6 -0.000000234 0.000000487 -0.000002794 31 6 -0.000000711 0.000000775 -0.000002901 32 1 0.000000549 -0.000000729 -0.000000577 33 1 0.000000571 -0.000000803 0.000000861 34 1 0.000000940 -0.000001267 0.000001046 35 1 -0.000000730 0.000001030 -0.000001264 36 1 -0.000000539 0.000000840 -0.000000846 37 1 -0.000000232 0.000000359 -0.000002013 38 1 -0.000000612 0.000000790 0.000001219 39 1 -0.000001152 0.000001589 0.000001285 40 1 0.000000401 -0.000000641 0.000001882 41 1 -0.000001439 0.000001982 0.000002149 42 1 0.000001095 -0.000001406 0.000002857 43 1 0.000001439 -0.000002099 -0.000002158 44 1 -0.000000526 0.000000743 0.000004070 45 1 0.000001021 -0.000001371 -0.000002966 46 1 -0.000000649 0.000000863 -0.000001365 47 1 0.000000544 -0.000000740 -0.000003443 48 1 -0.000001104 0.000001539 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000062 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= 7.87D-11 DEPred=-1.27D-11 R=-6.20D+00 Trust test=-6.20D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00071 0.00222 0.00362 0.00421 0.00637 Eigenvalues --- 0.00688 0.01033 0.01280 0.01450 0.01538 Eigenvalues --- 0.01826 0.01893 0.01925 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02167 0.02173 0.02180 Eigenvalues --- 0.02187 0.02197 0.02207 0.02222 0.02226 Eigenvalues --- 0.02244 0.02250 0.02258 0.02272 0.02474 Eigenvalues --- 0.02498 0.02511 0.02792 0.03496 0.04071 Eigenvalues --- 0.04902 0.05135 0.05369 0.05627 0.05651 Eigenvalues --- 0.05680 0.05882 0.06265 0.06702 0.06809 Eigenvalues --- 0.07879 0.08419 0.08526 0.09189 0.12710 Eigenvalues --- 0.14401 0.14934 0.15668 0.15958 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16026 Eigenvalues --- 0.16071 0.16123 0.16260 0.16359 0.17192 Eigenvalues --- 0.17718 0.20055 0.20622 0.21939 0.22039 Eigenvalues --- 0.22603 0.22789 0.23208 0.23943 0.24113 Eigenvalues --- 0.24557 0.24662 0.24927 0.25005 0.25070 Eigenvalues --- 0.25326 0.25591 0.25882 0.26620 0.27315 Eigenvalues --- 0.28141 0.28764 0.30498 0.31604 0.32246 Eigenvalues --- 0.32851 0.33743 0.34249 0.34452 0.34464 Eigenvalues --- 0.34587 0.34642 0.34894 0.35202 0.35341 Eigenvalues --- 0.35359 0.35441 0.35480 0.35525 0.35571 Eigenvalues --- 0.35616 0.35900 0.36031 0.36228 0.36488 Eigenvalues --- 0.37006 0.41320 0.41995 0.42355 0.42948 Eigenvalues --- 0.43177 0.44755 0.45063 0.45722 0.46233 Eigenvalues --- 0.46555 0.46987 0.47359 0.47515 0.47760 Eigenvalues --- 0.48772 0.49440 0.49687 0.50616 0.52317 Eigenvalues --- 0.53164 0.53919 0.55582 0.56386 0.61050 Eigenvalues --- 0.63459 0.67298 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.39746464D-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: 0.30489 0.69511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003316 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 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0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.626403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634601 2.626968 2 9 0 -3.562400 -1.015002 1.752418 3 9 0 -6.953962 -0.905609 -1.479326 4 8 0 -0.769886 0.274428 -1.204634 5 7 0 -2.137349 1.986083 0.763353 6 7 0 1.555958 -1.068998 0.257761 7 7 0 -1.854323 2.696420 -0.350208 8 7 0 -3.725101 3.485999 0.631387 9 7 0 8.612478 0.930557 -1.744893 10 6 0 -1.497533 -0.216575 -0.102431 11 6 0 -0.873332 -1.583188 0.304555 12 6 0 -1.380410 0.793583 1.067050 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802349 -2.536701 -0.889507 15 6 0 0.488939 -1.406936 0.914053 16 6 0 -3.934270 -0.801760 0.468430 17 6 0 -3.417884 -0.209600 -1.772299 18 6 0 2.655412 -0.964866 1.078216 19 6 0 -5.274556 -0.972016 0.160026 20 6 0 -4.752575 -0.369359 -2.133834 21 6 0 -3.259349 2.458859 1.324988 22 6 0 2.411235 -1.234804 2.402462 23 6 0 -5.660628 -0.748165 -1.155027 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835249 3.584360 -0.383843 26 6 0 5.139123 -0.645818 1.221789 27 6 0 3.981914 -0.108081 -0.832030 28 6 0 6.341861 -0.258870 0.652618 29 6 0 5.179304 0.280029 -1.412981 30 6 0 6.366933 0.207634 -0.670672 31 6 0 7.604548 0.605902 -1.262789 32 1 0 -1.531694 -2.009326 1.068483 33 1 0 -0.329682 1.063315 1.196403 34 1 0 -1.763214 0.383640 2.000267 35 1 0 -0.133371 -2.135610 -1.652295 36 1 0 -1.793939 -2.674858 -1.328528 37 1 0 -0.424949 -3.511912 -0.571106 38 1 0 -0.984560 1.224255 -1.279145 39 1 0 -2.686337 0.080445 -2.518307 40 1 0 -5.988809 -1.266218 0.920307 41 1 0 -5.089213 -0.205160 -3.151713 42 1 0 -3.685197 2.035957 2.223805 43 1 0 3.094478 -1.210511 3.240057 44 1 0 -2.900074 4.327752 -1.166258 45 1 0 5.136992 -1.019411 2.240760 46 1 0 3.056249 -0.054379 -1.394961 47 1 0 7.263707 -0.320110 1.221983 48 1 0 5.202760 0.640885 -2.436306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546383 4.266723 6.301646 0.000000 5 N 4.998364 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686939 3.058258 4.819715 7 N 5.870431 4.594913 6.344749 2.787847 1.350815 8 N 7.094310 4.641356 5.845243 4.734813 2.188177 9 N 9.345413 12.815773 15.676610 9.420783 11.088923 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593835 2.915783 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391455 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254459 9.944074 4.298828 5.637180 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883527 3.513154 5.730095 4.167512 1.340834 22 C 1.712617 6.012918 10.143153 5.040680 5.809510 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078321 5.079524 6.601713 25 C 7.016875 5.123133 6.190614 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453741 7.751394 27 C 4.966723 8.026118 10.984009 4.781711 6.661543 28 C 6.077430 9.993782 13.481185 7.369582 8.772062 29 C 6.285474 9.386919 12.191238 5.952840 7.821794 30 C 6.759674 10.293584 13.391769 7.157078 8.805800 31 C 8.184273 11.679878 14.638366 8.381194 10.045631 32 H 2.797566 2.362248 6.091840 3.311034 4.052557 33 H 3.242708 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292313 6.380720 3.357084 2.058581 35 H 4.400369 4.960451 6.932769 2.532555 5.180698 36 H 4.822499 3.921072 5.456998 3.124471 5.120377 37 H 3.893428 4.634320 7.088419 3.854440 5.911095 38 H 5.145701 4.566170 6.341148 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779744 3.089601 5.748984 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074013 6.612435 44 H 7.958812 6.123917 6.627223 4.579149 3.128667 45 H 4.435731 8.713089 12.650817 6.959595 8.008231 46 H 4.892908 7.391571 10.046693 3.844951 5.982914 47 H 6.781244 10.861347 14.483854 8.413119 9.690652 48 H 7.109331 9.854716 12.292004 6.109322 8.119395 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984066 2.255388 0.000000 9 N 7.602850 10.705949 12.821577 0.000000 10 C 3.190638 2.945205 4.382876 10.306596 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570212 2.419505 3.596732 10.381888 1.549781 13 C 4.631072 3.311403 4.125342 11.732353 1.531776 14 C 3.005326 5.364983 6.865020 10.069386 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151338 4.295949 12.857706 2.570216 17 C 5.440478 3.593329 4.419223 12.084300 2.544848 18 C 1.375787 5.981900 7.792356 6.859242 4.381874 19 C 6.831902 5.041404 4.743088 14.145608 3.860762 20 C 6.782831 4.580413 4.854475 13.433752 3.839953 21 C 6.063986 2.199277 1.324018 12.357191 3.507060 22 C 2.314894 6.420802 7.942122 7.768189 4.752867 23 C 7.360571 5.196235 4.986550 14.383588 4.326882 24 C 2.448881 6.707908 8.676409 5.391770 5.483914 25 C 6.430248 1.323550 1.353589 11.829859 4.039280 26 C 3.734636 7.908857 9.797702 4.832220 6.781078 27 C 2.827768 6.493000 8.628852 4.832619 5.528872 28 C 4.870019 8.770224 10.740960 3.509771 7.875784 29 C 4.211875 7.512679 9.682258 3.509991 6.822339 30 C 5.063325 8.595685 10.690753 2.592111 7.896371 31 C 6.457771 9.730021 11.842458 1.163507 9.212534 32 H 3.327924 4.925528 5.933016 10.929878 2.141533 33 H 2.997239 2.717272 4.209217 9.414408 2.165401 34 H 4.020371 3.298785 3.917583 11.044470 2.202767 35 H 2.764020 5.292034 7.051114 9.268216 2.818814 36 H 4.039419 5.459980 6.747355 11.021156 2.763028 37 H 3.252513 6.374582 7.829926 10.138461 3.497047 38 H 3.751709 1.945940 4.034375 9.612820 1.929712 39 H 5.198542 3.498032 4.753672 11.357116 2.708862 40 H 7.576369 5.866062 5.271756 15.004222 4.724331 41 H 7.518579 5.170311 5.458690 13.820468 4.711520 42 H 6.401233 3.227051 2.154068 12.969398 3.907832 43 H 3.358744 7.255671 8.681534 7.738360 5.765996 44 H 7.142056 2.102564 2.149592 12.017263 4.873372 45 H 4.093721 8.330606 10.071022 5.636205 7.081808 46 H 2.451900 5.724694 7.913727 5.653692 4.736441 47 H 5.836863 9.731892 11.644277 3.490803 8.861384 48 H 4.845706 7.640645 9.859621 3.491151 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402287 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400269 22 C 3.912923 4.502694 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183844 6.521675 24 C 4.924325 5.525307 6.981927 5.317977 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153828 6.678333 8.287730 6.582864 4.722099 27 C 5.200114 5.759690 6.970139 5.365695 4.115424 28 C 7.343975 7.804670 9.381880 7.655481 5.970184 29 C 6.561700 7.031653 8.235476 6.632357 5.500952 30 C 7.521938 7.961428 9.361830 7.679705 6.298334 31 C 8.895119 9.284010 10.655557 8.982829 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238006 5.567080 43 H 4.949706 5.363113 7.152788 5.830724 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339616 6.865935 8.569697 6.883060 4.849199 46 H 4.546121 5.144364 6.109926 4.615862 3.708374 47 H 8.285437 8.716942 10.374164 8.627452 6.868297 48 H 7.026929 7.458884 8.474976 6.967854 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091331 6.838654 4.145974 4.710838 22 C 6.647814 7.242810 1.373360 8.010553 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709289 1.467750 9.231649 9.085137 25 C 4.601333 4.081838 7.278766 5.196785 4.729747 26 C 9.105950 9.076189 2.508231 10.472749 10.449034 27 C 8.052227 7.459988 2.478453 9.349482 8.834832 28 C 10.292109 10.056603 3.777495 11.648707 11.439537 29 C 9.368415 8.618612 3.758438 10.645429 9.979155 30 C 10.413031 9.855471 4.267171 11.730554 11.230192 31 C 11.752572 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610855 5.446873 5.718830 34 H 2.909498 4.161984 4.710935 4.189727 5.156944 35 H 4.552303 3.809454 4.074757 5.574069 4.968759 36 H 3.364308 2.985235 5.339777 4.150923 3.836322 37 H 4.554217 4.615819 4.323926 5.523071 5.571902 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346045 4.591604 7.107788 3.979089 5.090566 43 H 7.566525 8.278671 2.219612 8.920999 9.547905 44 H 5.482121 4.606839 7.994554 5.956906 5.141091 45 H 9.245340 9.484004 2.740934 10.617534 10.833428 46 H 7.273112 6.486977 2.665757 8.524222 7.850024 47 H 11.233634 11.093887 4.655402 12.600032 12.476176 48 H 9.695568 8.687907 4.628098 10.914053 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711859 8.834450 0.000000 24 C 7.857949 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229557 7.998851 0.000000 26 C 8.954552 3.030226 11.058678 1.403574 9.168591 27 C 7.979838 3.768087 9.669160 1.403586 7.765868 28 C 10.001068 4.411828 12.147704 2.425106 10.003200 29 C 9.135351 4.951215 10.891641 2.425923 8.729879 30 C 10.085434 5.212709 12.075197 2.799659 9.806360 31 C 11.320526 6.617610 13.334542 4.228263 10.891883 32 H 4.797423 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774726 6.101612 4.628428 3.889821 34 H 2.645932 4.495236 5.140690 5.978563 4.132535 35 H 6.304372 4.871090 5.720389 4.863592 6.451912 36 H 5.961847 5.803234 4.323602 6.375075 6.415182 37 H 6.875980 4.698007 5.949083 5.370861 7.496779 38 H 3.671570 5.579661 5.076560 5.535323 3.129970 39 H 4.555888 7.206184 3.375134 7.309503 4.105550 40 H 4.635722 8.529859 2.164046 9.964691 5.930755 41 H 5.521436 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920714 4.803142 8.245172 3.149570 43 H 7.583066 1.081193 9.807264 2.945891 8.443051 44 H 3.134987 8.478667 5.778037 8.577870 1.081206 45 H 9.134306 2.739032 11.322259 2.164496 9.572871 46 H 7.321289 4.028631 8.747734 2.148060 6.998038 47 H 10.884301 5.077075 13.148074 3.409861 10.945889 48 H 9.437143 5.892750 11.026529 3.411013 8.802627 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810467 6.134050 8.076503 7.512410 8.386172 33 H 5.729713 4.906789 6.823002 6.145840 7.004485 34 H 7.021971 6.424189 8.241433 7.736896 8.559450 35 H 6.187005 4.660395 7.124844 5.840984 6.979135 36 H 7.660840 6.339979 8.715111 7.573942 8.679940 37 H 6.510597 5.574459 7.607201 6.818741 7.744327 38 H 6.873961 5.161482 7.720609 6.237202 7.446355 39 H 8.703655 6.880745 9.574876 7.945432 9.240759 40 H 11.149289 10.189568 12.374644 11.513551 12.544633 41 H 11.132860 9.363531 12.047625 10.425979 11.728992 42 H 9.277100 8.527581 10.405612 9.741093 10.619138 43 H 2.927944 4.311009 4.259807 5.312154 5.292816 44 H 9.750275 8.194516 10.476582 9.039983 10.153739 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319186 3.301866 0.000000 34 H 9.922293 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287976 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050284 2.484130 4.905697 4.855743 1.774315 38 H 8.611353 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308760 4.507652 4.621860 3.489773 40 H 13.894246 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806980 6.570257 6.160507 5.525873 42 H 11.902090 4.726168 3.641575 2.544433 6.711304 43 H 6.626893 5.172554 4.590390 5.260758 5.933795 44 H 11.144890 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842919 5.942470 7.045511 6.646691 46 H 4.597876 5.562337 4.407827 5.911570 3.817253 47 H 2.673530 8.957461 7.718425 9.087701 8.140902 48 H 2.673378 8.041147 6.631964 8.262818 6.066127 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670171 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195781 7.015668 4.496995 5.225838 4.232032 43 H 6.849299 5.675190 6.556663 8.260942 9.374991 44 H 7.091291 8.242620 3.648785 4.462436 6.722093 45 H 7.969826 6.712253 7.409262 9.222954 11.206603 46 H 5.513224 4.975139 4.239865 5.852980 9.414993 47 H 9.700047 8.515763 8.756405 10.637368 13.289669 48 H 7.821453 7.238495 6.321572 7.909404 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432558 7.585271 0.000000 44 H 5.411252 4.166685 9.274839 0.000000 45 H 11.589523 9.336305 2.281880 10.236911 0.000000 46 H 8.334115 7.931713 4.777185 7.398187 4.298749 47 H 13.104850 11.244253 4.716769 11.428420 2.459644 48 H 10.351440 10.132061 6.331953 8.992327 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054615476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511966732 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001165 -0.000001708 -0.000001395 2 9 0.000000796 -0.000001154 0.000000954 3 9 -0.000000654 0.000000894 0.000002584 4 8 -0.000000527 0.000000744 0.000000535 5 7 0.000000481 -0.000000540 0.000002139 6 7 0.000000136 -0.000000184 -0.000001286 7 7 -0.000000240 0.000000240 0.000002632 8 7 0.000000276 -0.000000301 0.000003818 9 7 -0.000000735 0.000001170 -0.000003282 10 6 -0.000000011 0.000000054 0.000000601 11 6 0.000000214 -0.000000210 -0.000000570 12 6 0.000000499 -0.000000698 0.000001158 13 6 -0.000000147 0.000000278 0.000001075 14 6 -0.000000379 0.000000544 -0.000001222 15 6 0.000000386 -0.000000587 -0.000001099 16 6 0.000000230 -0.000000361 0.000001430 17 6 -0.000000829 0.000001108 0.000001360 18 6 0.000000560 -0.000000679 -0.000001799 19 6 0.000000034 -0.000000145 0.000001748 20 6 -0.000000984 0.000001314 0.000001949 21 6 0.000000568 -0.000000900 0.000003097 22 6 0.000001128 -0.000001517 -0.000001909 23 6 -0.000000455 0.000000710 0.000002070 24 6 0.000000170 -0.000000320 -0.000002131 25 6 -0.000000171 0.000000124 0.000003665 26 6 0.000000563 -0.000000772 -0.000002718 27 6 -0.000000346 0.000000545 -0.000001815 28 6 0.000000326 -0.000000386 -0.000003055 29 6 -0.000000611 0.000000927 -0.000002090 30 6 -0.000000245 0.000000467 -0.000002728 31 6 -0.000000695 0.000000791 -0.000002946 32 1 0.000000502 -0.000000707 -0.000000570 33 1 0.000000528 -0.000000790 0.000000857 34 1 0.000000897 -0.000001310 0.000001073 35 1 -0.000000720 0.000001046 -0.000001286 36 1 -0.000000585 0.000000822 -0.000000885 37 1 -0.000000229 0.000000347 -0.000002036 38 1 -0.000000585 0.000000804 0.000001259 39 1 -0.000001117 0.000001583 0.000001289 40 1 0.000000435 -0.000000636 0.000001926 41 1 -0.000001399 0.000001972 0.000002206 42 1 0.000000962 -0.000001490 0.000003070 43 1 0.000001485 -0.000002073 -0.000002133 44 1 -0.000000545 0.000000704 0.000004122 45 1 0.000001030 -0.000001446 -0.000002930 46 1 -0.000000614 0.000000913 -0.000001382 47 1 0.000000552 -0.000000778 -0.000003451 48 1 -0.000001102 0.000001590 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000031 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -7.09D-11 DEPred=-3.63D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00255 0.00339 0.00358 0.00604 Eigenvalues --- 0.00690 0.01021 0.01228 0.01467 0.01537 Eigenvalues --- 0.01821 0.01893 0.01924 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02161 0.02175 0.02176 Eigenvalues --- 0.02185 0.02197 0.02207 0.02221 0.02222 Eigenvalues --- 0.02244 0.02252 0.02257 0.02273 0.02464 Eigenvalues --- 0.02497 0.02510 0.02792 0.03518 0.04030 Eigenvalues --- 0.04897 0.05054 0.05332 0.05609 0.05647 Eigenvalues --- 0.05681 0.05893 0.06258 0.06679 0.06825 Eigenvalues --- 0.07848 0.08424 0.08461 0.09164 0.12472 Eigenvalues --- 0.13366 0.14906 0.15558 0.15951 0.15995 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16022 Eigenvalues --- 0.16072 0.16117 0.16187 0.16364 0.17185 Eigenvalues --- 0.17655 0.20031 0.20685 0.21696 0.22022 Eigenvalues --- 0.22509 0.22767 0.22923 0.23846 0.24122 Eigenvalues --- 0.24431 0.24648 0.24919 0.25007 0.25066 Eigenvalues --- 0.25306 0.25566 0.25812 0.26470 0.27294 Eigenvalues --- 0.28149 0.28757 0.30469 0.31465 0.32043 Eigenvalues --- 0.32736 0.33641 0.34208 0.34325 0.34453 Eigenvalues --- 0.34476 0.34623 0.34897 0.34969 0.35338 Eigenvalues --- 0.35362 0.35392 0.35464 0.35518 0.35549 Eigenvalues --- 0.35568 0.35901 0.36019 0.36117 0.36434 Eigenvalues --- 0.36919 0.40901 0.41844 0.42312 0.42725 Eigenvalues --- 0.43172 0.44654 0.44834 0.45587 0.45863 Eigenvalues --- 0.46365 0.46580 0.47016 0.47437 0.47649 Eigenvalues --- 0.48177 0.49239 0.49684 0.49780 0.52339 Eigenvalues --- 0.52802 0.53758 0.55098 0.56364 0.60760 Eigenvalues --- 0.63367 0.67088 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.73939764D-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: 0.67625 0.32375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000977 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 -0.00000 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-2.98917 D43 1.21294 0.00000 -0.00000 0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 -0.00000 0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 -0.00000 0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 -0.00000 0.00000 -0.00000 -2.96674 D47 1.20625 -0.00000 -0.00000 0.00000 -0.00000 1.20625 D48 -3.05633 0.00000 -0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 -0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 -0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 -0.00000 -0.00000 0.00000 0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 -0.00000 0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 -0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 0.00000 0.00000 -0.00000 0.00000 -3.12169 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0.00000 0.00000 -0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 -0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96712 0.00000 0.00001 0.00000 0.00001 -2.96711 D90 0.17655 0.00000 0.00001 0.00000 0.00001 0.17656 D91 0.18917 0.00000 0.00001 0.00000 0.00002 0.18918 D92 -2.95035 0.00000 0.00001 0.00000 0.00002 -2.95033 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 -0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 -0.00000 -0.00000 3.12483 D112 -0.01050 -0.00000 -0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.916856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634601 2.626970 2 9 0 -3.562400 -1.014998 1.752420 3 9 0 -6.953962 -0.905612 -1.479324 4 8 0 -0.769886 0.274425 -1.204635 5 7 0 -2.137348 1.986085 0.763348 6 7 0 1.555957 -1.068997 0.257763 7 7 0 -1.854322 2.696420 -0.350214 8 7 0 -3.725101 3.486000 0.631379 9 7 0 8.612477 0.930561 -1.744891 10 6 0 -1.497533 -0.216575 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380410 0.793585 1.067048 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536703 -0.889502 15 6 0 0.488939 -1.406935 0.914055 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655413 -0.964866 1.078217 19 6 0 -5.274556 -0.972015 0.160028 20 6 0 -4.752575 -0.369364 -2.133833 21 6 0 -3.259349 2.458861 1.324982 22 6 0 2.411236 -1.234805 2.402463 23 6 0 -5.660628 -0.748167 -1.155026 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835248 3.584360 -0.383850 26 6 0 5.139126 -0.645835 1.221783 27 6 0 3.981911 -0.108063 -0.832024 28 6 0 6.341863 -0.258886 0.652612 29 6 0 5.179300 0.280048 -1.412974 30 6 0 6.366932 0.207636 -0.670671 31 6 0 7.604547 0.605905 -1.262788 32 1 0 -1.531694 -2.009325 1.068487 33 1 0 -0.329682 1.063317 1.196401 34 1 0 -1.763214 0.383644 2.000265 35 1 0 -0.133371 -2.135614 -1.652291 36 1 0 -1.793939 -2.674860 -1.328523 37 1 0 -0.424950 -3.511914 -0.571100 38 1 0 -0.984560 1.224252 -1.279148 39 1 0 -2.686337 0.080439 -2.518308 40 1 0 -5.988809 -1.266216 0.920310 41 1 0 -5.089213 -0.205166 -3.151713 42 1 0 -3.685198 2.035961 2.223800 43 1 0 3.094480 -1.210511 3.240058 44 1 0 -2.900073 4.327750 -1.166267 45 1 0 5.136997 -1.019444 2.240749 46 1 0 3.056244 -0.054348 -1.394950 47 1 0 7.263712 -0.320140 1.221973 48 1 0 5.202755 0.640919 -2.436294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998367 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686938 3.058258 4.819715 7 N 5.870434 4.594913 6.344750 2.787848 1.350815 8 N 7.094313 4.641356 5.845243 4.734812 2.188177 9 N 9.345412 12.815772 15.676609 9.420782 11.088919 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593838 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254459 9.944074 4.298829 5.637181 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513153 5.730094 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040681 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078320 5.079524 6.601713 25 C 7.016878 5.123133 6.190615 3.986862 2.087489 26 C 4.703081 8.725504 12.393799 6.453744 7.751402 27 C 4.966722 8.026115 10.984007 4.781707 6.661531 28 C 6.077430 9.993784 13.481186 7.369584 8.772068 29 C 6.285473 9.386916 12.191237 5.952836 7.821783 30 C 6.759674 10.293583 13.391769 7.157078 8.805798 31 C 8.184272 11.679877 14.638366 8.381193 10.045628 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242712 3.883172 7.410619 2.565366 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960452 6.932769 2.532555 5.180698 36 H 4.822498 3.921072 5.456997 3.124471 5.120377 37 H 3.893425 4.634321 7.088419 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779748 3.089600 5.748982 4.832827 2.128672 43 H 2.449532 6.823880 11.105707 6.074015 6.612438 44 H 7.958815 6.123918 6.627224 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959600 8.008246 46 H 4.892907 7.391565 10.046691 3.844943 5.982894 47 H 6.781244 10.861349 14.483855 8.413123 9.690663 48 H 7.109330 9.854711 12.292002 6.109316 8.119377 6 7 8 9 10 6 N 0.000000 7 N 5.116445 0.000000 8 N 6.984065 2.255388 0.000000 9 N 7.602850 10.705945 12.821573 0.000000 10 C 3.190637 2.945205 4.382875 10.306595 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570211 2.419505 3.596732 10.381885 1.549781 13 C 4.631072 3.311404 4.125341 11.732352 1.531776 14 C 3.005327 5.364984 6.865020 10.069388 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151339 4.295948 12.857705 2.570216 17 C 5.440478 3.593330 4.419222 12.084300 2.544848 18 C 1.375787 5.981901 7.792356 6.859242 4.381875 19 C 6.831901 5.041405 4.743088 14.145607 3.860762 20 C 6.782831 4.580415 4.854475 13.433752 3.839953 21 C 6.063986 2.199277 1.324018 12.357187 3.507059 22 C 2.314894 6.420805 7.942125 7.768188 4.752868 23 C 7.360571 5.196236 4.986549 14.383587 4.326882 24 C 2.448881 6.707908 8.676409 5.391769 5.483914 25 C 6.430247 1.323550 1.353589 11.829855 4.039280 26 C 3.734635 7.908865 9.797711 4.832220 6.781080 27 C 2.827770 6.492987 8.628839 4.832619 5.528869 28 C 4.870018 8.770230 10.740967 3.509771 7.875786 29 C 4.211876 7.512666 9.682245 3.509991 6.822335 30 C 5.063325 8.595683 10.690750 2.592111 7.896370 31 C 6.457771 9.730017 11.842454 1.163507 9.212533 32 H 3.327924 4.925528 5.933016 10.929878 2.141533 33 H 2.997239 2.717272 4.209218 9.414405 2.165401 34 H 4.020371 3.298785 3.917583 11.044468 2.202767 35 H 2.764020 5.292034 7.051114 9.268218 2.818814 36 H 4.039419 5.459980 6.747355 11.021158 2.763028 37 H 3.252514 6.374582 7.829926 10.138464 3.497047 38 H 3.751708 1.945940 4.034374 9.612819 1.929712 39 H 5.198542 3.498033 4.753672 11.357116 2.708862 40 H 7.576368 5.866063 5.271755 15.004221 4.724331 41 H 7.518579 5.170312 5.458690 13.820468 4.711520 42 H 6.401232 3.227051 2.154068 12.969395 3.907831 43 H 3.358744 7.255673 8.681538 7.738359 5.765997 44 H 7.142055 2.102564 2.149592 12.017258 4.873372 45 H 4.093719 8.330622 10.071041 5.636205 7.081813 46 H 2.451903 5.724671 7.913704 5.653692 4.736434 47 H 5.836861 9.731904 11.644291 3.490803 8.861387 48 H 4.845708 7.640625 9.859600 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402288 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401643 5.991365 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521675 24 C 4.924325 5.525307 6.981927 5.317977 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678339 8.287732 6.582859 4.722098 27 C 5.200116 5.759681 6.970136 5.365701 4.115425 28 C 7.343975 7.804675 9.381881 7.655478 5.970184 29 C 6.561702 7.031645 8.235474 6.632364 5.500952 30 C 7.521938 7.961426 9.361829 7.679706 6.298334 31 C 8.895119 9.284008 10.655556 8.982830 7.708570 32 H 1.094815 2.806990 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710861 6.238006 5.567080 43 H 4.949706 5.363116 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339614 6.865947 8.569700 6.883050 4.849197 46 H 4.546124 5.144348 6.109921 4.615875 3.708376 47 H 8.285435 8.716950 10.374167 8.627446 6.868296 48 H 7.026930 7.458872 8.474972 6.967864 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091330 6.838656 4.145973 4.710837 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709289 1.467750 9.231649 9.085137 25 C 4.601333 4.081839 7.278767 5.196786 4.729747 26 C 9.105952 9.076191 2.508231 10.472750 10.449035 27 C 8.052225 7.459986 2.478453 9.349480 8.834831 28 C 10.292110 10.056604 3.777494 11.648708 11.439538 29 C 9.368413 8.618611 3.758438 10.645427 9.979154 30 C 10.413030 9.855470 4.267171 11.730554 11.230192 31 C 11.752571 11.064295 5.695749 13.053181 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610856 5.446873 5.718830 34 H 2.909498 4.161984 4.710935 4.189727 5.156944 35 H 4.552303 3.809454 4.074757 5.574069 4.968758 36 H 3.364308 2.985234 5.339776 4.150923 3.836321 37 H 4.554217 4.615819 4.323925 5.523071 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591603 7.107789 3.979087 5.090565 43 H 7.566526 8.278672 2.219612 8.921000 9.547906 44 H 5.482121 4.606840 7.994555 5.956906 5.141091 45 H 9.245343 9.484006 2.740934 10.617537 10.833429 46 H 7.273107 6.486973 2.665757 8.524218 7.850021 47 H 11.233636 11.093889 4.655401 12.600034 12.476178 48 H 9.695564 8.687904 4.628098 10.914050 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857949 2.536434 9.744889 0.000000 25 C 2.089669 7.649410 5.229557 7.998851 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168601 27 C 7.979826 3.768086 9.669159 1.403586 7.765855 28 C 10.001075 4.411828 12.147705 2.425106 10.003207 29 C 9.135340 4.951214 10.891639 2.425923 8.729865 30 C 10.085432 5.212708 12.075196 2.799659 9.806357 31 C 11.320523 6.617609 13.334541 4.228263 10.891879 32 H 4.797423 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628428 3.889821 34 H 2.645932 4.495238 5.140690 5.978563 4.132535 35 H 6.304371 4.871090 5.720389 4.863592 6.451912 36 H 5.961847 5.803233 4.323601 6.375076 6.415182 37 H 6.875980 4.698005 5.949083 5.370861 7.496779 38 H 3.671569 5.579663 5.076559 5.535323 3.129969 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635721 8.529860 2.164046 9.964691 5.930756 41 H 5.521435 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920717 4.803140 8.245173 3.149570 43 H 7.583070 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478670 5.778037 8.577870 1.081206 45 H 9.134323 2.739033 11.322260 2.164496 9.572889 46 H 7.321268 4.028630 8.747731 2.148060 6.998013 47 H 10.884313 5.077075 13.148076 3.409861 10.945902 48 H 9.437124 5.892749 11.026527 3.411013 8.802605 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906778 6.823008 6.145830 7.004483 34 H 7.021977 6.424181 8.241437 7.736888 8.559449 35 H 6.187000 4.660403 7.124840 5.840991 6.979136 36 H 7.660835 6.339985 8.715108 7.573948 8.679941 37 H 6.510590 5.574469 7.607195 6.818750 7.744329 38 H 6.873966 5.161474 7.720613 6.237195 7.446354 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149291 10.189566 12.374645 11.513549 12.544632 41 H 11.132860 9.363530 12.047626 10.425978 11.728992 42 H 9.277109 8.527570 10.405619 9.741082 10.619136 43 H 2.927946 4.311006 4.259808 5.312151 5.292815 44 H 9.750284 8.194502 10.476590 9.039968 10.153735 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319183 3.301866 0.000000 34 H 9.922291 2.578393 1.778530 0.000000 35 H 8.218456 3.061681 4.287976 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520644 1.775697 37 H 9.050286 2.484130 4.905698 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621860 3.489772 40 H 13.894246 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806980 6.570257 6.160507 5.525872 42 H 11.902087 4.726168 3.641576 2.544433 6.711303 43 H 6.626891 5.172554 4.590393 5.260761 5.933795 44 H 11.144886 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942485 7.045523 6.646682 46 H 4.597876 5.562340 4.407807 5.911556 3.817268 47 H 2.673530 8.957459 7.718435 9.087708 8.140896 48 H 2.673378 8.041149 6.631949 8.262806 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195780 7.015668 4.496994 5.225837 4.232030 43 H 6.849299 5.675189 6.556665 8.260943 9.374991 44 H 7.091291 8.242619 3.648784 4.462437 6.722093 45 H 7.969817 6.712239 7.409271 9.222956 11.206605 46 H 5.513236 4.975158 4.239849 5.852977 9.414989 47 H 9.700041 8.515753 8.756411 10.637370 13.289671 48 H 7.821463 7.238510 6.321560 7.909402 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585275 0.000000 44 H 5.411253 4.166685 9.274842 0.000000 45 H 11.589524 9.336321 2.281885 10.236929 0.000000 46 H 8.334113 7.931695 4.777182 7.398161 4.298749 47 H 13.104851 11.244265 4.716770 11.428434 2.459644 48 H 10.351439 10.132044 6.331950 8.992302 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054602825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511954043 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2818 2526. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001202 -0.000001686 -0.000001357 2 9 0.000000811 -0.000001156 0.000000990 3 9 -0.000000664 0.000000893 0.000002577 4 8 -0.000000528 0.000000763 0.000000553 5 7 0.000000293 -0.000000502 0.000002288 6 7 0.000000106 -0.000000165 -0.000001343 7 7 -0.000000147 0.000000193 0.000002557 8 7 0.000000268 -0.000000473 0.000003963 9 7 -0.000000818 0.000001139 -0.000003239 10 6 -0.000000052 0.000000024 0.000000564 11 6 0.000000145 -0.000000182 -0.000000593 12 6 0.000000502 -0.000000734 0.000001154 13 6 -0.000000209 0.000000275 0.000001102 14 6 -0.000000373 0.000000551 -0.000001233 15 6 0.000000469 -0.000000610 -0.000001123 16 6 0.000000232 -0.000000335 0.000001265 17 6 -0.000000777 0.000001100 0.000001450 18 6 0.000000496 -0.000000692 -0.000001807 19 6 0.000000078 -0.000000147 0.000001774 20 6 -0.000000954 0.000001325 0.000001930 21 6 0.000000609 -0.000000877 0.000003078 22 6 0.000001096 -0.000001552 -0.000001836 23 6 -0.000000490 0.000000696 0.000002117 24 6 0.000000250 -0.000000306 -0.000002110 25 6 -0.000000167 0.000000228 0.000003597 26 6 0.000000549 -0.000000774 -0.000002703 27 6 -0.000000381 0.000000539 -0.000001825 28 6 0.000000282 -0.000000416 -0.000002939 29 6 -0.000000677 0.000000912 -0.000002157 30 6 -0.000000329 0.000000439 -0.000002690 31 6 -0.000000421 0.000000883 -0.000003083 32 1 0.000000499 -0.000000705 -0.000000564 33 1 0.000000545 -0.000000778 0.000000857 34 1 0.000000907 -0.000001307 0.000001070 35 1 -0.000000726 0.000001040 -0.000001277 36 1 -0.000000574 0.000000824 -0.000000878 37 1 -0.000000226 0.000000347 -0.000002032 38 1 -0.000000570 0.000000799 0.000001254 39 1 -0.000001129 0.000001583 0.000001289 40 1 0.000000435 -0.000000637 0.000001916 41 1 -0.000001409 0.000001977 0.000002189 42 1 0.000001007 -0.000001452 0.000002977 43 1 0.000001480 -0.000002068 -0.000002137 44 1 -0.000000541 0.000000720 0.000004104 45 1 0.000001025 -0.000001412 -0.000002941 46 1 -0.000000615 0.000000891 -0.000001387 47 1 0.000000576 -0.000000751 -0.000003446 48 1 -0.000001087 0.000001576 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000013 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 2.14D-11 DEPred=-5.92D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00228 0.00351 0.00374 0.00632 Eigenvalues --- 0.00686 0.01020 0.01252 0.01462 0.01538 Eigenvalues --- 0.01826 0.01895 0.01927 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02175 0.02179 Eigenvalues --- 0.02186 0.02197 0.02207 0.02222 0.02225 Eigenvalues --- 0.02244 0.02252 0.02258 0.02272 0.02454 Eigenvalues --- 0.02496 0.02509 0.02794 0.03508 0.04014 Eigenvalues --- 0.04884 0.05005 0.05343 0.05624 0.05647 Eigenvalues --- 0.05679 0.05894 0.06259 0.06697 0.06803 Eigenvalues --- 0.07826 0.08418 0.08489 0.09191 0.12639 Eigenvalues --- 0.14055 0.14925 0.15530 0.15963 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16021 Eigenvalues --- 0.16073 0.16117 0.16240 0.16358 0.17184 Eigenvalues --- 0.17721 0.19932 0.20682 0.21700 0.22034 Eigenvalues --- 0.22555 0.22771 0.23035 0.23823 0.24105 Eigenvalues --- 0.24426 0.24673 0.24933 0.25008 0.25088 Eigenvalues --- 0.25308 0.25591 0.25888 0.26499 0.27334 Eigenvalues --- 0.28149 0.28686 0.30454 0.31615 0.32134 Eigenvalues --- 0.32873 0.33704 0.34245 0.34452 0.34458 Eigenvalues --- 0.34516 0.34615 0.34891 0.35068 0.35340 Eigenvalues --- 0.35356 0.35424 0.35472 0.35524 0.35563 Eigenvalues --- 0.35584 0.35902 0.36033 0.36151 0.36421 Eigenvalues --- 0.36907 0.41282 0.42097 0.42279 0.42610 Eigenvalues --- 0.43181 0.44737 0.45012 0.45613 0.46139 Eigenvalues --- 0.46549 0.46874 0.47265 0.47470 0.47711 Eigenvalues --- 0.48669 0.49373 0.49702 0.50092 0.52361 Eigenvalues --- 0.52782 0.53758 0.55216 0.56375 0.60956 Eigenvalues --- 0.63398 0.67159 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.03815448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06727463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 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2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.427376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634593 2.626969 2 9 0 -3.562402 -1.015007 1.752416 3 9 0 -6.953960 -0.905610 -1.479333 4 8 0 -0.769885 0.274434 -1.204629 5 7 0 -2.137354 1.986083 0.763359 6 7 0 1.555959 -1.068997 0.257761 7 7 0 -1.854328 2.696423 -0.350200 8 7 0 -3.725111 3.485993 0.631392 9 7 0 8.612482 0.930542 -1.744899 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583185 0.304555 12 6 0 -1.380414 0.793583 1.067055 13 6 0 -2.971690 -0.418608 -0.466271 14 6 0 -0.802347 -2.536696 -0.889508 15 6 0 0.488940 -1.406933 0.914054 16 6 0 -3.934270 -0.801762 0.468427 17 6 0 -3.417882 -0.209595 -1.772299 18 6 0 2.655414 -0.964863 1.078216 19 6 0 -5.274556 -0.972019 0.160021 20 6 0 -4.752572 -0.369356 -2.133837 21 6 0 -3.259358 2.458854 1.324993 22 6 0 2.411235 -1.234797 2.402463 23 6 0 -5.660626 -0.748165 -1.155032 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835257 3.584360 -0.383835 26 6 0 5.139124 -0.645809 1.221791 27 6 0 3.981918 -0.108093 -0.832036 28 6 0 6.341862 -0.258865 0.652618 29 6 0 5.179308 0.280013 -1.412988 30 6 0 6.366936 0.207626 -0.670676 31 6 0 7.604552 0.605891 -1.262794 32 1 0 -1.531692 -2.009325 1.068483 33 1 0 -0.329686 1.063317 1.196410 34 1 0 -1.763218 0.383638 2.000270 35 1 0 -0.133370 -2.135603 -1.652296 36 1 0 -1.793937 -2.674855 -1.328528 37 1 0 -0.424945 -3.511907 -0.571110 38 1 0 -0.984561 1.224261 -1.279139 39 1 0 -2.686335 0.080452 -2.518306 40 1 0 -5.988809 -1.266225 0.920300 41 1 0 -5.089209 -0.205154 -3.151716 42 1 0 -3.685207 2.035949 2.223808 43 1 0 3.094479 -1.210503 3.240058 44 1 0 -2.900083 4.327753 -1.166249 45 1 0 5.136991 -1.019391 2.240766 46 1 0 3.056254 -0.054398 -1.394969 47 1 0 7.263707 -0.320098 1.221987 48 1 0 5.202766 0.640859 -2.436316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998360 3.466343 6.049069 2.944943 0.000000 6 N 2.562184 5.332404 8.686939 3.058258 4.819720 7 N 5.870426 4.594913 6.344748 2.787848 1.350815 8 N 7.094305 4.641354 5.845237 4.734812 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088936 10 C 3.816018 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593831 2.915783 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112566 6.391453 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637184 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558640 21 C 5.883523 3.513152 5.730091 4.167511 1.340834 22 C 1.712617 6.012920 10.143154 5.040676 5.809509 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601720 25 C 7.016870 5.123132 6.190611 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453739 7.751396 27 C 4.966723 8.026123 10.984009 4.781714 6.661558 28 C 6.077430 9.993785 13.481185 7.369581 8.772067 29 C 6.285474 9.386925 12.191238 5.952844 7.821810 30 C 6.759674 10.293588 13.391769 7.157080 8.805812 31 C 8.184273 11.679882 14.638367 8.381196 10.045644 32 H 2.797566 2.362248 6.091842 3.311034 4.052557 33 H 3.242702 3.883172 7.410618 2.565365 2.075257 34 H 3.292171 2.292314 6.380720 3.357084 2.058581 35 H 4.400371 4.960449 6.932765 2.532555 5.180698 36 H 4.822501 3.921069 5.456996 3.124474 5.120378 37 H 3.893431 4.634320 7.088419 3.854441 5.911095 38 H 5.145696 4.566170 6.341147 0.976631 2.465989 39 H 6.426531 4.495174 4.501601 2.331556 3.834336 40 H 6.972102 2.577397 2.611474 5.841756 5.043395 41 H 8.346440 5.199761 2.600923 4.762112 5.370547 42 H 5.779741 3.089599 5.748980 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074010 6.612433 44 H 7.958807 6.123916 6.627218 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959592 8.008227 46 H 4.892908 7.391577 10.046694 3.844958 5.982935 47 H 6.781244 10.861349 14.483853 8.413117 9.690654 48 H 7.109332 9.854722 12.292004 6.109328 8.119416 6 7 8 9 10 6 N 0.000000 7 N 5.116450 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705963 12.821595 0.000000 10 C 3.190640 2.945205 4.382874 10.306600 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381898 1.549781 13 C 4.631073 3.311403 4.125338 11.732355 1.531776 14 C 3.005325 5.364984 6.865018 10.069382 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151338 4.295945 12.857709 2.570216 17 C 5.440479 3.593328 4.419219 12.084301 2.544848 18 C 1.375787 5.981903 7.792360 6.859242 4.381875 19 C 6.831903 5.041404 4.743084 14.145610 3.860761 20 C 6.782831 4.580412 4.854470 13.433751 3.839953 21 C 6.063991 2.199277 1.324018 12.357207 3.507059 22 C 2.314894 6.420800 7.942122 7.768189 4.752866 23 C 7.360572 5.196234 4.986544 14.383588 4.326882 24 C 2.448881 6.707914 8.676417 5.391770 5.483916 25 C 6.430253 1.323550 1.353589 11.829876 4.039279 26 C 3.734636 7.908858 9.797705 4.832220 6.781078 27 C 2.827768 6.493015 8.628869 4.832619 5.528877 28 C 4.870019 8.770228 10.740966 3.509772 7.875786 29 C 4.211874 7.512696 9.682277 3.509991 6.822344 30 C 5.063325 8.595697 10.690767 2.592111 7.896375 31 C 6.457771 9.730034 11.842474 1.163507 9.212537 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997246 2.717272 4.209218 9.414420 2.165401 34 H 4.020376 3.298785 3.917583 11.044481 2.202767 35 H 2.764019 5.292034 7.051112 9.268212 2.818814 36 H 4.039418 5.459981 6.747353 11.021153 2.763029 37 H 3.252509 6.374582 7.829925 10.138453 3.497048 38 H 3.751711 1.945940 4.034374 9.612827 1.929712 39 H 5.198542 3.498031 4.753668 11.357116 2.708862 40 H 7.576370 5.866061 5.271752 15.004225 4.724330 41 H 7.518578 5.170309 5.458684 13.820466 4.711520 42 H 6.401238 3.227051 2.154068 12.969415 3.907831 43 H 3.358744 7.255668 8.681533 7.738362 5.765994 44 H 7.142060 2.102564 2.149592 12.017281 4.873371 45 H 4.093722 8.330602 10.071019 5.636205 7.081807 46 H 2.451899 5.724716 7.913749 5.653692 4.736448 47 H 5.836863 9.731893 11.644280 3.490803 8.861384 48 H 4.845705 7.640668 9.859646 3.491151 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402290 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803384 2.523903 3.401641 5.991363 5.400269 22 C 3.912923 4.502693 6.153997 4.781121 2.437255 23 C 5.074036 5.063089 2.795241 5.183842 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006140 6.469602 6.135780 26 C 6.153829 6.678335 8.287730 6.582865 4.722099 27 C 5.200114 5.759702 6.970142 5.365688 4.115424 28 C 7.343976 7.804674 9.381880 7.655481 5.970185 29 C 6.561700 7.031665 8.235479 6.632351 5.500951 30 C 7.521938 7.961437 9.361832 7.679701 6.298334 31 C 8.895118 9.284020 10.655559 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075423 35 H 2.163787 4.186898 3.522895 1.090986 2.739413 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162143 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567081 43 H 4.949706 5.363112 7.152788 5.830725 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339617 6.865933 8.569697 6.883064 4.849199 46 H 4.546120 5.144381 6.109930 4.615852 3.708374 47 H 8.285437 8.716944 10.374164 8.627453 6.868298 48 H 7.026927 7.458900 8.474980 6.967845 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091328 6.838659 4.145971 4.710834 22 C 6.647815 7.242809 1.373360 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085136 25 C 4.601331 4.081835 7.278769 5.196782 4.729743 26 C 9.105951 9.076188 2.508231 10.472750 10.449034 27 C 8.052231 7.459989 2.478453 9.349484 8.834832 28 C 10.292111 10.056602 3.777495 11.648708 11.439536 29 C 9.368419 8.618613 3.758438 10.645432 9.979155 30 C 10.413034 9.855471 4.267172 11.730557 11.230192 31 C 11.752575 11.064296 5.695750 13.053184 12.426114 32 H 2.755115 3.855747 4.315420 3.988776 4.828915 33 H 4.123287 4.468835 3.610860 5.446873 5.718829 34 H 2.909498 4.161984 4.710939 4.189727 5.156944 35 H 4.552300 3.809452 4.074757 5.574066 4.968756 36 H 3.364306 2.985236 5.339776 4.150920 3.836322 37 H 4.554217 4.615820 4.323924 5.523071 5.571903 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346042 4.591601 7.107793 3.979085 5.090562 43 H 7.566526 8.278670 2.219612 8.921000 9.547904 44 H 5.482119 4.606836 7.994557 5.956903 5.141086 45 H 9.245341 9.484003 2.740934 10.617535 10.833427 46 H 7.273116 6.486979 2.665757 8.524225 7.850024 47 H 11.233635 11.093886 4.655402 12.600033 12.476175 48 H 9.695572 8.687909 4.628098 10.914056 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711855 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229553 7.998858 0.000000 26 C 8.954556 3.030226 11.058678 1.403574 9.168593 27 C 7.979854 3.768088 9.669161 1.403586 7.765885 28 C 10.001075 4.411828 12.147704 2.425106 10.003205 29 C 9.135369 4.951216 10.891642 2.425923 8.729898 30 C 10.085448 5.212709 12.075197 2.799660 9.806373 31 C 11.320541 6.617611 13.334542 4.228264 10.891898 32 H 4.797421 4.233919 4.856196 5.688926 5.924342 33 H 3.247619 3.774725 6.101611 4.628436 3.889821 34 H 2.645931 4.495237 5.140690 5.978569 4.132535 35 H 6.304370 4.871092 5.720385 4.863590 6.451911 36 H 5.961845 5.803235 4.323600 6.375074 6.415182 37 H 6.875979 4.698008 5.949083 5.370857 7.496778 38 H 3.671569 5.579658 5.076559 5.535325 3.129969 39 H 4.555886 7.206182 3.375134 7.309502 4.105546 40 H 4.635719 8.529861 2.164046 9.964693 5.930753 41 H 5.521432 9.389661 2.146654 9.745892 5.205946 42 H 1.080770 6.920715 4.803138 8.245181 3.149570 43 H 7.583066 1.081193 9.807264 2.945892 8.443049 44 H 3.134987 8.478665 5.778033 8.577877 1.081206 45 H 9.134304 2.739031 11.322259 2.164496 9.572867 46 H 7.321310 4.028632 8.747735 2.148060 6.998060 47 H 10.884304 5.077074 13.148074 3.409861 10.945891 48 H 9.437165 5.892751 11.026530 3.411013 8.802652 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729716 4.906804 6.823007 6.145856 7.004496 34 H 7.021974 6.424200 8.241438 7.736908 8.559459 35 H 6.187007 4.660389 7.124844 5.840978 6.979132 36 H 7.660841 6.339974 8.715111 7.573937 8.679937 37 H 6.510597 5.574448 7.607198 6.818729 7.744320 38 H 6.873960 5.161490 7.720610 6.237211 7.446360 39 H 8.703653 6.880745 9.574875 7.945432 9.240759 40 H 11.149291 10.189570 12.374646 11.513554 12.544635 41 H 11.132858 9.363530 12.047623 10.425978 11.728990 42 H 9.277105 8.527596 10.405619 9.741110 10.619151 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750276 8.194533 10.476587 9.040002 10.153752 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319198 3.301865 0.000000 34 H 9.922303 2.578392 1.778530 0.000000 35 H 8.218451 3.061681 4.287978 4.726967 0.000000 36 H 9.954858 2.501473 4.742707 4.520644 1.775697 37 H 9.050276 2.484131 4.905698 4.855743 1.774315 38 H 8.611359 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894249 4.521067 6.126064 4.663046 6.454474 41 H 12.859136 5.806982 6.570257 6.160507 5.525869 42 H 11.902105 4.726166 3.641576 2.544433 6.711302 43 H 6.626894 5.172554 4.590388 5.260759 5.933797 44 H 11.144906 6.857483 4.779710 5.184143 7.047404 45 H 4.583157 6.842920 5.942467 7.045511 6.646696 46 H 4.597876 5.562336 4.407848 5.911585 3.817241 47 H 2.673531 8.957461 7.718427 9.087704 8.140904 48 H 2.673378 8.041146 6.631983 8.262833 6.066118 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670172 2.395802 0.000000 40 H 4.963710 6.182554 6.006875 4.954179 0.000000 41 H 4.503583 6.272919 4.732643 2.501317 4.303077 42 H 6.195778 7.015667 4.496994 5.225835 4.232028 43 H 6.849300 5.675192 6.556659 8.260940 9.374993 44 H 7.091290 8.242619 3.648785 4.462433 6.722090 45 H 7.969829 6.712258 7.409258 9.222952 11.206604 46 H 5.513216 4.975123 4.239879 5.852982 9.414996 47 H 9.700048 8.515763 8.756403 10.637367 13.289671 48 H 7.821445 7.238480 6.321585 7.909405 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432557 7.585272 0.000000 44 H 5.411247 4.166685 9.274836 0.000000 45 H 11.589522 9.336303 2.281878 10.236907 0.000000 46 H 8.334114 7.931733 4.777187 7.398210 4.298749 47 H 13.104848 11.244257 4.716768 11.428422 2.459643 48 H 10.351439 10.132082 6.331955 8.992353 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054238223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511589353 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001149 -0.000001720 -0.000001382 2 9 0.000000794 -0.000001164 0.000000984 3 9 -0.000000593 0.000000898 0.000002605 4 8 -0.000000571 0.000000735 0.000000505 5 7 0.000000539 -0.000000615 0.000002135 6 7 0.000000187 -0.000000167 -0.000001329 7 7 -0.000000284 0.000000225 0.000002669 8 7 0.000000265 -0.000000291 0.000003827 9 7 -0.000000749 0.000001166 -0.000003270 10 6 0.000000094 0.000000072 0.000000572 11 6 0.000000184 -0.000000237 -0.000000536 12 6 0.000000471 -0.000000640 0.000001196 13 6 -0.000000135 0.000000257 0.000001090 14 6 -0.000000371 0.000000536 -0.000001241 15 6 0.000000378 -0.000000590 -0.000001074 16 6 0.000000161 -0.000000364 0.000001394 17 6 -0.000000882 0.000001099 0.000001313 18 6 0.000000537 -0.000000686 -0.000001811 19 6 0.000000095 -0.000000145 0.000001789 20 6 -0.000000945 0.000001321 0.000001973 21 6 0.000000579 -0.000000885 0.000003105 22 6 0.000001132 -0.000001515 -0.000001899 23 6 -0.000000548 0.000000709 0.000002012 24 6 0.000000212 -0.000000298 -0.000002121 25 6 -0.000000186 0.000000175 0.000003638 26 6 0.000000510 -0.000000785 -0.000002712 27 6 -0.000000369 0.000000533 -0.000001808 28 6 0.000000329 -0.000000446 -0.000002889 29 6 -0.000000739 0.000000931 -0.000002151 30 6 -0.000000321 0.000000452 -0.000002712 31 6 -0.000000519 0.000000849 -0.000003039 32 1 0.000000493 -0.000000700 -0.000000583 33 1 0.000000523 -0.000000785 0.000000863 34 1 0.000000909 -0.000001325 0.000001074 35 1 -0.000000713 0.000001053 -0.000001290 36 1 -0.000000584 0.000000834 -0.000000876 37 1 -0.000000236 0.000000360 -0.000002020 38 1 -0.000000572 0.000000788 0.000001274 39 1 -0.000001102 0.000001578 0.000001304 40 1 0.000000428 -0.000000637 0.000001922 41 1 -0.000001407 0.000001970 0.000002202 42 1 0.000000966 -0.000001489 0.000003046 43 1 0.000001485 -0.000002074 -0.000002148 44 1 -0.000000539 0.000000709 0.000004111 45 1 0.000001034 -0.000001439 -0.000002959 46 1 -0.000000597 0.000000914 -0.000001372 47 1 0.000000586 -0.000000769 -0.000003465 48 1 -0.000001080 0.000001600 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -1.41D-11 DEPred=-1.43D-12 R= 9.88D+00 Trust test= 9.88D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00247 0.00332 0.00376 0.00631 Eigenvalues --- 0.00686 0.01020 0.01241 0.01470 0.01538 Eigenvalues --- 0.01825 0.01888 0.01926 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02175 0.02179 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02271 0.02455 Eigenvalues --- 0.02499 0.02510 0.02794 0.03515 0.04026 Eigenvalues --- 0.04888 0.05024 0.05330 0.05625 0.05647 Eigenvalues --- 0.05681 0.05895 0.06259 0.06691 0.06825 Eigenvalues --- 0.07855 0.08425 0.08467 0.09179 0.12630 Eigenvalues --- 0.13948 0.14896 0.15568 0.15956 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16022 Eigenvalues --- 0.16069 0.16114 0.16226 0.16364 0.17189 Eigenvalues --- 0.17693 0.19941 0.20677 0.21787 0.22022 Eigenvalues --- 0.22559 0.22773 0.23091 0.23925 0.24115 Eigenvalues --- 0.24397 0.24634 0.24935 0.25009 0.25072 Eigenvalues --- 0.25299 0.25577 0.25867 0.26548 0.27311 Eigenvalues --- 0.28159 0.28726 0.30456 0.31593 0.32111 Eigenvalues --- 0.32820 0.33665 0.34236 0.34452 0.34454 Eigenvalues --- 0.34559 0.34616 0.34882 0.35089 0.35339 Eigenvalues --- 0.35360 0.35421 0.35470 0.35525 0.35564 Eigenvalues --- 0.35569 0.35901 0.36028 0.36156 0.36416 Eigenvalues --- 0.36928 0.41298 0.42094 0.42299 0.42590 Eigenvalues --- 0.43172 0.44730 0.44956 0.45594 0.46133 Eigenvalues --- 0.46551 0.46787 0.47266 0.47462 0.47711 Eigenvalues --- 0.48499 0.49332 0.49652 0.49916 0.52393 Eigenvalues --- 0.52753 0.53746 0.55137 0.56367 0.60933 Eigenvalues --- 0.63379 0.66986 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.37227072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35822087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004905 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 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0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00001 -0.00001 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.809687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634613 2.626971 2 9 0 -3.562397 -1.014984 1.752429 3 9 0 -6.953969 -0.905610 -1.479306 4 8 0 -0.769888 0.274407 -1.204646 5 7 0 -2.137335 1.986087 0.763329 6 7 0 1.555954 -1.069001 0.257765 7 7 0 -1.854307 2.696413 -0.350239 8 7 0 -3.725080 3.486009 0.631353 9 7 0 8.612467 0.930598 -1.744876 10 6 0 -1.497532 -0.216583 -0.102435 11 6 0 -0.873336 -1.583194 0.304562 12 6 0 -1.380401 0.793586 1.067035 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802356 -2.536717 -0.889492 15 6 0 0.488936 -1.406942 0.914058 16 6 0 -3.934269 -0.801752 0.468439 17 6 0 -3.417888 -0.209617 -1.772297 18 6 0 2.655410 -0.964872 1.078218 19 6 0 -5.274558 -0.972007 0.160041 20 6 0 -4.752581 -0.369375 -2.133826 21 6 0 -3.259332 2.458873 1.324962 22 6 0 2.411235 -1.234815 2.402464 23 6 0 -5.660632 -0.748167 -1.155013 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835228 3.584357 -0.383879 26 6 0 5.139129 -0.645884 1.221769 27 6 0 3.981898 -0.108006 -0.832001 28 6 0 6.341865 -0.258926 0.652601 29 6 0 5.179285 0.280115 -1.412949 30 6 0 6.366925 0.207655 -0.670662 31 6 0 7.604538 0.605934 -1.262775 32 1 0 -1.531698 -2.009324 1.068494 33 1 0 -0.329671 1.063314 1.196383 34 1 0 -1.763204 0.383653 2.000257 35 1 0 -0.133376 -2.135635 -1.652284 36 1 0 -1.793946 -2.674875 -1.328512 37 1 0 -0.424960 -3.511928 -0.571084 38 1 0 -0.984556 1.224235 -1.279163 39 1 0 -2.686343 0.080417 -2.518311 40 1 0 -5.988808 -1.266199 0.920328 41 1 0 -5.089222 -0.205185 -3.151706 42 1 0 -3.685181 2.035981 2.223784 43 1 0 3.094481 -1.210519 3.240058 44 1 0 -2.900052 4.327742 -1.166301 45 1 0 5.137006 -1.019541 2.240717 46 1 0 3.056225 -0.054255 -1.394915 47 1 0 7.263720 -0.320218 1.221948 48 1 0 5.202733 0.641031 -2.436253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466344 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686938 3.058256 4.819703 7 N 5.870444 4.594915 6.344754 2.787847 1.350815 8 N 7.094323 4.641359 5.845248 4.734811 2.188177 9 N 9.345410 12.815761 15.676610 9.420775 11.088885 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112571 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883540 3.513155 5.730097 4.167511 1.340834 22 C 1.712618 6.012915 10.143153 5.040688 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854875 24 C 3.975862 7.622823 11.078319 5.079523 6.601696 25 C 7.016888 5.123136 6.190621 3.986861 2.087489 26 C 4.703081 8.725502 12.393799 6.453751 7.751410 27 C 4.966720 8.026099 10.984004 4.781691 6.661479 28 C 6.077430 9.993780 13.481187 7.369588 8.772067 29 C 6.285471 9.386900 12.191234 5.952821 7.821729 30 C 6.759672 10.293573 13.391768 7.157073 8.805770 31 C 8.184271 11.679865 14.638366 8.381187 10.045596 32 H 2.797564 2.362248 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410620 2.565366 2.075257 34 H 3.292184 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960454 6.932774 2.532554 5.180697 36 H 4.822494 3.921078 5.457002 3.124468 5.120378 37 H 3.893417 4.634323 7.088421 3.854440 5.911095 38 H 5.145711 4.566171 6.341150 0.976631 2.465987 39 H 6.426537 4.495174 4.501601 2.331555 3.834338 40 H 6.972098 2.577397 2.611475 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370550 42 H 5.779756 3.089602 5.748983 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074022 6.612440 44 H 7.958825 6.123920 6.627231 4.579148 3.128667 45 H 4.435732 8.713096 12.650818 6.959613 8.008277 46 H 4.892905 7.391544 10.046686 3.844913 5.982814 47 H 6.781245 10.861349 14.483857 8.413132 9.690676 48 H 7.109328 9.854691 12.291999 6.109293 8.119303 6 7 8 9 10 6 N 0.000000 7 N 5.116433 0.000000 8 N 6.984053 2.255388 0.000000 9 N 7.602851 10.705908 12.821530 0.000000 10 C 3.190633 2.945206 4.382876 10.306585 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570200 2.419505 3.596732 10.381860 1.549781 13 C 4.631069 3.311406 4.125343 11.732346 1.531776 14 C 3.005331 5.364983 6.865021 10.069401 2.546714 15 C 1.297479 4.891498 6.463654 8.861477 2.529085 16 C 5.500760 4.151341 4.295951 12.857697 2.570216 17 C 5.440478 3.593333 4.419225 12.084299 2.544849 18 C 1.375787 5.981893 7.792347 6.859242 4.381872 19 C 6.831899 5.041408 4.743092 14.145602 3.860762 20 C 6.782831 4.580418 4.854479 13.433753 3.839953 21 C 6.063974 2.199277 1.324018 12.357149 3.507060 22 C 2.314894 6.420808 7.942126 7.768186 4.752870 23 C 7.360570 5.196239 4.986554 14.383586 4.326882 24 C 2.448881 6.707891 8.676390 5.391769 5.483909 25 C 6.430236 1.323550 1.353589 11.829813 4.039280 26 C 3.734632 7.908875 9.797720 4.832220 6.781083 27 C 2.827774 6.492930 8.628780 4.832619 5.528852 28 C 4.870016 8.770231 10.740966 3.509772 7.875786 29 C 4.211879 7.512607 9.682181 3.509991 6.822319 30 C 5.063326 8.595653 10.690716 2.592111 7.896362 31 C 6.457772 9.729983 11.842415 1.163507 9.212524 32 H 3.327925 4.925529 5.933018 10.929880 2.141533 33 H 2.997224 2.717272 4.209217 9.414374 2.165401 34 H 4.020360 3.298785 3.917584 11.044443 2.202767 35 H 2.764024 5.292033 7.051114 9.268232 2.818814 36 H 4.039423 5.459981 6.747357 11.021172 2.763028 37 H 3.252522 6.374582 7.829927 10.138486 3.497047 38 H 3.751702 1.945938 4.034373 9.612801 1.929712 39 H 5.198542 3.498035 4.753673 11.357117 2.708862 40 H 7.576365 5.866066 5.271760 15.004215 4.724331 41 H 7.518579 5.170316 5.458693 13.820472 4.711520 42 H 6.401222 3.227051 2.154068 12.969359 3.907832 43 H 3.358744 7.255677 8.681539 7.738353 5.765999 44 H 7.142043 2.102564 2.149592 12.017213 4.873372 45 H 4.093712 8.330655 10.071077 5.636206 7.081821 46 H 2.451912 5.724582 7.913616 5.653692 4.736407 47 H 5.836858 9.731919 11.644307 3.490803 8.861392 48 H 4.845713 7.640541 9.859510 3.491151 7.146730 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890130 18 C 3.665093 4.402280 5.860726 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525293 6.981923 5.317982 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153824 6.678344 8.287734 6.582850 4.722096 27 C 5.200120 5.759640 6.970125 5.365727 4.115427 28 C 7.343973 7.804673 9.381882 7.655474 5.970182 29 C 6.561706 7.031604 8.235463 6.632389 5.500954 30 C 7.521939 7.961405 9.361824 7.679717 6.298334 31 C 8.895120 9.283984 10.655551 8.982843 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186896 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703418 3.785472 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906709 40 H 5.162143 5.049916 3.426957 5.638169 6.479276 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968734 2.862451 3.710861 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798238 7.183158 6.978519 45 H 6.339606 6.865970 8.569706 6.883026 4.849191 46 H 4.546132 5.144286 6.109904 4.615920 3.708381 47 H 8.285432 8.716959 10.374170 8.627435 6.868294 48 H 7.026937 7.458817 8.474958 6.967901 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091332 6.838646 4.145976 4.710839 22 C 6.647813 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467749 9.231645 9.085137 25 C 4.601336 4.081842 7.278758 5.196790 4.729752 26 C 9.105951 9.076194 2.508230 10.472750 10.449038 27 C 8.052213 7.459981 2.478453 9.349471 8.834828 28 C 10.292109 10.056607 3.777494 11.648707 11.439541 29 C 9.368401 8.618605 3.758438 10.645419 9.979152 30 C 10.413023 9.855470 4.267171 11.730549 11.230192 31 C 11.752564 11.064295 5.695749 13.053176 12.426115 32 H 2.755112 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610846 5.446874 5.718830 34 H 2.909497 4.161984 4.710926 4.189727 5.156944 35 H 4.552307 3.809458 4.074758 5.574074 4.968763 36 H 3.364313 2.985235 5.339778 4.150928 3.836323 37 H 4.554219 4.615820 4.323929 5.523074 5.571903 38 H 3.982405 2.867093 4.857858 5.029802 4.179481 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346044 4.591603 7.107779 3.979088 5.090565 43 H 7.566524 8.278674 2.219611 8.920997 9.547907 44 H 5.482125 4.606844 7.994547 5.956912 5.141097 45 H 9.245346 9.484011 2.740932 10.617538 10.833433 46 H 7.273091 6.486963 2.665758 8.524206 7.850015 47 H 11.233637 11.093894 4.655401 12.600035 12.476182 48 H 9.695549 8.687896 4.628097 10.914039 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857931 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229562 7.998833 0.000000 26 C 8.954569 3.030228 11.058680 1.403573 9.168610 27 C 7.979772 3.768082 9.669153 1.403586 7.765794 28 C 10.001074 4.411828 12.147706 2.425106 10.003207 29 C 9.135283 4.951210 10.891635 2.425922 8.729801 30 C 10.085401 5.212706 12.075195 2.799659 9.806324 31 C 11.320487 6.617607 13.334540 4.228263 10.891840 32 H 4.797424 4.233918 4.856191 5.688927 5.924344 33 H 3.247619 3.774731 6.101612 4.628410 3.889821 34 H 2.645932 4.495237 5.140690 5.978548 4.132535 35 H 6.304371 4.871088 5.720394 4.863597 6.451912 36 H 5.961849 5.803232 4.323605 6.375080 6.415184 37 H 6.875981 4.698003 5.949085 5.370871 7.496779 38 H 3.671568 5.579668 5.076562 5.535315 3.129968 39 H 4.555888 7.206189 3.375134 7.309504 4.105552 40 H 4.635723 8.529856 2.164046 9.964686 5.930760 41 H 5.521437 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920717 4.803141 8.245155 3.149570 43 H 7.583071 1.081193 9.807263 2.945888 8.443057 44 H 3.134987 8.478672 5.778044 8.577852 1.081206 45 H 9.134356 2.739038 11.322262 2.164496 9.572925 46 H 7.321188 4.028625 8.747723 2.148060 6.997921 47 H 10.884327 5.077077 13.148078 3.409861 10.945919 48 H 9.437045 5.892744 11.026520 3.411013 8.802512 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810462 6.134055 8.076500 7.512416 8.386173 33 H 5.729727 4.906726 6.823006 6.145780 7.004456 34 H 7.021979 6.424143 8.241434 7.736850 8.559427 35 H 6.186990 4.660432 7.124835 5.841019 6.979148 36 H 7.660827 6.340009 8.715104 7.573972 8.679952 37 H 6.510576 5.574509 7.607190 6.818789 7.744347 38 H 6.873974 5.161441 7.720616 6.237162 7.446340 39 H 8.703661 6.880740 9.574882 7.945427 9.240760 40 H 11.149289 10.189556 12.374642 11.513539 12.544626 41 H 11.132864 9.363530 12.047630 10.425979 11.728995 42 H 9.277116 8.527520 10.405616 9.741029 10.619106 43 H 2.927950 4.310998 4.259808 5.312143 5.292810 44 H 9.750295 8.194440 10.476590 9.039901 10.153700 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319154 3.301867 0.000000 34 H 9.922267 2.578394 1.778530 0.000000 35 H 8.218469 3.061681 4.287972 4.726966 0.000000 36 H 9.954875 2.501473 4.742705 4.520646 1.775697 37 H 9.050307 2.484130 4.905696 4.855743 1.774315 38 H 8.611335 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489775 40 H 13.894239 4.521064 6.126064 4.663045 6.454482 41 H 12.859142 5.806977 6.570258 6.160507 5.525877 42 H 11.902053 4.726169 3.641576 2.544434 6.711304 43 H 6.626886 5.172553 4.590396 5.260760 5.933793 44 H 11.144845 6.857485 4.779709 5.184144 7.047405 45 H 4.583158 6.842908 5.942514 7.045543 6.646657 46 H 4.597876 5.562348 4.407729 5.911501 3.817321 47 H 2.673531 8.957455 7.718446 9.087715 8.140883 48 H 2.673378 8.041156 6.631882 8.262756 6.066180 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821385 0.000000 39 H 3.131074 4.670170 2.395806 0.000000 40 H 4.963720 6.182558 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732647 2.501317 4.303077 42 H 6.195784 7.015670 4.496993 5.225837 4.232031 43 H 6.849298 5.675186 6.556670 8.260947 9.374987 44 H 7.091292 8.242620 3.648784 4.462440 6.722098 45 H 7.969794 6.712203 7.409291 9.222962 11.206605 46 H 5.513276 4.975223 4.239792 5.852968 9.414976 47 H 9.700029 8.515736 8.756423 10.637377 13.289671 48 H 7.821498 7.238566 6.321512 7.909395 11.838697 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432561 7.585274 0.000000 44 H 5.411259 4.166686 9.274845 0.000000 45 H 11.589527 9.336352 2.281899 10.236967 0.000000 46 H 8.334111 7.931621 4.777173 7.398066 4.298749 47 H 13.104856 11.244277 4.716774 11.428452 2.459645 48 H 10.351439 10.131971 6.331940 8.992204 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058477711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515828862 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2773 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001222 -0.000001695 -0.000001311 2 9 0.000000823 -0.000001160 0.000001017 3 9 -0.000000586 0.000000900 0.000002600 4 8 -0.000000515 0.000000708 0.000000669 5 7 0.000000317 -0.000000525 0.000002318 6 7 0.000000068 -0.000000157 -0.000001362 7 7 -0.000000105 0.000000206 0.000002566 8 7 0.000000285 -0.000000588 0.000004088 9 7 -0.000000816 0.000001139 -0.000003252 10 6 -0.000000044 0.000000060 0.000000484 11 6 0.000000096 -0.000000188 -0.000000634 12 6 0.000000491 -0.000000715 0.000001178 13 6 -0.000000237 0.000000268 0.000001111 14 6 -0.000000371 0.000000540 -0.000001292 15 6 0.000000500 -0.000000596 -0.000001121 16 6 0.000000189 -0.000000315 0.000001157 17 6 -0.000000751 0.000001095 0.000001502 18 6 0.000000423 -0.000000721 -0.000001820 19 6 0.000000215 -0.000000150 0.000001880 20 6 -0.000000900 0.000001340 0.000001927 21 6 0.000000495 -0.000000783 0.000003023 22 6 0.000001106 -0.000001545 -0.000001811 23 6 -0.000000656 0.000000681 0.000002053 24 6 0.000000295 -0.000000315 -0.000002064 25 6 -0.000000198 0.000000249 0.000003560 26 6 0.000000586 -0.000000740 -0.000002672 27 6 -0.000000352 0.000000541 -0.000001961 28 6 0.000000282 -0.000000415 -0.000002912 29 6 -0.000000656 0.000000896 -0.000002144 30 6 -0.000000321 0.000000462 -0.000002741 31 6 -0.000000488 0.000000846 -0.000003020 32 1 0.000000529 -0.000000719 -0.000000576 33 1 0.000000554 -0.000000795 0.000000864 34 1 0.000000911 -0.000001289 0.000001049 35 1 -0.000000731 0.000001031 -0.000001266 36 1 -0.000000555 0.000000833 -0.000000858 37 1 -0.000000231 0.000000355 -0.000002021 38 1 -0.000000607 0.000000811 0.000001222 39 1 -0.000001130 0.000001588 0.000001288 40 1 0.000000409 -0.000000641 0.000001901 41 1 -0.000001425 0.000001980 0.000002167 42 1 0.000001052 -0.000001430 0.000002932 43 1 0.000001460 -0.000002087 -0.000002124 44 1 -0.000000532 0.000000722 0.000004098 45 1 0.000001035 -0.000001380 -0.000002954 46 1 -0.000000620 0.000000877 -0.000001372 47 1 0.000000570 -0.000000741 -0.000003449 48 1 -0.000001085 0.000001564 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004098 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000037 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 2.46D-11 DEPred=-1.81D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00220 0.00361 0.00374 0.00634 Eigenvalues --- 0.00685 0.01028 0.01262 0.01460 0.01539 Eigenvalues --- 0.01826 0.01892 0.01926 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02168 0.02173 0.02180 Eigenvalues --- 0.02187 0.02197 0.02207 0.02222 0.02229 Eigenvalues --- 0.02244 0.02252 0.02258 0.02272 0.02461 Eigenvalues --- 0.02498 0.02510 0.02793 0.03504 0.04050 Eigenvalues --- 0.04894 0.05082 0.05353 0.05627 0.05649 Eigenvalues --- 0.05680 0.05884 0.06263 0.06697 0.06816 Eigenvalues --- 0.07876 0.08429 0.08494 0.09191 0.12649 Eigenvalues --- 0.14301 0.14882 0.15579 0.15963 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16010 0.16021 Eigenvalues --- 0.16064 0.16113 0.16242 0.16361 0.17180 Eigenvalues --- 0.17724 0.20037 0.20659 0.21854 0.22023 Eigenvalues --- 0.22577 0.22775 0.23179 0.23937 0.24129 Eigenvalues --- 0.24433 0.24679 0.24929 0.25007 0.25089 Eigenvalues --- 0.25310 0.25577 0.25889 0.26598 0.27308 Eigenvalues --- 0.28143 0.28745 0.30506 0.31638 0.32152 Eigenvalues --- 0.32859 0.33693 0.34244 0.34452 0.34460 Eigenvalues --- 0.34570 0.34630 0.34885 0.35165 0.35340 Eigenvalues --- 0.35360 0.35432 0.35476 0.35530 0.35567 Eigenvalues --- 0.35587 0.35903 0.36033 0.36180 0.36475 Eigenvalues --- 0.36922 0.41355 0.42060 0.42353 0.42633 Eigenvalues --- 0.43191 0.44758 0.45029 0.45653 0.46202 Eigenvalues --- 0.46556 0.46889 0.47339 0.47489 0.47746 Eigenvalues --- 0.48659 0.49388 0.49682 0.50145 0.52360 Eigenvalues --- 0.52872 0.53803 0.55309 0.56387 0.60944 Eigenvalues --- 0.63365 0.66984 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.19606959D-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: 0.44561 0.55439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002693 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 -0.00000 2.65015 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1.92673 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 -0.00000 0.00000 -0.00000 0.00000 2.10851 A73 2.07365 -0.00000 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0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 -0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96706 -0.00000 -0.00004 -0.00000 -0.00004 -2.96710 D90 0.17661 -0.00000 -0.00004 -0.00000 -0.00004 0.17657 D91 0.18923 -0.00000 -0.00004 -0.00000 -0.00004 0.18919 D92 -2.95029 -0.00000 -0.00004 -0.00000 -0.00004 -2.95033 D93 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.049089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562400 -1.014995 1.752422 3 9 0 -6.953964 -0.905610 -1.479320 4 8 0 -0.769887 0.274422 -1.204637 5 7 0 -2.137345 1.986085 0.763345 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854319 2.696418 -0.350218 8 7 0 -3.725096 3.486002 0.631375 9 7 0 8.612475 0.930569 -1.744888 10 6 0 -1.497533 -0.216577 -0.102432 11 6 0 -0.873333 -1.583189 0.304558 12 6 0 -1.380408 0.793585 1.067046 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802351 -2.536706 -0.889501 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801757 0.468433 17 6 0 -3.417885 -0.209606 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274557 -0.972013 0.160030 20 6 0 -4.752576 -0.369365 -2.133832 21 6 0 -3.259345 2.458864 1.324980 22 6 0 2.411235 -1.234808 2.402463 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835244 3.584359 -0.383855 26 6 0 5.139126 -0.645842 1.221781 27 6 0 3.981909 -0.108054 -0.832020 28 6 0 6.341863 -0.258891 0.652611 29 6 0 5.179297 0.280059 -1.412970 30 6 0 6.366931 0.207640 -0.670669 31 6 0 7.604545 0.605912 -1.262785 32 1 0 -1.531695 -2.009325 1.068487 33 1 0 -0.329679 1.063316 1.196397 34 1 0 -1.763212 0.383645 2.000264 35 1 0 -0.133372 -2.135618 -1.652290 36 1 0 -1.793941 -2.674863 -1.328522 37 1 0 -0.424952 -3.511917 -0.571098 38 1 0 -0.984559 1.224249 -1.279151 39 1 0 -2.686338 0.080435 -2.518308 40 1 0 -5.988809 -1.266212 0.920313 41 1 0 -5.089215 -0.205169 -3.151712 42 1 0 -3.685193 2.035965 2.223798 43 1 0 3.094480 -1.210515 3.240057 44 1 0 -2.900069 4.327748 -1.166273 45 1 0 5.136997 -1.019457 2.240744 46 1 0 3.056240 -0.054335 -1.394945 47 1 0 7.263713 -0.320150 1.221970 48 1 0 5.202751 0.640936 -2.436288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998370 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819712 7 N 5.870437 4.594913 6.344750 2.787847 1.350815 8 N 7.094315 4.641356 5.845244 4.734812 2.188177 9 N 9.345412 12.815770 15.676610 9.420780 11.088912 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593840 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637179 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883532 3.513153 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143154 5.040682 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079524 6.601709 25 C 7.016881 5.123133 6.190616 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453744 7.751402 27 C 4.966722 8.026112 10.984007 4.781704 6.661522 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386913 12.191236 5.952833 7.821773 30 C 6.759673 10.293581 13.391769 7.157076 8.805792 31 C 8.184272 11.679874 14.638366 8.381192 10.045621 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242714 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960452 6.932770 2.532555 5.180698 36 H 4.822497 3.921074 5.456998 3.124470 5.120377 37 H 3.893423 4.634321 7.088419 3.854440 5.911095 38 H 5.145705 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370549 42 H 5.779749 3.089601 5.748983 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612439 44 H 7.958818 6.123917 6.627224 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959602 8.008249 46 H 4.892907 7.391561 10.046690 3.844938 5.982880 47 H 6.781244 10.861349 14.483855 8.413124 9.690663 48 H 7.109330 9.854707 12.292001 6.109312 8.119364 6 7 8 9 10 6 N 0.000000 7 N 5.116442 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705937 12.821564 0.000000 10 C 3.190636 2.945205 4.382875 10.306593 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381880 1.549781 13 C 4.631071 3.311404 4.125342 11.732351 1.531776 14 C 3.005328 5.364983 6.865020 10.069391 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500762 4.151339 4.295949 12.857703 2.570216 17 C 5.440478 3.593330 4.419223 12.084300 2.544849 18 C 1.375787 5.981899 7.792354 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145606 3.860762 20 C 6.782831 4.580415 4.854476 13.433752 3.839953 21 C 6.063983 2.199277 1.324018 12.357179 3.507060 22 C 2.314894 6.420806 7.942125 7.768188 4.752868 23 C 7.360571 5.196236 4.986550 14.383587 4.326882 24 C 2.448881 6.707904 8.676404 5.391770 5.483912 25 C 6.430245 1.323550 1.353589 11.829846 4.039280 26 C 3.734634 7.908865 9.797711 4.832220 6.781080 27 C 2.827770 6.492977 8.628829 4.832619 5.528866 28 C 4.870018 8.770229 10.740965 3.509772 7.875786 29 C 4.211876 7.512656 9.682233 3.509991 6.822332 30 C 5.063325 8.595676 10.690742 2.592111 7.896368 31 C 6.457771 9.730011 11.842446 1.163507 9.212531 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997235 2.717272 4.209217 9.414398 2.165401 34 H 4.020368 3.298785 3.917583 11.044463 2.202767 35 H 2.764021 5.292034 7.051114 9.268221 2.818814 36 H 4.039420 5.459980 6.747355 11.021161 2.763028 37 H 3.252516 6.374582 7.829926 10.138469 3.497047 38 H 3.751707 1.945939 4.034374 9.612815 1.929712 39 H 5.198541 3.498033 4.753673 11.357116 2.708862 40 H 7.576368 5.866063 5.271756 15.004220 4.724331 41 H 7.518579 5.170312 5.458691 13.820469 4.711520 42 H 6.401230 3.227051 2.154068 12.969387 3.907832 43 H 3.358744 7.255674 8.681538 7.738358 5.765997 44 H 7.142052 2.102564 2.149592 12.017249 4.873372 45 H 4.093718 8.330626 10.071044 5.636205 7.081813 46 H 2.451904 5.724656 7.913689 5.653692 4.736429 47 H 5.836861 9.731904 11.644291 3.490803 8.861387 48 H 4.845709 7.640610 9.859584 3.491151 7.146748 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525303 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678338 8.287732 6.582859 4.722098 27 C 5.200116 5.759674 6.970134 5.365706 4.115425 28 C 7.343974 7.804673 9.381881 7.655478 5.970183 29 C 6.561702 7.031637 8.235472 6.632368 5.500952 30 C 7.521938 7.961422 9.361828 7.679709 6.298334 31 C 8.895119 9.284003 10.655555 8.982833 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710861 6.238007 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339613 6.865949 8.569701 6.883047 4.849196 46 H 4.546125 5.144338 6.109918 4.615882 3.708377 47 H 8.285435 8.716950 10.374167 8.627445 6.868296 48 H 7.026931 7.458862 8.474970 6.967870 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091331 6.838653 4.145974 4.710838 22 C 6.647815 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231648 9.085137 25 C 4.601333 4.081839 7.278765 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472750 10.449035 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292110 10.056604 3.777494 11.648707 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979153 30 C 10.413029 9.855470 4.267171 11.730553 11.230192 31 C 11.752570 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909498 4.161984 4.710933 4.189727 5.156944 35 H 4.552304 3.809455 4.074757 5.574070 4.968760 36 H 3.364310 2.985234 5.339777 4.150924 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591604 7.107786 3.979088 5.090566 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482121 4.606840 7.994553 5.956907 5.141092 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273105 6.486972 2.665757 8.524216 7.850020 47 H 11.233636 11.093889 4.655401 12.600033 12.476178 48 H 9.695561 8.687903 4.628098 10.914048 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857944 2.536434 9.744888 0.000000 25 C 2.089669 7.649410 5.229558 7.998846 0.000000 26 C 8.954560 3.030227 11.058678 1.403573 9.168600 27 C 7.979816 3.768085 9.669158 1.403586 7.765844 28 C 10.001073 4.411828 12.147705 2.425106 10.003205 29 C 9.135329 4.951214 10.891638 2.425923 8.729854 30 C 10.085425 5.212708 12.075196 2.799659 9.806350 31 C 11.320515 6.617609 13.334541 4.228263 10.891871 32 H 4.797423 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628423 3.889821 34 H 2.645932 4.495238 5.140690 5.978559 4.132535 35 H 6.304372 4.871089 5.720390 4.863593 6.451912 36 H 5.961848 5.803233 4.323602 6.375077 6.415182 37 H 6.875980 4.698005 5.949083 5.370864 7.496779 38 H 3.671569 5.579665 5.076560 5.535321 3.129969 39 H 4.555888 7.206186 3.375134 7.309503 4.105550 40 H 4.635722 8.529859 2.164046 9.964689 5.930756 41 H 5.521437 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920717 4.803141 8.245168 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443055 44 H 3.134987 8.478670 5.778038 8.577866 1.081206 45 H 9.134326 2.739034 11.322260 2.164496 9.572893 46 H 7.321255 4.028629 8.747730 2.148060 6.997998 47 H 10.884313 5.077076 13.148076 3.409861 10.945903 48 H 9.437110 5.892748 11.026525 3.411013 8.802589 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729720 4.906768 6.823006 6.145821 7.004477 34 H 7.021975 6.424174 8.241435 7.736881 8.559444 35 H 6.186999 4.660407 7.124840 5.840996 6.979139 36 H 7.660835 6.339989 8.715108 7.573952 8.679944 37 H 6.510589 5.574476 7.607196 6.818757 7.744333 38 H 6.873966 5.161469 7.720613 6.237189 7.446351 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149290 10.189564 12.374644 11.513547 12.544631 41 H 11.132861 9.363530 12.047626 10.425978 11.728992 42 H 9.277108 8.527561 10.405616 9.741072 10.619129 43 H 2.927946 4.311005 4.259808 5.312150 5.292814 44 H 9.750285 8.194491 10.476588 9.039956 10.153728 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319177 3.301866 0.000000 34 H 9.922286 2.578393 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742705 4.520645 1.775697 37 H 9.050291 2.484130 4.905697 4.855743 1.774315 38 H 8.611348 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507653 4.621860 3.489773 40 H 13.894244 4.521065 6.126064 4.663045 6.454478 41 H 12.859139 5.806979 6.570258 6.160508 5.525873 42 H 11.902080 4.726168 3.641576 2.544433 6.711304 43 H 6.626891 5.172553 4.590394 5.260760 5.933794 44 H 11.144878 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842915 5.942487 7.045524 6.646678 46 H 4.597876 5.562341 4.407794 5.911547 3.817276 47 H 2.673531 8.957459 7.718434 9.087708 8.140895 48 H 2.673378 8.041150 6.631937 8.262797 6.066145 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670170 2.395803 0.000000 40 H 4.963715 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195782 7.015668 4.496994 5.225838 4.232031 43 H 6.849299 5.675188 6.556666 8.260943 9.374990 44 H 7.091290 8.242619 3.648784 4.462437 6.722093 45 H 7.969814 6.712235 7.409273 9.222957 11.206605 46 H 5.513242 4.975168 4.239840 5.852975 9.414987 47 H 9.700040 8.515752 8.756412 10.637371 13.289671 48 H 7.821468 7.238519 6.321552 7.909400 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411254 4.166685 9.274843 0.000000 45 H 11.589524 9.336324 2.281887 10.236933 0.000000 46 H 8.334112 7.931682 4.777181 7.398146 4.298749 47 H 13.104852 11.244264 4.716771 11.428434 2.459644 48 H 10.351439 10.132031 6.331949 8.992286 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055497485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512848692 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001195 -0.000001693 -0.000001365 2 9 0.000000800 -0.000001152 0.000000955 3 9 -0.000000651 0.000000894 0.000002581 4 8 -0.000000530 0.000000759 0.000000557 5 7 0.000000443 -0.000000533 0.000002182 6 7 0.000000160 -0.000000161 -0.000001329 7 7 -0.000000216 0.000000192 0.000002640 8 7 0.000000276 -0.000000374 0.000003862 9 7 -0.000000756 0.000001165 -0.000003270 10 6 -0.000000027 0.000000051 0.000000560 11 6 0.000000173 -0.000000207 -0.000000579 12 6 0.000000481 -0.000000691 0.000001160 13 6 -0.000000196 0.000000267 0.000001110 14 6 -0.000000381 0.000000542 -0.000001229 15 6 0.000000387 -0.000000615 -0.000001094 16 6 0.000000232 -0.000000350 0.000001346 17 6 -0.000000804 0.000001103 0.000001404 18 6 0.000000547 -0.000000693 -0.000001758 19 6 0.000000085 -0.000000144 0.000001774 20 6 -0.000000960 0.000001323 0.000001935 21 6 0.000000584 -0.000000886 0.000003086 22 6 0.000001113 -0.000001526 -0.000001917 23 6 -0.000000497 0.000000700 0.000002089 24 6 0.000000182 -0.000000316 -0.000002130 25 6 -0.000000188 0.000000194 0.000003638 26 6 0.000000555 -0.000000772 -0.000002727 27 6 -0.000000338 0.000000547 -0.000001813 28 6 0.000000324 -0.000000399 -0.000003013 29 6 -0.000000646 0.000000922 -0.000002119 30 6 -0.000000290 0.000000450 -0.000002704 31 6 -0.000000614 0.000000815 -0.000002986 32 1 0.000000504 -0.000000705 -0.000000573 33 1 0.000000539 -0.000000787 0.000000857 34 1 0.000000903 -0.000001310 0.000001075 35 1 -0.000000718 0.000001047 -0.000001287 36 1 -0.000000579 0.000000824 -0.000000881 37 1 -0.000000227 0.000000348 -0.000002033 38 1 -0.000000578 0.000000797 0.000001253 39 1 -0.000001121 0.000001585 0.000001288 40 1 0.000000432 -0.000000637 0.000001920 41 1 -0.000001405 0.000001975 0.000002195 42 1 0.000000985 -0.000001476 0.000003029 43 1 0.000001473 -0.000002073 -0.000002138 44 1 -0.000000542 0.000000707 0.000004120 45 1 0.000001032 -0.000001429 -0.000002929 46 1 -0.000000610 0.000000903 -0.000001387 47 1 0.000000556 -0.000000763 -0.000003455 48 1 -0.000001089 0.000001581 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -1.27D-11 DEPred=-2.05D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00247 0.00337 0.00364 0.00618 Eigenvalues --- 0.00685 0.01023 0.01237 0.01467 0.01538 Eigenvalues --- 0.01824 0.01891 0.01926 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02244 0.02253 0.02258 0.02272 0.02461 Eigenvalues --- 0.02499 0.02511 0.02792 0.03519 0.04032 Eigenvalues --- 0.04893 0.05044 0.05334 0.05619 0.05648 Eigenvalues --- 0.05681 0.05894 0.06260 0.06688 0.06824 Eigenvalues --- 0.07864 0.08434 0.08495 0.09180 0.12544 Eigenvalues --- 0.13725 0.14837 0.15567 0.15956 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16010 0.16021 Eigenvalues --- 0.16063 0.16114 0.16208 0.16364 0.17189 Eigenvalues --- 0.17678 0.20047 0.20680 0.21803 0.22009 Eigenvalues --- 0.22546 0.22760 0.23010 0.23886 0.24130 Eigenvalues --- 0.24388 0.24668 0.24929 0.25010 0.25080 Eigenvalues --- 0.25317 0.25587 0.25850 0.26497 0.27315 Eigenvalues --- 0.28166 0.28748 0.30515 0.31587 0.32098 Eigenvalues --- 0.32807 0.33684 0.34232 0.34425 0.34453 Eigenvalues --- 0.34497 0.34612 0.34893 0.35031 0.35340 Eigenvalues --- 0.35362 0.35415 0.35470 0.35530 0.35558 Eigenvalues --- 0.35563 0.35903 0.36026 0.36153 0.36450 Eigenvalues --- 0.36927 0.41085 0.41912 0.42286 0.42629 Eigenvalues --- 0.43203 0.44730 0.44908 0.45604 0.46167 Eigenvalues --- 0.46546 0.46724 0.47141 0.47446 0.47677 Eigenvalues --- 0.48346 0.49337 0.49694 0.49883 0.52368 Eigenvalues --- 0.52779 0.53761 0.55098 0.56388 0.60850 Eigenvalues --- 0.63301 0.66978 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.29826052D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45625426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 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-0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.633246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634613 2.626970 2 9 0 -3.562397 -1.014987 1.752427 3 9 0 -6.953967 -0.905609 -1.479309 4 8 0 -0.769887 0.274411 -1.204644 5 7 0 -2.137337 1.986086 0.763333 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854310 2.696413 -0.350234 8 7 0 -3.725083 3.486008 0.631359 9 7 0 8.612468 0.930593 -1.744879 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304560 12 6 0 -1.380402 0.793585 1.067038 13 6 0 -2.971692 -0.418614 -0.466268 14 6 0 -0.802355 -2.536715 -0.889495 15 6 0 0.488937 -1.406941 0.914057 16 6 0 -3.934269 -0.801754 0.468438 17 6 0 -3.417887 -0.209614 -1.772297 18 6 0 2.655410 -0.964872 1.078218 19 6 0 -5.274557 -0.972008 0.160038 20 6 0 -4.752580 -0.369372 -2.133828 21 6 0 -3.259334 2.458871 1.324967 22 6 0 2.411235 -1.234815 2.402463 23 6 0 -5.660631 -0.748167 -1.155015 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835232 3.584358 -0.383873 26 6 0 5.139127 -0.645871 1.221773 27 6 0 3.981900 -0.108020 -0.832007 28 6 0 6.341864 -0.258914 0.652604 29 6 0 5.179288 0.280099 -1.412955 30 6 0 6.366926 0.207652 -0.670664 31 6 0 7.604539 0.605930 -1.262778 32 1 0 -1.531698 -2.009325 1.068492 33 1 0 -0.329673 1.063313 1.196387 34 1 0 -1.763207 0.383651 2.000258 35 1 0 -0.133375 -2.135631 -1.652285 36 1 0 -1.793945 -2.674872 -1.328515 37 1 0 -0.424958 -3.511925 -0.571088 38 1 0 -0.984557 1.224238 -1.279160 39 1 0 -2.686342 0.080422 -2.518310 40 1 0 -5.988808 -1.266202 0.920324 41 1 0 -5.089220 -0.205180 -3.151708 42 1 0 -3.685183 2.035978 2.223788 43 1 0 3.094480 -1.210521 3.240057 44 1 0 -2.900056 4.327743 -1.166294 45 1 0 5.137003 -1.019515 2.240725 46 1 0 3.056229 -0.054279 -1.394924 47 1 0 7.263717 -0.320196 1.221955 48 1 0 5.202737 0.641003 -2.436263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466344 6.049072 2.944942 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819704 7 N 5.870443 4.594914 6.344752 2.787846 1.350815 8 N 7.094322 4.641359 5.845248 4.734812 2.188177 9 N 9.345411 12.815762 15.676609 9.420776 11.088891 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391457 2.828922 4.996973 15 C 1.749285 4.155694 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232852 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254454 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883539 3.513156 5.730097 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975862 7.622824 11.078319 5.079523 6.601699 25 C 7.016888 5.123136 6.190619 3.986861 2.087489 26 C 4.703081 8.725501 12.393799 6.453748 7.751406 27 C 4.966720 8.026102 10.984004 4.781694 6.661490 28 C 6.077430 9.993780 13.481186 7.369586 8.772065 29 C 6.285472 9.386903 12.191234 5.952824 7.821740 30 C 6.759672 10.293574 13.391768 7.157073 8.805774 31 C 8.184271 11.679867 14.638366 8.381187 10.045601 32 H 2.797564 2.362248 6.091838 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565366 2.075257 34 H 3.292184 2.292312 6.380719 3.357084 2.058581 35 H 4.400364 4.960454 6.932774 2.532554 5.180697 36 H 4.822495 3.921077 5.457001 3.124468 5.120378 37 H 3.893418 4.634322 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341149 0.976631 2.465987 39 H 6.426537 4.495174 4.501601 2.331555 3.834337 40 H 6.972099 2.577397 2.611474 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370550 42 H 5.779755 3.089603 5.748985 4.832827 2.128672 43 H 2.449533 6.823877 11.105706 6.074021 6.612441 44 H 7.958825 6.123920 6.627229 4.579148 3.128667 45 H 4.435732 8.713095 12.650818 6.959609 8.008267 46 H 4.892905 7.391548 10.046687 3.844920 5.982833 47 H 6.781245 10.861348 14.483856 8.413129 9.690670 48 H 7.109329 9.854695 12.291999 6.109298 8.119319 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705914 12.821537 0.000000 10 C 3.190633 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570202 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311405 4.125343 11.732347 1.531776 14 C 3.005331 5.364983 6.865021 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151340 4.295952 12.857698 2.570216 17 C 5.440478 3.593332 4.419225 12.084298 2.544849 18 C 1.375787 5.981894 7.792349 6.859242 4.381873 19 C 6.831899 5.041407 4.743092 14.145602 3.860762 20 C 6.782831 4.580417 4.854479 13.433752 3.839953 21 C 6.063976 2.199276 1.324018 12.357155 3.507060 22 C 2.314894 6.420808 7.942127 7.768186 4.752870 23 C 7.360570 5.196238 4.986554 14.383586 4.326882 24 C 2.448881 6.707894 8.676393 5.391769 5.483909 25 C 6.430237 1.323550 1.353589 11.829820 4.039280 26 C 3.734632 7.908871 9.797716 4.832220 6.781081 27 C 2.827773 6.492943 8.628793 4.832619 5.528855 28 C 4.870017 8.770229 10.740964 3.509772 7.875786 29 C 4.211878 7.512620 9.682194 3.509991 6.822322 30 C 5.063325 8.595658 10.690721 2.592111 7.896363 31 C 6.457772 9.729989 11.842421 1.163507 9.212525 32 H 3.327925 4.925529 5.933018 10.929879 2.141533 33 H 2.997226 2.717272 4.209217 9.414380 2.165401 34 H 4.020362 3.298785 3.917584 11.044447 2.202766 35 H 2.764024 5.292033 7.051115 9.268229 2.818814 36 H 4.039422 5.459980 6.747357 11.021169 2.763028 37 H 3.252521 6.374582 7.829928 10.138482 3.497047 38 H 3.751703 1.945938 4.034373 9.612804 1.929712 39 H 5.198542 3.498034 4.753674 11.357116 2.708862 40 H 7.576366 5.866064 5.271760 15.004215 4.724331 41 H 7.518579 5.170314 5.458693 13.820471 4.711520 42 H 6.401223 3.227051 2.154068 12.969364 3.907832 43 H 3.358744 7.255677 8.681540 7.738355 5.765999 44 H 7.142045 2.102564 2.149591 12.017221 4.873372 45 H 4.093714 8.330646 10.071065 5.636206 7.081819 46 H 2.451909 5.724603 7.913636 5.653692 4.736413 47 H 5.836859 9.731913 11.644299 3.490803 8.861390 48 H 4.845711 7.640559 9.859529 3.491151 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153825 6.678342 8.287733 6.582853 4.722096 27 C 5.200119 5.759649 6.970127 5.365721 4.115426 28 C 7.343973 7.804672 9.381881 7.655475 5.970182 29 C 6.561704 7.031612 8.235465 6.632383 5.500953 30 C 7.521939 7.961408 9.361825 7.679715 6.298334 31 C 8.895120 9.283988 10.655551 8.982840 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710862 6.238008 5.567079 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798237 7.183157 6.978520 45 H 6.339608 6.865963 8.569704 6.883033 4.849193 46 H 4.546130 5.144300 6.109907 4.615909 3.708379 47 H 8.285433 8.716955 10.374169 8.627438 6.868294 48 H 7.026935 7.458829 8.474960 6.967892 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091332 6.838648 4.145976 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709289 1.467749 9.231645 9.085137 25 C 4.601336 4.081841 7.278760 5.196789 4.729751 26 C 9.105951 9.076193 2.508231 10.472749 10.449037 27 C 8.052215 7.459982 2.478453 9.349473 8.834828 28 C 10.292109 10.056606 3.777494 11.648706 11.439540 29 C 9.368403 8.618606 3.758438 10.645420 9.979152 30 C 10.413024 9.855469 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426115 32 H 2.755112 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189726 5.156943 35 H 4.552306 3.809457 4.074758 5.574073 4.968763 36 H 3.364312 2.985235 5.339778 4.150927 3.836323 37 H 4.554219 4.615819 4.323929 5.523073 5.571903 38 H 3.982405 2.867091 4.857859 5.029801 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591604 7.107781 3.979090 5.090566 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482124 4.606843 7.994549 5.956910 5.141095 45 H 9.245345 9.484010 2.740933 10.617538 10.833432 46 H 7.273094 6.486965 2.665758 8.524208 7.850016 47 H 11.233636 11.093892 4.655401 12.600034 12.476181 48 H 9.695552 8.687898 4.628097 10.914041 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857933 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229561 7.998836 0.000000 26 C 8.954565 3.030228 11.058679 1.403573 9.168606 27 C 7.979784 3.768083 9.669154 1.403586 7.765808 28 C 10.001071 4.411828 12.147705 2.425106 10.003205 29 C 9.135295 4.951211 10.891635 2.425923 8.729815 30 C 10.085406 5.212706 12.075194 2.799659 9.806329 31 C 11.320493 6.617608 13.334539 4.228263 10.891847 32 H 4.797425 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628413 3.889821 34 H 2.645932 4.495238 5.140689 5.978551 4.132535 35 H 6.304372 4.871088 5.720393 4.863596 6.451912 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949085 5.370869 7.496779 38 H 3.671568 5.579668 5.076561 5.535317 3.129968 39 H 4.555889 7.206188 3.375134 7.309504 4.105551 40 H 4.635724 8.529857 2.164046 9.964686 5.930759 41 H 5.521438 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920717 4.803142 8.245158 3.149570 43 H 7.583071 1.081193 9.807264 2.945889 8.443057 44 H 3.134987 8.478673 5.778042 8.577855 1.081206 45 H 9.134345 2.739037 11.322261 2.164496 9.572914 46 H 7.321207 4.028626 8.747725 2.148060 6.997943 47 H 10.884320 5.077077 13.148077 3.409861 10.945912 48 H 9.437062 5.892745 11.026521 3.411013 8.802533 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810463 6.134054 8.076501 7.512414 8.386173 33 H 5.729724 4.906737 6.823004 6.145791 7.004461 34 H 7.021978 6.424151 8.241433 7.736859 8.559431 35 H 6.186993 4.660425 7.124837 5.841012 6.979146 36 H 7.660829 6.340003 8.715106 7.573966 8.679949 37 H 6.510581 5.574500 7.607193 6.818780 7.744343 38 H 6.873971 5.161449 7.720615 6.237169 7.446342 39 H 8.703660 6.880740 9.574881 7.945427 9.240760 40 H 11.149289 10.189557 12.374642 11.513541 12.544626 41 H 11.132863 9.363530 12.047629 10.425978 11.728994 42 H 9.277112 8.527530 10.405614 9.741040 10.619111 43 H 2.927949 4.311001 4.259808 5.312146 5.292811 44 H 9.750291 8.194453 10.476588 9.039915 10.153706 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301867 0.000000 34 H 9.922272 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611338 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489775 40 H 13.894240 4.521064 6.126064 4.663044 6.454481 41 H 12.859140 5.806978 6.570258 6.160507 5.525876 42 H 11.902059 4.726170 3.641576 2.544434 6.711305 43 H 6.626888 5.172553 4.590397 5.260761 5.933793 44 H 11.144852 6.857485 4.779710 5.184144 7.047405 45 H 4.583158 6.842910 5.942505 7.045537 6.646664 46 H 4.597876 5.562346 4.407747 5.911514 3.817308 47 H 2.673531 8.957456 7.718441 9.087712 8.140887 48 H 2.673378 8.041154 6.631897 8.262767 6.066170 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670170 2.395804 0.000000 40 H 4.963719 6.182557 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732646 2.501317 4.303077 42 H 6.195784 7.015670 4.496994 5.225838 4.232033 43 H 6.849298 5.675186 6.556670 8.260946 9.374988 44 H 7.091291 8.242620 3.648783 4.462439 6.722097 45 H 7.969801 6.712214 7.409286 9.222961 11.206605 46 H 5.513266 4.975207 4.239806 5.852970 9.414979 47 H 9.700033 8.515742 8.756419 10.637375 13.289670 48 H 7.821489 7.238553 6.321523 7.909396 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411257 4.166685 9.274846 0.000000 45 H 11.589526 9.336342 2.281895 10.236956 0.000000 46 H 8.334111 7.931638 4.777176 7.398089 4.298749 47 H 13.104855 11.244271 4.716773 11.428445 2.459645 48 H 10.351438 10.131987 6.331943 8.992226 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057714393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515065598 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001221 -0.000001698 -0.000001315 2 9 0.000000808 -0.000001160 0.000001000 3 9 -0.000000616 0.000000897 0.000002589 4 8 -0.000000526 0.000000726 0.000000628 5 7 0.000000324 -0.000000515 0.000002317 6 7 0.000000058 -0.000000189 -0.000001377 7 7 -0.000000095 0.000000194 0.000002558 8 7 0.000000305 -0.000000549 0.000004023 9 7 -0.000000750 0.000001160 -0.000003277 10 6 -0.000000039 0.000000062 0.000000485 11 6 0.000000126 -0.000000230 -0.000000591 12 6 0.000000489 -0.000000715 0.000001168 13 6 -0.000000233 0.000000257 0.000001126 14 6 -0.000000379 0.000000549 -0.000001259 15 6 0.000000483 -0.000000568 -0.000001145 16 6 0.000000214 -0.000000320 0.000001198 17 6 -0.000000763 0.000001100 0.000001472 18 6 0.000000440 -0.000000707 -0.000001794 19 6 0.000000168 -0.000000151 0.000001847 20 6 -0.000000908 0.000001341 0.000001921 21 6 0.000000504 -0.000000805 0.000003038 22 6 0.000001089 -0.000001545 -0.000001808 23 6 -0.000000602 0.000000681 0.000002081 24 6 0.000000259 -0.000000307 -0.000002087 25 6 -0.000000231 0.000000257 0.000003600 26 6 0.000000656 -0.000000752 -0.000002658 27 6 -0.000000334 0.000000569 -0.000001976 28 6 0.000000316 -0.000000342 -0.000003100 29 6 -0.000000508 0.000000900 -0.000002073 30 6 -0.000000218 0.000000478 -0.000002761 31 6 -0.000000796 0.000000755 -0.000002887 32 1 0.000000522 -0.000000710 -0.000000583 33 1 0.000000550 -0.000000786 0.000000859 34 1 0.000000917 -0.000001290 0.000001064 35 1 -0.000000724 0.000001038 -0.000001279 36 1 -0.000000560 0.000000830 -0.000000866 37 1 -0.000000231 0.000000357 -0.000002027 38 1 -0.000000590 0.000000803 0.000001239 39 1 -0.000001135 0.000001587 0.000001288 40 1 0.000000417 -0.000000641 0.000001906 41 1 -0.000001420 0.000001980 0.000002176 42 1 0.000001039 -0.000001446 0.000002950 43 1 0.000001476 -0.000002082 -0.000002124 44 1 -0.000000528 0.000000713 0.000004104 45 1 0.000001016 -0.000001393 -0.000002933 46 1 -0.000000632 0.000000869 -0.000001379 47 1 0.000000529 -0.000000744 -0.000003439 48 1 -0.000001109 0.000001542 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000039 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= -5.46D-12 DEPred=-2.63D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00220 0.00360 0.00388 0.00635 Eigenvalues --- 0.00682 0.01025 0.01263 0.01460 0.01539 Eigenvalues --- 0.01826 0.01894 0.01927 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02187 0.02197 0.02207 0.02222 0.02230 Eigenvalues --- 0.02245 0.02253 0.02259 0.02272 0.02458 Eigenvalues --- 0.02499 0.02510 0.02794 0.03509 0.04047 Eigenvalues --- 0.04893 0.05070 0.05362 0.05628 0.05650 Eigenvalues --- 0.05680 0.05887 0.06267 0.06699 0.06819 Eigenvalues --- 0.07865 0.08439 0.08512 0.09193 0.12648 Eigenvalues --- 0.14271 0.14838 0.15585 0.15962 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16011 0.16023 Eigenvalues --- 0.16069 0.16118 0.16240 0.16362 0.17181 Eigenvalues --- 0.17736 0.20074 0.20690 0.21848 0.22017 Eigenvalues --- 0.22571 0.22773 0.23159 0.23941 0.24133 Eigenvalues --- 0.24441 0.24686 0.24933 0.25009 0.25100 Eigenvalues --- 0.25317 0.25611 0.25891 0.26577 0.27341 Eigenvalues --- 0.28159 0.28744 0.30553 0.31653 0.32152 Eigenvalues --- 0.32865 0.33707 0.34248 0.34452 0.34459 Eigenvalues --- 0.34573 0.34627 0.34889 0.35147 0.35340 Eigenvalues --- 0.35362 0.35432 0.35476 0.35536 0.35570 Eigenvalues --- 0.35594 0.35906 0.36035 0.36171 0.36479 Eigenvalues --- 0.36957 0.41271 0.41968 0.42335 0.42906 Eigenvalues --- 0.43231 0.44764 0.45010 0.45679 0.46148 Eigenvalues --- 0.46560 0.46914 0.47331 0.47490 0.47738 Eigenvalues --- 0.48733 0.49394 0.49720 0.50155 0.52383 Eigenvalues --- 0.52897 0.53806 0.55329 0.56405 0.60997 Eigenvalues --- 0.63363 0.67058 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.34080093D-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: 0.22405 0.77595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001488 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.252590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634607 2.626970 2 9 0 -3.562399 -1.014994 1.752423 3 9 0 -6.953964 -0.905610 -1.479318 4 8 0 -0.769887 0.274419 -1.204638 5 7 0 -2.137343 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696417 -0.350222 8 7 0 -3.725093 3.486003 0.631371 9 7 0 8.612473 0.930575 -1.744886 10 6 0 -1.497532 -0.216578 -0.102432 11 6 0 -0.873334 -1.583190 0.304558 12 6 0 -1.380406 0.793585 1.067044 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536708 -0.889500 15 6 0 0.488938 -1.406938 0.914056 16 6 0 -3.934270 -0.801756 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972012 0.160032 20 6 0 -4.752577 -0.369367 -2.133831 21 6 0 -3.259342 2.458865 1.324977 22 6 0 2.411235 -1.234809 2.402463 23 6 0 -5.660629 -0.748166 -1.155021 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835241 3.584358 -0.383859 26 6 0 5.139126 -0.645849 1.221779 27 6 0 3.981907 -0.108047 -0.832017 28 6 0 6.341863 -0.258896 0.652610 29 6 0 5.179295 0.280068 -1.412967 30 6 0 6.366930 0.207643 -0.670668 31 6 0 7.604544 0.605916 -1.262783 32 1 0 -1.531696 -2.009325 1.068489 33 1 0 -0.329678 1.063315 1.196395 34 1 0 -1.763211 0.383647 2.000263 35 1 0 -0.133373 -2.135621 -1.652289 36 1 0 -1.793942 -2.674865 -1.328520 37 1 0 -0.424954 -3.511918 -0.571096 38 1 0 -0.984559 1.224246 -1.279153 39 1 0 -2.686339 0.080432 -2.518309 40 1 0 -5.988808 -1.266210 0.920316 41 1 0 -5.089216 -0.205171 -3.151711 42 1 0 -3.685191 2.035968 2.223796 43 1 0 3.094480 -1.210516 3.240057 44 1 0 -2.900066 4.327747 -1.166278 45 1 0 5.136999 -1.019470 2.240740 46 1 0 3.056238 -0.054322 -1.394940 47 1 0 7.263714 -0.320160 1.221967 48 1 0 5.202748 0.640951 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546387 4.266723 6.301646 0.000000 5 N 4.998371 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819710 7 N 5.870438 4.594913 6.344751 2.787847 1.350815 8 N 7.094317 4.641357 5.845244 4.734812 2.188177 9 N 9.345412 12.815768 15.676609 9.420779 11.088907 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112570 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513154 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143153 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079523 6.601706 25 C 7.016882 5.123134 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453745 7.751403 27 C 4.966721 8.026110 10.984006 4.781701 6.661515 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386911 12.191236 5.952831 7.821765 30 C 6.759673 10.293579 13.391768 7.157075 8.805788 31 C 8.184272 11.679872 14.638366 8.381190 10.045616 32 H 2.797565 2.362248 6.091839 3.311034 4.052558 33 H 3.242716 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292313 6.380720 3.357084 2.058581 35 H 4.400366 4.960453 6.932771 2.532555 5.180698 36 H 4.822497 3.921074 5.456999 3.124470 5.120378 37 H 3.893422 4.634322 7.088420 3.854440 5.911095 38 H 5.145706 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370549 42 H 5.779751 3.089601 5.748983 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074017 6.612439 44 H 7.958819 6.123918 6.627225 4.579148 3.128667 45 H 4.435731 8.713093 12.650818 6.959603 8.008253 46 H 4.892906 7.391558 10.046689 3.844934 5.982870 47 H 6.781244 10.861348 14.483855 8.413125 9.690664 48 H 7.109330 9.854704 12.292001 6.109309 8.119354 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602850 10.705932 12.821558 0.000000 10 C 3.190635 2.945205 4.382875 10.306591 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570207 2.419505 3.596732 10.381876 1.549781 13 C 4.631071 3.311404 4.125342 11.732349 1.531776 14 C 3.005328 5.364983 6.865020 10.069392 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500762 4.151339 4.295949 12.857702 2.570216 17 C 5.440478 3.593330 4.419223 12.084299 2.544849 18 C 1.375787 5.981898 7.792353 6.859242 4.381874 19 C 6.831900 5.041405 4.743089 14.145605 3.860762 20 C 6.782831 4.580415 4.854476 13.433751 3.839953 21 C 6.063981 2.199276 1.324018 12.357173 3.507060 22 C 2.314894 6.420806 7.942126 7.768187 4.752869 23 C 7.360571 5.196236 4.986551 14.383587 4.326882 24 C 2.448881 6.707902 8.676402 5.391770 5.483912 25 C 6.430243 1.323550 1.353589 11.829840 4.039280 26 C 3.734634 7.908867 9.797712 4.832220 6.781080 27 C 2.827771 6.492969 8.628821 4.832619 5.528863 28 C 4.870018 8.770229 10.740965 3.509772 7.875786 29 C 4.211877 7.512648 9.682224 3.509991 6.822330 30 C 5.063325 8.595672 10.690738 2.592111 7.896367 31 C 6.457771 9.730006 11.842440 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997233 2.717273 4.209218 9.414394 2.165401 34 H 4.020367 3.298785 3.917584 11.044459 2.202767 35 H 2.764022 5.292033 7.051114 9.268223 2.818814 36 H 4.039421 5.459980 6.747356 11.021163 2.763028 37 H 3.252517 6.374582 7.829926 10.138472 3.497047 38 H 3.751706 1.945939 4.034374 9.612813 1.929712 39 H 5.198542 3.498033 4.753673 11.357116 2.708862 40 H 7.576367 5.866063 5.271757 15.004219 4.724331 41 H 7.518579 5.170312 5.458691 13.820469 4.711520 42 H 6.401228 3.227051 2.154068 12.969382 3.907832 43 H 3.358744 7.255675 8.681538 7.738357 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093717 8.330630 10.071049 5.636205 7.081815 46 H 2.451906 5.724644 7.913677 5.653692 4.736425 47 H 5.836861 9.731906 11.644293 3.490803 8.861388 48 H 4.845709 7.640599 9.859572 3.491151 7.146745 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525302 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678339 8.287732 6.582857 4.722097 27 C 5.200117 5.759668 6.970133 5.365709 4.115425 28 C 7.343974 7.804673 9.381881 7.655477 5.970183 29 C 6.561703 7.031631 8.235470 6.632371 5.500953 30 C 7.521938 7.961419 9.361827 7.679710 6.298334 31 C 8.895119 9.283999 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339612 6.865952 8.569701 6.883044 4.849195 46 H 4.546126 5.144329 6.109915 4.615888 3.708377 47 H 8.285434 8.716951 10.374167 8.627444 6.868296 48 H 7.026932 7.458854 8.474968 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091331 6.838652 4.145974 4.710838 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601334 4.081839 7.278764 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449036 27 C 8.052221 7.459984 2.478453 9.349477 8.834830 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368409 8.618609 3.758438 10.645424 9.979153 30 C 10.413028 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828912 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909497 4.161984 4.710932 4.189727 5.156944 35 H 4.552305 3.809455 4.074757 5.574071 4.968760 36 H 3.364310 2.985234 5.339777 4.150925 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591604 7.107785 3.979089 5.090566 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482122 4.606840 7.994552 5.956907 5.141092 45 H 9.245343 9.484007 2.740933 10.617537 10.833430 46 H 7.273102 6.486970 2.665758 8.524214 7.850019 47 H 11.233636 11.093890 4.655401 12.600033 12.476179 48 H 9.695559 8.687902 4.628098 10.914046 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857942 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998844 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168602 27 C 7.979809 3.768085 9.669157 1.403586 7.765836 28 C 10.001072 4.411828 12.147705 2.425106 10.003205 29 C 9.135322 4.951213 10.891638 2.425923 8.729845 30 C 10.085421 5.212707 12.075195 2.799659 9.806346 31 C 11.320510 6.617609 13.334540 4.228263 10.891865 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628421 3.889821 34 H 2.645932 4.495238 5.140690 5.978557 4.132535 35 H 6.304372 4.871089 5.720391 4.863594 6.451912 36 H 5.961848 5.803233 4.323603 6.375077 6.415182 37 H 6.875981 4.698004 5.949084 5.370865 7.496779 38 H 3.671569 5.579665 5.076560 5.535320 3.129969 39 H 4.555888 7.206186 3.375134 7.309503 4.105550 40 H 4.635722 8.529858 2.164046 9.964689 5.930756 41 H 5.521437 9.389663 2.146654 9.745894 5.205953 42 H 1.080770 6.920717 4.803141 8.245166 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478671 5.778038 8.577863 1.081206 45 H 9.134330 2.739035 11.322260 2.164496 9.572898 46 H 7.321244 4.028628 8.747729 2.148060 6.997986 47 H 10.884315 5.077076 13.148076 3.409861 10.945905 48 H 9.437100 5.892747 11.026524 3.411013 8.802576 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729721 4.906761 6.823005 6.145814 7.004474 34 H 7.021976 6.424169 8.241435 7.736876 8.559441 35 H 6.186998 4.660411 7.124839 5.840999 6.979140 36 H 7.660833 6.339992 8.715108 7.573955 8.679945 37 H 6.510587 5.574482 7.607195 6.818762 7.744335 38 H 6.873968 5.161464 7.720613 6.237185 7.446349 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149290 10.189562 12.374644 11.513545 12.544630 41 H 11.132861 9.363530 12.047627 10.425978 11.728993 42 H 9.277109 8.527554 10.405616 9.741065 10.619125 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750286 8.194483 10.476588 9.039947 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319173 3.301866 0.000000 34 H 9.922283 2.578394 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726967 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454479 41 H 12.859139 5.806979 6.570258 6.160507 5.525874 42 H 11.902075 4.726169 3.641576 2.544433 6.711304 43 H 6.626890 5.172553 4.590394 5.260761 5.933794 44 H 11.144872 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842914 5.942491 7.045527 6.646675 46 H 4.597876 5.562342 4.407783 5.911540 3.817283 47 H 2.673530 8.957458 7.718436 9.087709 8.140893 48 H 2.673378 8.041151 6.631928 8.262791 6.066151 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670170 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496994 5.225838 4.232032 43 H 6.849298 5.675188 6.556667 8.260944 9.374990 44 H 7.091290 8.242619 3.648784 4.462437 6.722094 45 H 7.969811 6.712230 7.409276 9.222958 11.206605 46 H 5.513248 4.975177 4.239833 5.852974 9.414985 47 H 9.700038 8.515750 8.756414 10.637372 13.289671 48 H 7.821473 7.238527 6.321546 7.909399 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411254 4.166685 9.274844 0.000000 45 H 11.589525 9.336328 2.281889 10.236938 0.000000 46 H 8.334112 7.931672 4.777180 7.398133 4.298749 47 H 13.104852 11.244266 4.716771 11.428437 2.459644 48 H 10.351439 10.132021 6.331947 8.992272 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056177877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513529074 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3345 2941. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001214 -0.000001693 -0.000001360 2 9 0.000000810 -0.000001160 0.000001001 3 9 -0.000000640 0.000000896 0.000002585 4 8 -0.000000537 0.000000749 0.000000562 5 7 0.000000329 -0.000000467 0.000002227 6 7 0.000000108 -0.000000176 -0.000001375 7 7 -0.000000167 0.000000197 0.000002596 8 7 0.000000253 -0.000000451 0.000003979 9 7 -0.000000781 0.000001151 -0.000003259 10 6 -0.000000031 0.000000046 0.000000556 11 6 0.000000160 -0.000000217 -0.000000603 12 6 0.000000487 -0.000000712 0.000001166 13 6 -0.000000186 0.000000269 0.000001091 14 6 -0.000000378 0.000000553 -0.000001236 15 6 0.000000431 -0.000000592 -0.000001096 16 6 0.000000216 -0.000000336 0.000001274 17 6 -0.000000790 0.000001102 0.000001429 18 6 0.000000516 -0.000000687 -0.000001775 19 6 0.000000073 -0.000000145 0.000001767 20 6 -0.000000950 0.000001324 0.000001943 21 6 0.000000583 -0.000000901 0.000003101 22 6 0.000001090 -0.000001547 -0.000001835 23 6 -0.000000508 0.000000692 0.000002105 24 6 0.000000249 -0.000000306 -0.000002113 25 6 -0.000000128 0.000000190 0.000003576 26 6 0.000000557 -0.000000772 -0.000002697 27 6 -0.000000366 0.000000540 -0.000001840 28 6 0.000000300 -0.000000395 -0.000003001 29 6 -0.000000618 0.000000921 -0.000002127 30 6 -0.000000268 0.000000460 -0.000002725 31 6 -0.000000585 0.000000829 -0.000002999 32 1 0.000000502 -0.000000709 -0.000000567 33 1 0.000000541 -0.000000783 0.000000858 34 1 0.000000910 -0.000001304 0.000001068 35 1 -0.000000725 0.000001042 -0.000001278 36 1 -0.000000573 0.000000827 -0.000000876 37 1 -0.000000228 0.000000350 -0.000002031 38 1 -0.000000574 0.000000801 0.000001254 39 1 -0.000001128 0.000001582 0.000001292 40 1 0.000000435 -0.000000636 0.000001916 41 1 -0.000001408 0.000001977 0.000002190 42 1 0.000001005 -0.000001453 0.000002985 43 1 0.000001475 -0.000002075 -0.000002143 44 1 -0.000000545 0.000000727 0.000004100 45 1 0.000001026 -0.000001422 -0.000002946 46 1 -0.000000622 0.000000898 -0.000001386 47 1 0.000000564 -0.000000761 -0.000003447 48 1 -0.000001095 0.000001576 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001413 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 0.000000006 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 4.87D-11 DEPred=-1.25D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00235 0.00345 0.00362 0.00618 Eigenvalues --- 0.00684 0.01022 0.01235 0.01467 0.01539 Eigenvalues --- 0.01824 0.01892 0.01926 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02177 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02225 Eigenvalues --- 0.02244 0.02253 0.02258 0.02272 0.02459 Eigenvalues --- 0.02501 0.02511 0.02792 0.03521 0.04033 Eigenvalues --- 0.04894 0.05049 0.05339 0.05619 0.05650 Eigenvalues --- 0.05681 0.05896 0.06265 0.06688 0.06826 Eigenvalues --- 0.07856 0.08444 0.08492 0.09179 0.12524 Eigenvalues --- 0.13679 0.14814 0.15583 0.15958 0.15996 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16023 Eigenvalues --- 0.16068 0.16116 0.16203 0.16365 0.17190 Eigenvalues --- 0.17690 0.20074 0.20697 0.21841 0.22000 Eigenvalues --- 0.22544 0.22765 0.23008 0.23880 0.24143 Eigenvalues --- 0.24403 0.24669 0.24927 0.25010 0.25089 Eigenvalues --- 0.25319 0.25598 0.25847 0.26485 0.27312 Eigenvalues --- 0.28167 0.28756 0.30561 0.31601 0.32101 Eigenvalues --- 0.32801 0.33692 0.34233 0.34425 0.34452 Eigenvalues --- 0.34512 0.34611 0.34892 0.35043 0.35338 Eigenvalues --- 0.35362 0.35407 0.35466 0.35526 0.35557 Eigenvalues --- 0.35569 0.35905 0.36028 0.36145 0.36460 Eigenvalues --- 0.36914 0.41114 0.41964 0.42305 0.42706 Eigenvalues --- 0.43230 0.44710 0.44916 0.45634 0.46073 Eigenvalues --- 0.46536 0.46706 0.47078 0.47442 0.47675 Eigenvalues --- 0.48379 0.49306 0.49699 0.49892 0.52382 Eigenvalues --- 0.52773 0.53774 0.55088 0.56395 0.60859 Eigenvalues --- 0.63294 0.66961 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.87173769D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38443349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000325 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 0.00000 0.00000 0.00000 0.00000 1.06779 D12 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D13 1.94645 0.00000 0.00000 0.00000 0.00000 1.94646 D14 -2.25698 0.00000 0.00000 0.00000 0.00000 -2.25698 D15 -0.18900 0.00000 0.00000 0.00000 0.00000 -0.18900 D16 -0.02051 -0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99360 0.00000 0.00000 -0.00000 -0.00000 -2.99360 D19 0.15651 0.00000 0.00000 -0.00000 -0.00000 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 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1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 -0.00000 0.00000 0.00000 0.00000 2.17548 D54 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 0.00000 0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 D64 -1.25060 0.00000 0.00000 0.00000 0.00000 -1.25060 D65 -2.23747 0.00000 0.00000 0.00000 0.00000 -2.23747 D66 0.91555 0.00000 0.00000 0.00000 0.00000 0.91555 D67 -0.15484 0.00000 0.00000 0.00000 0.00000 -0.15484 D68 2.99818 0.00000 0.00000 0.00000 0.00000 2.99818 D69 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 0.00000 0.00000 0.00000 0.00000 -2.96709 D90 0.17658 0.00000 0.00000 0.00000 0.00000 0.17658 D91 0.18919 0.00000 0.00000 0.00000 0.00000 0.18920 D92 -2.95032 0.00000 0.00000 0.00000 0.00000 -2.95032 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.037202D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634608 2.626970 2 9 0 -3.562399 -1.014992 1.752424 3 9 0 -6.953965 -0.905610 -1.479316 4 8 0 -0.769887 0.274417 -1.204640 5 7 0 -2.137342 1.986085 0.763340 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350225 8 7 0 -3.725091 3.486004 0.631369 9 7 0 8.612472 0.930579 -1.744884 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583191 0.304559 12 6 0 -1.380405 0.793585 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889499 15 6 0 0.488937 -1.406939 0.914056 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160034 20 6 0 -4.752577 -0.369368 -2.133830 21 6 0 -3.259340 2.458867 1.324975 22 6 0 2.411235 -1.234811 2.402463 23 6 0 -5.660630 -0.748166 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835239 3.584358 -0.383862 26 6 0 5.139126 -0.645853 1.221778 27 6 0 3.981906 -0.108041 -0.832015 28 6 0 6.341863 -0.258900 0.652609 29 6 0 5.179294 0.280075 -1.412964 30 6 0 6.366929 0.207645 -0.670667 31 6 0 7.604543 0.605919 -1.262782 32 1 0 -1.531696 -2.009325 1.068489 33 1 0 -0.329677 1.063315 1.196393 34 1 0 -1.763209 0.383648 2.000262 35 1 0 -0.133374 -2.135623 -1.652289 36 1 0 -1.793943 -2.674866 -1.328519 37 1 0 -0.424955 -3.511920 -0.571094 38 1 0 -0.984558 1.224244 -1.279155 39 1 0 -2.686340 0.080430 -2.518309 40 1 0 -5.988808 -1.266207 0.920318 41 1 0 -5.089217 -0.205174 -3.151710 42 1 0 -3.685188 2.035971 2.223795 43 1 0 3.094480 -1.210518 3.240057 44 1 0 -2.900064 4.327746 -1.166281 45 1 0 5.137000 -1.019480 2.240737 46 1 0 3.056236 -0.054313 -1.394936 47 1 0 7.263714 -0.320168 1.221964 48 1 0 5.202745 0.640963 -2.436278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998373 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819709 7 N 5.870440 4.594913 6.344751 2.787847 1.350815 8 N 7.094318 4.641357 5.845245 4.734812 2.188177 9 N 9.345411 12.815767 15.676609 9.420778 11.088903 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373021 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112570 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254456 9.944074 4.298829 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558642 21 C 5.883535 3.513154 5.730096 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622827 11.078320 5.079523 6.601705 25 C 7.016884 5.123134 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453746 7.751403 27 C 4.966721 8.026108 10.984006 4.781700 6.661509 28 C 6.077430 9.993781 13.481186 7.369585 8.772065 29 C 6.285473 9.386909 12.191236 5.952830 7.821760 30 C 6.759673 10.293578 13.391768 7.157075 8.805785 31 C 8.184272 11.679871 14.638366 8.381190 10.045613 32 H 2.797565 2.362248 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380720 3.357084 2.058581 35 H 4.400366 4.960453 6.932772 2.532555 5.180698 36 H 4.822496 3.921075 5.456999 3.124469 5.120378 37 H 3.893421 4.634322 7.088420 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779751 3.089602 5.748985 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074018 6.612440 44 H 7.958821 6.123918 6.627225 4.579148 3.128667 45 H 4.435732 8.713093 12.650818 6.959605 8.008256 46 H 4.892906 7.391556 10.046689 3.844931 5.982861 47 H 6.781245 10.861348 14.483855 8.413126 9.690665 48 H 7.109329 9.854702 12.292000 6.109306 8.119347 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705928 12.821553 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311404 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151339 4.295950 12.857701 2.570216 17 C 5.440478 3.593331 4.419224 12.084299 2.544849 18 C 1.375787 5.981897 7.792352 6.859242 4.381873 19 C 6.831900 5.041405 4.743089 14.145604 3.860762 20 C 6.782831 4.580415 4.854477 13.433752 3.839953 21 C 6.063980 2.199277 1.324018 12.357169 3.507060 22 C 2.314894 6.420807 7.942126 7.768187 4.752869 23 C 7.360571 5.196236 4.986551 14.383586 4.326882 24 C 2.448881 6.707900 8.676400 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829836 4.039280 26 C 3.734634 7.908868 9.797712 4.832220 6.781080 27 C 2.827771 6.492964 8.628815 4.832619 5.528861 28 C 4.870018 8.770229 10.740964 3.509772 7.875785 29 C 4.211877 7.512642 9.682218 3.509991 6.822328 30 C 5.063325 8.595669 10.690734 2.592111 7.896366 31 C 6.457771 9.730002 11.842436 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997231 2.717273 4.209217 9.414390 2.165401 34 H 4.020365 3.298785 3.917583 11.044456 2.202767 35 H 2.764022 5.292033 7.051114 9.268224 2.818814 36 H 4.039421 5.459980 6.747356 11.021164 2.763028 37 H 3.252518 6.374582 7.829927 10.138474 3.497047 38 H 3.751705 1.945939 4.034374 9.612811 1.929712 39 H 5.198542 3.498034 4.753674 11.357116 2.708862 40 H 7.576367 5.866063 5.271757 15.004218 4.724331 41 H 7.518579 5.170313 5.458692 13.820469 4.711520 42 H 6.401227 3.227051 2.154068 12.969377 3.907832 43 H 3.358744 7.255676 8.681539 7.738357 5.765998 44 H 7.142049 2.102564 2.149592 12.017238 4.873372 45 H 4.093716 8.330634 10.071052 5.636205 7.081815 46 H 2.451906 5.724636 7.913668 5.653692 4.736423 47 H 5.836860 9.731908 11.644294 3.490803 8.861388 48 H 4.845710 7.640590 9.859563 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991366 5.400268 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525300 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678340 8.287732 6.582856 4.722097 27 C 5.200117 5.759664 6.970131 5.365712 4.115426 28 C 7.343974 7.804672 9.381881 7.655477 5.970183 29 C 6.561703 7.031627 8.235469 6.632374 5.500953 30 C 7.521939 7.961416 9.361827 7.679711 6.298334 31 C 8.895119 9.283996 10.655553 8.982836 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339611 6.865954 8.569702 6.883042 4.849195 46 H 4.546127 5.144323 6.109914 4.615893 3.708378 47 H 8.285434 8.716952 10.374167 8.627443 6.868295 48 H 7.026933 7.458849 8.474966 6.967878 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091332 6.838651 4.145975 4.710839 22 C 6.647814 7.242812 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601334 4.081840 7.278763 5.196787 4.729749 26 C 9.105951 9.076192 2.508231 10.472749 10.449036 27 C 8.052219 7.459984 2.478453 9.349476 8.834829 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368407 8.618608 3.758438 10.645423 9.979153 30 C 10.413027 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909497 4.161984 4.710931 4.189727 5.156944 35 H 4.552305 3.809456 4.074757 5.574071 4.968761 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107784 3.979090 5.090567 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482122 4.606841 7.994552 5.956907 5.141093 45 H 9.245344 9.484008 2.740933 10.617537 10.833431 46 H 7.273100 6.486969 2.665758 8.524213 7.850018 47 H 11.233636 11.093891 4.655401 12.600033 12.476179 48 H 9.695557 8.687901 4.628098 10.914045 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857940 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229559 7.998842 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168603 27 C 7.979803 3.768085 9.669156 1.403586 7.765830 28 C 10.001072 4.411828 12.147705 2.425106 10.003205 29 C 9.135316 4.951213 10.891637 2.425923 8.729839 30 C 10.085417 5.212707 12.075195 2.799659 9.806342 31 C 11.320506 6.617609 13.334540 4.228263 10.891861 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774730 6.101612 4.628419 3.889821 34 H 2.645932 4.495238 5.140690 5.978556 4.132535 35 H 6.304372 4.871089 5.720391 4.863594 6.451912 36 H 5.961848 5.803233 4.323603 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671569 5.579667 5.076560 5.535320 3.129969 39 H 4.555889 7.206187 3.375134 7.309503 4.105551 40 H 4.635722 8.529858 2.164046 9.964688 5.930756 41 H 5.521438 9.389664 2.146654 9.745894 5.205953 42 H 1.080770 6.920716 4.803142 8.245164 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778039 8.577862 1.081206 45 H 9.134333 2.739035 11.322260 2.164496 9.572901 46 H 7.321236 4.028628 8.747728 2.148060 6.997977 47 H 10.884315 5.077076 13.148076 3.409861 10.945906 48 H 9.437091 5.892747 11.026524 3.411013 8.802567 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134052 8.076502 7.512413 8.386173 33 H 5.729721 4.906756 6.823005 6.145809 7.004470 34 H 7.021976 6.424165 8.241434 7.736872 8.559438 35 H 6.186997 4.660414 7.124839 5.841002 6.979141 36 H 7.660833 6.339995 8.715107 7.573958 8.679946 37 H 6.510586 5.574486 7.607195 6.818766 7.744337 38 H 6.873969 5.161461 7.720614 6.237182 7.446348 39 H 8.703658 6.880742 9.574879 7.945429 9.240759 40 H 11.149289 10.189561 12.374643 11.513544 12.544629 41 H 11.132862 9.363530 12.047627 10.425978 11.728993 42 H 9.277109 8.527549 10.405614 9.741059 10.619121 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750287 8.194477 10.476588 9.039940 10.153720 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319170 3.301867 0.000000 34 H 9.922280 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454479 41 H 12.859139 5.806978 6.570258 6.160507 5.525874 42 H 11.902071 4.726169 3.641576 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260761 5.933794 44 H 11.144868 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842913 5.942494 7.045529 6.646673 46 H 4.597876 5.562343 4.407775 5.911534 3.817288 47 H 2.673530 8.957458 7.718437 9.087709 8.140892 48 H 2.673378 8.041152 6.631921 8.262785 6.066155 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670170 2.395804 0.000000 40 H 4.963717 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732645 2.501317 4.303076 42 H 6.195783 7.015669 4.496994 5.225839 4.232032 43 H 6.849298 5.675187 6.556668 8.260945 9.374989 44 H 7.091291 8.242619 3.648784 4.462438 6.722094 45 H 7.969809 6.712227 7.409279 9.222958 11.206605 46 H 5.513252 4.975183 4.239827 5.852973 9.414984 47 H 9.700037 8.515748 8.756415 10.637373 13.289670 48 H 7.821476 7.238533 6.321541 7.909399 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411255 4.166686 9.274845 0.000000 45 H 11.589525 9.336330 2.281890 10.236942 0.000000 46 H 8.334112 7.931664 4.777179 7.398124 4.298749 47 H 13.104853 11.244266 4.716772 11.428439 2.459644 48 H 10.351439 10.132013 6.331946 8.992263 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056455920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513807128 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 766. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001212 -0.000001682 -0.000001393 2 9 0.000000820 -0.000001166 0.000001017 3 9 -0.000000601 0.000000900 0.000002596 4 8 -0.000000544 0.000000768 0.000000566 5 7 0.000000471 -0.000000453 0.000002055 6 7 0.000000134 -0.000000169 -0.000001376 7 7 -0.000000278 0.000000210 0.000002705 8 7 0.000000148 -0.000000334 0.000003933 9 7 -0.000000733 0.000001162 -0.000003283 10 6 0.000000010 0.000000075 0.000000560 11 6 0.000000189 -0.000000223 -0.000000590 12 6 0.000000464 -0.000000682 0.000001182 13 6 -0.000000138 0.000000273 0.000001099 14 6 -0.000000375 0.000000544 -0.000001235 15 6 0.000000348 -0.000000622 -0.000001056 16 6 0.000000177 -0.000000352 0.000001320 17 6 -0.000000847 0.000001112 0.000001356 18 6 0.000000608 -0.000000679 -0.000001722 19 6 0.000000052 -0.000000147 0.000001744 20 6 -0.000000964 0.000001316 0.000001973 21 6 0.000000597 -0.000000957 0.000003139 22 6 0.000001088 -0.000001533 -0.000001896 23 6 -0.000000515 0.000000698 0.000002067 24 6 0.000000214 -0.000000310 -0.000002130 25 6 0.000000007 0.000000098 0.000003551 26 6 0.000000522 -0.000000760 -0.000002711 27 6 -0.000000350 0.000000523 -0.000001811 28 6 0.000000312 -0.000000385 -0.000003002 29 6 -0.000000630 0.000000904 -0.000002122 30 6 -0.000000237 0.000000469 -0.000002744 31 6 -0.000000677 0.000000801 -0.000002953 32 1 0.000000496 -0.000000708 -0.000000570 33 1 0.000000531 -0.000000797 0.000000855 34 1 0.000000907 -0.000001315 0.000001078 35 1 -0.000000721 0.000001046 -0.000001286 36 1 -0.000000580 0.000000826 -0.000000880 37 1 -0.000000229 0.000000351 -0.000002031 38 1 -0.000000575 0.000000789 0.000001256 39 1 -0.000001120 0.000001587 0.000001297 40 1 0.000000439 -0.000000639 0.000001919 41 1 -0.000001400 0.000001977 0.000002202 42 1 0.000000972 -0.000001475 0.000003035 43 1 0.000001471 -0.000002074 -0.000002148 44 1 -0.000000562 0.000000734 0.000004113 45 1 0.000001031 -0.000001407 -0.000002937 46 1 -0.000000611 0.000000889 -0.000001392 47 1 0.000000559 -0.000000748 -0.000003445 48 1 -0.000001092 0.000001563 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000026 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 Trust test= 0.00D+00 RLast= 8.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00219 0.00355 0.00381 0.00636 Eigenvalues --- 0.00681 0.01020 0.01254 0.01465 0.01540 Eigenvalues --- 0.01826 0.01892 0.01927 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02207 0.02222 0.02229 Eigenvalues --- 0.02245 0.02253 0.02259 0.02272 0.02460 Eigenvalues --- 0.02498 0.02510 0.02794 0.03515 0.04037 Eigenvalues --- 0.04887 0.05051 0.05354 0.05628 0.05650 Eigenvalues --- 0.05680 0.05894 0.06268 0.06696 0.06823 Eigenvalues --- 0.07849 0.08454 0.08505 0.09195 0.12646 Eigenvalues --- 0.14173 0.14833 0.15597 0.15963 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16022 Eigenvalues --- 0.16065 0.16118 0.16234 0.16372 0.17189 Eigenvalues --- 0.17722 0.20049 0.20697 0.21846 0.22011 Eigenvalues --- 0.22567 0.22772 0.23116 0.23934 0.24144 Eigenvalues --- 0.24414 0.24679 0.24931 0.25012 0.25090 Eigenvalues --- 0.25328 0.25601 0.25885 0.26537 0.27354 Eigenvalues --- 0.28173 0.28757 0.30552 0.31647 0.32136 Eigenvalues --- 0.32855 0.33715 0.34253 0.34452 0.34457 Eigenvalues --- 0.34572 0.34624 0.34888 0.35140 0.35340 Eigenvalues --- 0.35360 0.35430 0.35473 0.35537 0.35564 Eigenvalues --- 0.35589 0.35905 0.36029 0.36144 0.36484 Eigenvalues --- 0.36946 0.41280 0.42080 0.42320 0.42760 Eigenvalues --- 0.43238 0.44721 0.44977 0.45664 0.46121 Eigenvalues --- 0.46559 0.46892 0.47301 0.47474 0.47732 Eigenvalues --- 0.48665 0.49337 0.49713 0.50177 0.52424 Eigenvalues --- 0.52650 0.53761 0.55198 0.56414 0.60940 Eigenvalues --- 0.63342 0.67058 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.06645876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13699387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005612 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12620 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 -0.00000 0.00000 0.00001 0.00001 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34183 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 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D101 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12102 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.304094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634566 2.626972 2 9 0 -3.562407 -1.015022 1.752408 3 9 0 -6.953950 -0.905620 -1.479356 4 8 0 -0.769883 0.274457 -1.204612 5 7 0 -2.137372 1.986083 0.763379 6 7 0 1.555964 -1.068993 0.257760 7 7 0 -1.854343 2.696434 -0.350171 8 7 0 -3.725145 3.485977 0.631408 9 7 0 8.612496 0.930493 -1.744919 10 6 0 -1.497534 -0.216562 -0.102420 11 6 0 -0.873327 -1.583175 0.304555 12 6 0 -1.380426 0.793586 1.067071 13 6 0 -2.971688 -0.418602 -0.466271 14 6 0 -0.802340 -2.536678 -0.889513 15 6 0 0.488943 -1.406920 0.914054 16 6 0 -3.934270 -0.801769 0.468419 17 6 0 -3.417875 -0.209581 -1.772300 18 6 0 2.655418 -0.964853 1.078216 19 6 0 -5.274554 -0.972032 0.160005 20 6 0 -4.752562 -0.369347 -2.133845 21 6 0 -3.259387 2.458837 1.325005 22 6 0 2.411237 -1.234774 2.402464 23 6 0 -5.660619 -0.748170 -1.155048 24 6 0 3.942463 -0.572230 0.491998 25 6 0 -2.835280 3.584360 -0.383810 26 6 0 5.139126 -0.645780 1.221798 27 6 0 3.981931 -0.108133 -0.832053 28 6 0 6.341865 -0.258848 0.652621 29 6 0 5.179323 0.279960 -1.413010 30 6 0 6.366946 0.207602 -0.670688 31 6 0 7.604564 0.605853 -1.262811 32 1 0 -1.531686 -2.009323 1.068481 33 1 0 -0.329701 1.063325 1.196432 34 1 0 -1.763232 0.383633 2.000282 35 1 0 -0.133367 -2.135577 -1.652301 36 1 0 -1.793929 -2.674840 -1.328533 37 1 0 -0.424931 -3.511889 -0.571122 38 1 0 -0.984564 1.224283 -1.279117 39 1 0 -2.686326 0.080477 -2.518301 40 1 0 -5.988808 -1.266248 0.920279 41 1 0 -5.089196 -0.205138 -3.151725 42 1 0 -3.685240 2.035920 2.223813 43 1 0 3.094479 -1.210476 3.240061 44 1 0 -2.900107 4.327758 -1.166218 45 1 0 5.136989 -1.019329 2.240785 46 1 0 3.056270 -0.054460 -1.394993 47 1 0 7.263708 -0.320059 1.221997 48 1 0 5.202785 0.640775 -2.436349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546366 4.266722 6.301646 0.000000 5 N 4.998345 3.466342 6.049068 2.944942 0.000000 6 N 2.562184 5.332411 8.686939 3.058261 4.819738 7 N 5.870408 4.594913 6.344749 2.787848 1.350814 8 N 7.094292 4.641348 5.845223 4.734807 2.188177 9 N 9.345414 12.815795 15.676609 9.420794 11.088982 10 C 3.816009 2.888187 5.669499 1.409043 2.451661 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593817 2.915783 6.358912 2.408901 1.444730 13 C 4.998072 2.372172 4.137866 2.423515 2.826771 14 C 3.952714 4.112561 6.391445 2.828926 4.996973 15 C 1.749286 4.155702 7.834307 2.983357 4.293333 16 C 5.234480 1.353656 3.594868 3.737732 3.329859 17 C 6.232844 3.618451 3.615814 2.751077 3.590306 18 C 2.536819 6.254471 9.944076 4.298823 5.637197 19 C 6.553967 2.338598 2.347826 4.869083 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558637 21 C 5.883511 3.513145 5.730079 4.167507 1.340835 22 C 1.712617 6.012927 10.143155 5.040665 5.809507 23 C 7.505222 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622845 11.078321 5.079525 6.601743 25 C 7.016854 5.123129 6.190604 3.986859 2.087489 26 C 4.703081 8.725512 12.393798 6.453734 7.751405 27 C 4.966724 8.026140 10.984010 4.781727 6.661608 28 C 6.077431 9.993795 13.481185 7.369579 8.772084 29 C 6.285476 9.386942 12.191239 5.952857 7.821864 30 C 6.759675 10.293603 13.391769 7.157086 8.805849 31 C 8.184274 11.679898 14.638366 8.381203 10.045686 32 H 2.797569 2.362248 6.091845 3.311034 4.052556 33 H 3.242683 3.883172 7.410618 2.565363 2.075257 34 H 3.292160 2.292315 6.380722 3.357084 2.058581 35 H 4.400379 4.960444 6.932753 2.532556 5.180698 36 H 4.822507 3.921059 5.456986 3.124481 5.120376 37 H 3.893445 4.634317 7.088414 3.854442 5.911095 38 H 5.145681 4.566170 6.341147 0.976631 2.465988 39 H 6.426526 4.495174 4.501600 2.331558 3.834333 40 H 6.972106 2.577397 2.611474 5.841756 5.043395 41 H 8.346438 5.199761 2.600922 4.762113 5.370545 42 H 5.779732 3.089589 5.748964 4.832821 2.128672 43 H 2.449531 6.823888 11.105708 6.073997 6.612428 44 H 7.958790 6.123914 6.627212 4.579146 3.128667 45 H 4.435731 8.713095 12.650817 6.959582 8.008218 46 H 4.892910 7.391596 10.046695 3.844981 5.983002 47 H 6.781244 10.861357 14.483852 8.413113 9.690662 48 H 7.109333 9.854742 12.292005 6.109348 8.119484 6 7 8 9 10 6 N 0.000000 7 N 5.116465 0.000000 8 N 6.984087 2.255388 0.000000 9 N 7.602849 10.706008 12.821654 0.000000 10 C 3.190646 2.945206 4.382869 10.306612 0.000000 11 C 2.483552 4.439157 5.825461 10.024955 1.556566 12 C 3.570234 2.419505 3.596731 10.381933 1.549781 13 C 4.631076 3.311403 4.125328 11.732363 1.531776 14 C 3.005318 5.364985 6.865010 10.069366 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529084 16 C 5.500769 4.151339 4.295936 12.857720 2.570215 17 C 5.440479 3.593328 4.419205 12.084302 2.544849 18 C 1.375788 5.981911 7.792375 6.859243 4.381878 19 C 6.831906 5.041405 4.743072 14.145618 3.860761 20 C 6.782830 4.580412 4.854455 13.433750 3.839953 21 C 6.064009 2.199277 1.324018 12.357261 3.507054 22 C 2.314893 6.420792 7.942123 7.768191 4.752862 23 C 7.360573 5.196235 4.986530 14.383590 4.326882 24 C 2.448880 6.707934 8.676445 5.391770 5.483922 25 C 6.430267 1.323549 1.353590 11.829929 4.039276 26 C 3.734638 7.908861 9.797717 4.832220 6.781079 27 C 2.827765 6.493066 8.628926 4.832619 5.528893 28 C 4.870020 8.770240 10.740990 3.509771 7.875790 29 C 4.211873 7.512751 9.682341 3.509991 6.822360 30 C 5.063325 8.595732 10.690814 2.592111 7.896385 31 C 6.457770 9.730075 11.842528 1.163507 9.212549 32 H 3.327924 4.925528 5.933010 10.929875 2.141534 33 H 2.997268 2.717270 4.209220 9.414461 2.165401 34 H 4.020394 3.298785 3.917583 11.044516 2.202768 35 H 2.764015 5.292035 7.051104 9.268198 2.818813 36 H 4.039413 5.459984 6.747342 11.021139 2.763030 37 H 3.252497 6.374583 7.829918 10.138425 3.497048 38 H 3.751718 1.945941 4.034371 9.612848 1.929712 39 H 5.198541 3.498030 4.753656 11.357114 2.708863 40 H 7.576374 5.866063 5.271741 15.004235 4.724330 41 H 7.518576 5.170309 5.458668 13.820460 4.711520 42 H 6.401256 3.227051 2.154068 12.969469 3.907825 43 H 3.358744 7.255656 8.681532 7.738365 5.765989 44 H 7.142073 2.102564 2.149591 12.017335 4.873369 45 H 4.093725 8.330586 10.071012 5.636204 7.081804 46 H 2.451895 5.724787 7.913822 5.653692 4.736471 47 H 5.836865 9.731896 11.644294 3.490803 8.861386 48 H 4.845703 7.640741 9.859728 3.491152 7.146785 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529708 3.905518 3.061283 0.000000 15 C 1.502776 2.891398 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829214 4.486604 17 C 3.560170 3.635873 1.395881 3.610501 4.890127 18 C 3.665094 4.402303 5.860730 4.277696 2.217203 19 C 4.445806 4.370859 2.449836 4.852866 5.828861 20 C 4.740004 4.792659 2.440234 4.674393 6.151392 21 C 4.803381 2.523903 3.401632 5.991357 5.400273 22 C 3.912923 4.502691 6.153996 4.781124 2.437255 23 C 5.074036 5.063089 2.795242 5.183835 6.521675 24 C 4.924325 5.525334 6.981932 5.317968 3.577938 25 C 5.570146 3.465556 4.006135 6.469598 6.135780 26 C 6.153830 6.678343 8.287731 6.582867 4.722101 27 C 5.200111 5.759743 6.970151 5.365667 4.115422 28 C 7.343977 7.804689 9.381883 7.655479 5.970186 29 C 6.561697 7.031708 8.235489 6.632329 5.500950 30 C 7.521937 7.961467 9.361838 7.679689 6.298334 31 C 8.895117 9.284053 10.655566 8.982810 7.708570 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187431 2.617638 34 H 2.745133 1.088800 2.861439 4.219295 3.075429 35 H 2.163787 4.186901 3.522888 1.090986 2.739414 36 H 2.169382 4.235550 2.687233 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093090 2.733461 38 H 3.225246 2.418017 2.703415 3.785476 3.728868 39 H 3.744759 3.881855 2.131042 3.612735 4.906705 40 H 5.162142 5.049916 3.426957 5.638156 6.479282 41 H 5.623025 5.705319 3.426524 5.378737 7.006459 42 H 4.968728 2.862449 3.710848 6.237995 5.567084 43 H 4.949705 5.363108 7.152786 5.830728 3.498245 44 H 6.419513 4.448302 4.798228 7.183153 6.978520 45 H 6.339622 6.865928 8.569695 6.883076 4.849203 46 H 4.546116 5.144435 6.109943 4.615819 3.708371 47 H 8.285439 8.716952 10.374165 8.627456 6.868299 48 H 7.026923 7.458953 8.474993 6.967814 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619852 6.751353 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438133 4.091317 6.838675 4.145960 4.710822 22 C 6.647818 7.242805 1.373359 8.010558 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880112 7.709289 1.467749 9.231655 9.085135 25 C 4.601326 4.081827 7.278779 5.196778 4.729735 26 C 9.105955 9.076185 2.508231 10.472753 10.449030 27 C 8.052242 7.459992 2.478453 9.349492 8.834833 28 C 10.292116 10.056600 3.777495 11.648712 11.439533 29 C 9.368430 8.618616 3.758438 10.645440 9.979155 30 C 10.413043 9.855471 4.267172 11.730563 11.230190 31 C 11.752585 11.064297 5.695750 13.053191 12.426113 32 H 2.755117 3.855750 4.315421 3.988779 4.828918 33 H 4.123287 4.468834 3.610875 5.446873 5.718828 34 H 2.909500 4.161985 4.710954 4.189729 5.156945 35 H 4.552292 3.809443 4.074756 5.574055 4.968744 36 H 3.364296 2.985235 5.339775 4.150909 3.836318 37 H 4.554213 4.615818 4.323917 5.523067 5.571900 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346028 4.591588 7.107811 3.979070 5.090547 43 H 7.566529 8.278665 2.219612 8.921004 9.547901 44 H 5.482115 4.606829 7.994566 5.956899 5.141079 45 H 9.245342 9.483999 2.740935 10.617538 10.833424 46 H 7.273131 6.486985 2.665757 8.524235 7.850026 47 H 11.233639 11.093882 4.655402 12.600036 12.476171 48 H 9.695586 8.687914 4.628098 10.914066 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711844 8.834452 0.000000 24 C 7.857984 2.536435 9.744891 0.000000 25 C 2.089669 7.649400 5.229547 7.998881 0.000000 26 C 8.954570 3.030225 11.058678 1.403573 9.168599 27 C 7.979908 3.768090 9.669164 1.403586 7.765938 28 C 10.001098 4.411828 12.147705 2.425106 10.003222 29 C 9.135429 4.951218 10.891645 2.425923 8.729958 30 C 10.085492 5.212710 12.075199 2.799660 9.806415 31 C 11.320591 6.617612 13.334544 4.228264 10.891946 32 H 4.797417 4.233920 4.856199 5.688926 5.924339 33 H 3.247622 3.774721 6.101611 4.628461 3.889821 34 H 2.645932 4.495240 5.140692 5.978591 4.132534 35 H 6.304364 4.871096 5.720374 4.863585 6.451906 36 H 5.961835 5.803237 4.323591 6.375068 6.415177 37 H 6.875974 4.698012 5.949079 5.370842 7.496774 38 H 3.671567 5.579648 5.076559 5.535332 3.129967 39 H 4.555876 7.206176 3.375134 7.309499 4.105538 40 H 4.635709 8.529867 2.164046 9.964700 5.930749 41 H 5.521420 9.389657 2.146654 9.745888 5.205938 42 H 1.080771 6.920722 4.803122 8.245210 3.149571 43 H 7.583067 1.081193 9.807265 2.945893 8.443041 44 H 3.134987 8.478658 5.778027 8.577898 1.081206 45 H 9.134299 2.739029 11.322259 2.164497 9.572854 46 H 7.321378 4.028634 8.747740 2.148060 6.998133 47 H 10.884319 5.077074 13.148073 3.409862 10.945897 48 H 9.437240 5.892753 11.026534 3.411013 8.802733 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810469 6.134046 8.076504 7.512406 8.386171 33 H 5.729725 4.906856 6.823025 6.145908 7.004533 34 H 7.021984 6.424239 8.241455 7.736948 8.559490 35 H 6.187012 4.660366 7.124844 5.840954 6.979120 36 H 7.660843 6.339956 8.715110 7.573917 8.679926 37 H 6.510596 5.574412 7.607191 6.818691 7.744296 38 H 6.873957 5.161518 7.720612 6.237240 7.446377 39 H 8.703648 6.880746 9.574870 7.945432 9.240757 40 H 11.149296 10.189580 12.374652 11.513563 12.544644 41 H 11.132853 9.363526 12.047617 10.425973 11.728985 42 H 9.277121 8.527649 10.405645 9.741168 10.619197 43 H 2.927943 4.311014 4.259808 5.312160 5.292820 44 H 9.750280 8.194587 10.476602 9.040064 10.153794 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319237 3.301864 0.000000 34 H 9.922336 2.578391 1.778530 0.000000 35 H 8.218437 3.061681 4.287983 4.726970 0.000000 36 H 9.954845 2.501471 4.742709 4.520643 1.775697 37 H 9.050250 2.484132 4.905701 4.855745 1.774315 38 H 8.611378 4.033208 2.565754 3.473827 3.486038 39 H 10.380496 4.308765 4.507651 4.621862 3.489764 40 H 13.894258 4.521069 6.126065 4.663047 6.454463 41 H 12.859130 5.806986 6.570255 6.160508 5.525858 42 H 11.902156 4.726159 3.641579 2.544432 6.711293 43 H 6.626898 5.172555 4.590381 5.260759 5.933802 44 H 11.144955 6.857481 4.779710 5.184143 7.047399 45 H 4.583156 6.842924 5.942459 7.045508 6.646712 46 H 4.597876 5.562332 4.407916 5.911634 3.817203 47 H 2.673530 8.957463 7.718436 9.087714 8.140909 48 H 2.673378 8.041142 6.632047 8.262882 6.066085 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982546 4.821387 0.000000 39 H 3.131085 4.670172 2.395802 0.000000 40 H 4.963698 6.182549 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732643 2.501316 4.303076 42 H 6.195763 7.015659 4.496991 5.225824 4.232014 43 H 6.849303 5.675197 6.556646 8.260932 9.374999 44 H 7.091288 8.242616 3.648783 4.462425 6.722087 45 H 7.969842 6.712274 7.409245 9.222946 11.206608 46 H 5.513188 4.975072 4.239923 5.852986 9.415007 47 H 9.700051 8.515763 8.756400 10.637360 13.289676 48 H 7.821418 7.238431 6.321626 7.909408 11.838727 41 42 43 44 45 41 H 0.000000 42 H 5.990813 0.000000 43 H 10.432553 7.585277 0.000000 44 H 5.411238 4.166686 9.274826 0.000000 45 H 11.589517 9.336303 2.281872 10.236891 0.000000 46 H 8.334112 7.931797 4.777192 7.398284 4.298749 47 H 13.104841 11.244275 4.716767 11.428426 2.459642 48 H 10.351435 10.132154 6.331960 8.992438 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865715 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052234383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509585147 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001726 -0.000001456 2 9 0.000000692 -0.000001152 0.000000824 3 9 -0.000000831 0.000000862 0.000002553 4 8 -0.000000533 0.000000681 0.000000324 5 7 0.000000120 -0.000000807 0.000002695 6 7 0.000000245 -0.000000075 -0.000001378 7 7 -0.000000028 0.000000126 0.000002472 8 7 0.000000590 -0.000000515 0.000003821 9 7 -0.000000842 0.000001158 -0.000003235 10 6 -0.000000001 -0.000000154 0.000000717 11 6 0.000000039 -0.000000042 -0.000000576 12 6 0.000000591 -0.000000596 0.000001158 13 6 -0.000000354 0.000000262 0.000000892 14 6 -0.000000372 0.000000447 -0.000001272 15 6 0.000000628 -0.000000625 -0.000000892 16 6 0.000000258 -0.000000360 0.000001413 17 6 -0.000000687 0.000001062 0.000001610 18 6 0.000000051 -0.000000794 -0.000001988 19 6 0.000000269 -0.000000146 0.000001963 20 6 -0.000000975 0.000001331 0.000001890 21 6 0.000000826 -0.000000880 0.000002944 22 6 0.000001167 -0.000001570 -0.000001644 23 6 -0.000000389 0.000000758 0.000002018 24 6 0.000000362 -0.000000277 -0.000002080 25 6 -0.000000779 0.000000621 0.000003732 26 6 0.000000848 -0.000000769 -0.000002648 27 6 -0.000000431 0.000000651 -0.000002111 28 6 0.000000222 -0.000000457 -0.000002958 29 6 -0.000000530 0.000000925 -0.000002014 30 6 -0.000000299 0.000000481 -0.000002765 31 6 -0.000000577 0.000000814 -0.000003006 32 1 0.000000531 -0.000000693 -0.000000581 33 1 0.000000544 -0.000000728 0.000000906 34 1 0.000000882 -0.000001354 0.000001000 35 1 -0.000000705 0.000001071 -0.000001276 36 1 -0.000000559 0.000000845 -0.000000858 37 1 -0.000000241 0.000000377 -0.000002013 38 1 -0.000000555 0.000000827 0.000001291 39 1 -0.000001092 0.000001567 0.000001322 40 1 0.000000408 -0.000000642 0.000001923 41 1 -0.000001446 0.000001974 0.000002153 42 1 0.000001018 -0.000001368 0.000002871 43 1 0.000001536 -0.000002051 -0.000002152 44 1 -0.000000478 0.000000679 0.000004082 45 1 0.000000978 -0.000001460 -0.000002944 46 1 -0.000000620 0.000000903 -0.000001349 47 1 0.000000555 -0.000000772 -0.000003460 48 1 -0.000001126 0.000001594 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004082 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000076 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 3.00D-11 DEPred=-1.30D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00130 0.00257 0.00335 0.00377 0.00627 Eigenvalues --- 0.00683 0.01018 0.01224 0.01472 0.01539 Eigenvalues --- 0.01826 0.01889 0.01927 0.02052 0.02061 Eigenvalues --- 0.02124 0.02130 0.02167 0.02176 0.02179 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02254 0.02259 0.02272 0.02453 Eigenvalues --- 0.02500 0.02511 0.02794 0.03529 0.04029 Eigenvalues --- 0.04889 0.05047 0.05342 0.05624 0.05650 Eigenvalues --- 0.05681 0.05896 0.06264 0.06689 0.06846 Eigenvalues --- 0.07865 0.08438 0.08488 0.09185 0.12576 Eigenvalues --- 0.13921 0.14803 0.15509 0.15960 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16022 Eigenvalues --- 0.16062 0.16116 0.16209 0.16358 0.17185 Eigenvalues --- 0.17717 0.20096 0.20722 0.21760 0.21996 Eigenvalues --- 0.22544 0.22764 0.23099 0.23908 0.24129 Eigenvalues --- 0.24380 0.24665 0.24930 0.25011 0.25101 Eigenvalues --- 0.25316 0.25589 0.25869 0.26528 0.27350 Eigenvalues --- 0.28191 0.28748 0.30562 0.31639 0.32068 Eigenvalues --- 0.32796 0.33705 0.34241 0.34442 0.34452 Eigenvalues --- 0.34543 0.34616 0.34889 0.35101 0.35337 Eigenvalues --- 0.35362 0.35417 0.35465 0.35535 0.35561 Eigenvalues --- 0.35567 0.35904 0.36019 0.36125 0.36478 Eigenvalues --- 0.36871 0.41269 0.41964 0.42324 0.42784 Eigenvalues --- 0.43242 0.44653 0.45018 0.45637 0.46007 Eigenvalues --- 0.46555 0.46675 0.47204 0.47449 0.47676 Eigenvalues --- 0.48373 0.49269 0.49736 0.49888 0.52458 Eigenvalues --- 0.52876 0.53760 0.55200 0.56403 0.60859 Eigenvalues --- 0.63303 0.66971 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.93091299D-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: 0.30662 0.69338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004087 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.611841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634602 2.626969 2 9 0 -3.562401 -1.015001 1.752419 3 9 0 -6.953962 -0.905610 -1.479325 4 8 0 -0.769886 0.274426 -1.204634 5 7 0 -2.137348 1.986084 0.763350 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854322 2.696419 -0.350212 8 7 0 -3.725100 3.486000 0.631381 9 7 0 8.612476 0.930561 -1.744892 10 6 0 -1.497533 -0.216575 -0.102430 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380410 0.793584 1.067049 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802350 -2.536702 -0.889503 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801760 0.468431 17 6 0 -3.417884 -0.209602 -1.772298 18 6 0 2.655412 -0.964866 1.078217 19 6 0 -5.274556 -0.972016 0.160027 20 6 0 -4.752574 -0.369361 -2.133834 21 6 0 -3.259349 2.458862 1.324984 22 6 0 2.411236 -1.234805 2.402463 23 6 0 -5.660628 -0.748166 -1.155027 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835247 3.584360 -0.383848 26 6 0 5.139125 -0.645829 1.221785 27 6 0 3.981912 -0.108069 -0.832026 28 6 0 6.341862 -0.258881 0.652614 29 6 0 5.179301 0.280042 -1.412977 30 6 0 6.366932 0.207636 -0.670672 31 6 0 7.604546 0.605905 -1.262789 32 1 0 -1.531694 -2.009325 1.068486 33 1 0 -0.329682 1.063315 1.196403 34 1 0 -1.763215 0.383643 2.000266 35 1 0 -0.133372 -2.135613 -1.652292 36 1 0 -1.793940 -2.674860 -1.328524 37 1 0 -0.424950 -3.511913 -0.571102 38 1 0 -0.984560 1.224253 -1.279146 39 1 0 -2.686337 0.080442 -2.518307 40 1 0 -5.988809 -1.266218 0.920308 41 1 0 -5.089213 -0.205163 -3.151713 42 1 0 -3.685197 2.035961 2.223802 43 1 0 3.094480 -1.210512 3.240058 44 1 0 -2.900072 4.327750 -1.166265 45 1 0 5.136995 -1.019432 2.240752 46 1 0 3.056245 -0.054359 -1.394954 47 1 0 7.263710 -0.320130 1.221976 48 1 0 5.202756 0.640908 -2.436298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546384 4.266723 6.301646 0.000000 5 N 4.998367 3.466345 6.049071 2.944942 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819714 7 N 5.870433 4.594914 6.344750 2.787847 1.350814 8 N 7.094313 4.641359 5.845244 4.734812 2.188177 9 N 9.345412 12.815773 15.676609 9.420781 11.088919 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593838 2.915784 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112567 6.391454 2.828923 4.996973 15 C 1.749285 4.155697 7.834307 2.983364 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254459 9.944074 4.298828 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513156 5.730095 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040680 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078320 5.079523 6.601712 25 C 7.016878 5.123135 6.190615 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453742 7.751399 27 C 4.966722 8.026116 10.984007 4.781707 6.661534 28 C 6.077430 9.993783 13.481185 7.369582 8.772065 29 C 6.285474 9.386917 12.191236 5.952836 7.821785 30 C 6.759674 10.293583 13.391768 7.157077 8.805798 31 C 8.184272 11.679877 14.638365 8.381192 10.045628 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242710 3.883172 7.410619 2.565366 2.075257 34 H 3.292178 2.292313 6.380719 3.357084 2.058581 35 H 4.400368 4.960451 6.932768 2.532555 5.180698 36 H 4.822498 3.921071 5.456997 3.124472 5.120377 37 H 3.893426 4.634320 7.088419 3.854440 5.911095 38 H 5.145702 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762112 5.370548 42 H 5.779748 3.089604 5.748984 4.832827 2.128672 43 H 2.449532 6.823881 11.105707 6.074014 6.612438 44 H 7.958815 6.123919 6.627224 4.579148 3.128667 45 H 4.435731 8.713092 12.650817 6.959598 8.008240 46 H 4.892907 7.391567 10.046691 3.844945 5.982900 47 H 6.781244 10.861349 14.483854 8.413121 9.690658 48 H 7.109331 9.854712 12.292002 6.109317 8.119382 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984065 2.255388 0.000000 9 N 7.602849 10.705944 12.821573 0.000000 10 C 3.190637 2.945205 4.382876 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570211 2.419505 3.596732 10.381886 1.549781 13 C 4.631072 3.311404 4.125342 11.732351 1.531776 14 C 3.005327 5.364983 6.865020 10.069387 2.546714 15 C 1.297479 4.891499 6.463656 8.861476 2.529085 16 C 5.500763 4.151339 4.295950 12.857705 2.570216 17 C 5.440478 3.593329 4.419223 12.084299 2.544849 18 C 1.375787 5.981900 7.792356 6.859242 4.381874 19 C 6.831901 5.041405 4.743090 14.145607 3.860762 20 C 6.782831 4.580414 4.854475 13.433751 3.839953 21 C 6.063986 2.199277 1.324018 12.357187 3.507060 22 C 2.314894 6.420804 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707907 8.676408 5.391770 5.483913 25 C 6.430247 1.323550 1.353589 11.829854 4.039280 26 C 3.734635 7.908862 9.797707 4.832220 6.781079 27 C 2.827769 6.492990 8.628842 4.832619 5.528869 28 C 4.870018 8.770227 10.740964 3.509771 7.875785 29 C 4.211876 7.512669 9.682247 3.509991 6.822336 30 C 5.063325 8.595682 10.690749 2.592111 7.896370 31 C 6.457771 9.730017 11.842454 1.163507 9.212532 32 H 3.327924 4.925528 5.933017 10.929878 2.141533 33 H 2.997239 2.717273 4.209217 9.414406 2.165401 34 H 4.020372 3.298785 3.917583 11.044470 2.202767 35 H 2.764020 5.292033 7.051114 9.268217 2.818814 36 H 4.039419 5.459980 6.747356 11.021158 2.763028 37 H 3.252514 6.374582 7.829927 10.138463 3.497047 38 H 3.751708 1.945939 4.034374 9.612818 1.929712 39 H 5.198542 3.498031 4.753671 11.357115 2.708862 40 H 7.576368 5.866063 5.271758 15.004221 4.724331 41 H 7.518579 5.170310 5.458690 13.820467 4.711520 42 H 6.401233 3.227051 2.154068 12.969395 3.907832 43 H 3.358744 7.255673 8.681537 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017257 4.873372 45 H 4.093719 8.330616 10.071034 5.636205 7.081811 46 H 2.451902 5.724677 7.913710 5.653692 4.736436 47 H 5.836862 9.731899 11.644285 3.490803 8.861386 48 H 4.845707 7.640630 9.859605 3.491151 7.146753 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486601 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402288 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521675 24 C 4.924325 5.525307 6.981926 5.317977 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678337 8.287731 6.582861 4.722098 27 C 5.200115 5.759684 6.970137 5.365699 4.115424 28 C 7.343975 7.804673 9.381880 7.655479 5.970184 29 C 6.561701 7.031647 8.235474 6.632361 5.500952 30 C 7.521938 7.961427 9.361829 7.679706 6.298334 31 C 8.895119 9.284008 10.655556 8.982830 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861437 4.219294 3.075422 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162143 5.049916 3.426957 5.638165 6.479278 41 H 5.623025 5.705319 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710862 6.238007 5.567081 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339614 6.865943 8.569699 6.883054 4.849197 46 H 4.546123 5.144354 6.109922 4.615871 3.708376 47 H 8.285435 8.716948 10.374165 8.627448 6.868297 48 H 7.026930 7.458876 8.474973 6.967860 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786106 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091331 6.838655 4.145975 4.710838 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085136 25 C 4.601334 4.081838 7.278766 5.196787 4.729747 26 C 9.105951 9.076190 2.508231 10.472750 10.449035 27 C 8.052225 7.459986 2.478453 9.349480 8.834830 28 C 10.292110 10.056603 3.777494 11.648707 11.439537 29 C 9.368413 8.618610 3.758438 10.645427 9.979153 30 C 10.413030 9.855470 4.267171 11.730554 11.230191 31 C 11.752571 11.064295 5.695749 13.053181 12.426114 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610856 5.446873 5.718830 34 H 2.909497 4.161983 4.710937 4.189726 5.156943 35 H 4.552302 3.809454 4.074757 5.574068 4.968758 36 H 3.364308 2.985235 5.339776 4.150922 3.836322 37 H 4.554217 4.615819 4.323926 5.523071 5.571903 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346046 4.591604 7.107789 3.979090 5.090566 43 H 7.566526 8.278672 2.219612 8.921000 9.547906 44 H 5.482122 4.606839 7.994554 5.956907 5.141091 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273109 6.486974 2.665757 8.524219 7.850021 47 H 11.233635 11.093888 4.655401 12.600033 12.476177 48 H 9.695565 8.687904 4.628098 10.914050 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857948 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229558 7.998849 0.000000 26 C 8.954558 3.030226 11.058678 1.403573 9.168596 27 C 7.979829 3.768086 9.669158 1.403586 7.765857 28 C 10.001072 4.411828 12.147704 2.425106 10.003203 29 C 9.135343 4.951215 10.891639 2.425923 8.729868 30 C 10.085432 5.212708 12.075196 2.799659 9.806356 31 C 11.320523 6.617610 13.334540 4.228263 10.891878 32 H 4.797424 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628428 3.889822 34 H 2.645931 4.495239 5.140689 5.978564 4.132535 35 H 6.304372 4.871090 5.720388 4.863592 6.451912 36 H 5.961848 5.803233 4.323601 6.375076 6.415182 37 H 6.875981 4.698005 5.949083 5.370861 7.496779 38 H 3.671569 5.579663 5.076559 5.535322 3.129969 39 H 4.555887 7.206185 3.375134 7.309502 4.105548 40 H 4.635723 8.529860 2.164046 9.964691 5.930757 41 H 5.521436 9.389663 2.146654 9.745893 5.205951 42 H 1.080770 6.920717 4.803142 8.245173 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778038 8.577868 1.081206 45 H 9.134317 2.739033 11.322259 2.164496 9.572882 46 H 7.321274 4.028630 8.747731 2.148060 6.998020 47 H 10.884308 5.077075 13.148075 3.409861 10.945896 48 H 9.437129 5.892749 11.026526 3.411013 8.802610 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076503 7.512411 8.386172 33 H 5.729718 4.906782 6.823006 6.145834 7.004484 34 H 7.021976 6.424184 8.241437 7.736892 8.559450 35 H 6.187002 4.660400 7.124841 5.840989 6.979136 36 H 7.660837 6.339983 8.715109 7.573946 8.679941 37 H 6.510592 5.574466 7.607197 6.818747 7.744328 38 H 6.873963 5.161476 7.720611 6.237196 7.446354 39 H 8.703655 6.880743 9.574876 7.945430 9.240758 40 H 11.149290 10.189566 12.374644 11.513549 12.544632 41 H 11.132860 9.363529 12.047625 10.425977 11.728991 42 H 9.277106 8.527574 10.405616 9.741085 10.619136 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750280 8.194504 10.476585 9.039971 10.153734 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319185 3.301865 0.000000 34 H 9.922293 2.578393 1.778530 0.000000 35 H 8.218456 3.061681 4.287976 4.726967 0.000000 36 H 9.954862 2.501473 4.742706 4.520644 1.775697 37 H 9.050286 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565757 3.473827 3.486037 39 H 10.380497 4.308760 4.507652 4.621860 3.489773 40 H 13.894246 4.521066 6.126064 4.663045 6.454476 41 H 12.859137 5.806981 6.570257 6.160506 5.525872 42 H 11.902088 4.726169 3.641575 2.544433 6.711304 43 H 6.626892 5.172554 4.590392 5.260762 5.933795 44 H 11.144885 6.857484 4.779711 5.184143 7.047405 45 H 4.583157 6.842917 5.942480 7.045520 6.646685 46 H 4.597876 5.562339 4.407814 5.911561 3.817263 47 H 2.673530 8.957460 7.718432 9.087707 8.140898 48 H 2.673378 8.041148 6.631954 8.262811 6.066135 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670171 2.395803 0.000000 40 H 4.963713 6.182554 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496994 5.225837 4.232034 43 H 6.849299 5.675189 6.556664 8.260942 9.374992 44 H 7.091291 8.242619 3.648784 4.462435 6.722095 45 H 7.969820 6.712244 7.409267 9.222955 11.206605 46 H 5.513232 4.975152 4.239854 5.852977 9.414990 47 H 9.700043 8.515756 8.756408 10.637369 13.289671 48 H 7.821459 7.238505 6.321563 7.909401 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411252 4.166686 9.274841 0.000000 45 H 11.589523 9.336316 2.281883 10.236922 0.000000 46 H 8.334112 7.931700 4.777183 7.398168 4.298749 47 H 13.104850 11.244261 4.716770 11.428427 2.459644 48 H 10.351438 10.132049 6.331951 8.992308 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054515943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511867213 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2282 1043. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001216 -0.000001692 -0.000001346 2 9 0.000000815 -0.000001164 0.000001030 3 9 -0.000000647 0.000000895 0.000002580 4 8 -0.000000537 0.000000726 0.000000541 5 7 0.000000207 -0.000000515 0.000002402 6 7 0.000000123 -0.000000184 -0.000001395 7 7 -0.000000057 0.000000241 0.000002496 8 7 0.000000303 -0.000000564 0.000004037 9 7 -0.000000811 0.000001129 -0.000003246 10 6 -0.000000051 0.000000031 0.000000575 11 6 0.000000138 -0.000000227 -0.000000630 12 6 0.000000515 -0.000000759 0.000001153 13 6 -0.000000202 0.000000271 0.000001107 14 6 -0.000000374 0.000000567 -0.000001241 15 6 0.000000455 -0.000000580 -0.000001087 16 6 0.000000209 -0.000000315 0.000001190 17 6 -0.000000763 0.000001102 0.000001467 18 6 0.000000487 -0.000000687 -0.000001816 19 6 0.000000088 -0.000000148 0.000001775 20 6 -0.000000942 0.000001329 0.000001925 21 6 0.000000554 -0.000000822 0.000003042 22 6 0.000001076 -0.000001545 -0.000001790 23 6 -0.000000522 0.000000679 0.000002149 24 6 0.000000280 -0.000000300 -0.000002106 25 6 -0.000000213 0.000000251 0.000003572 26 6 0.000000533 -0.000000769 -0.000002689 27 6 -0.000000386 0.000000526 -0.000001822 28 6 0.000000294 -0.000000396 -0.000002977 29 6 -0.000000620 0.000000916 -0.000002144 30 6 -0.000000308 0.000000450 -0.000002717 31 6 -0.000000490 0.000000870 -0.000003045 32 1 0.000000506 -0.000000710 -0.000000561 33 1 0.000000553 -0.000000772 0.000000858 34 1 0.000000914 -0.000001292 0.000001054 35 1 -0.000000733 0.000001036 -0.000001267 36 1 -0.000000567 0.000000826 -0.000000873 37 1 -0.000000227 0.000000347 -0.000002030 38 1 -0.000000571 0.000000821 0.000001259 39 1 -0.000001128 0.000001586 0.000001287 40 1 0.000000439 -0.000000638 0.000001910 41 1 -0.000001414 0.000001979 0.000002178 42 1 0.000001030 -0.000001442 0.000002937 43 1 0.000001478 -0.000002071 -0.000002148 44 1 -0.000000534 0.000000721 0.000004095 45 1 0.000001025 -0.000001413 -0.000002946 46 1 -0.000000625 0.000000890 -0.000001390 47 1 0.000000576 -0.000000751 -0.000003443 48 1 -0.000001090 0.000001568 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -7.37D-11 DEPred=-3.61D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00104 0.00222 0.00354 0.00377 0.00637 Eigenvalues --- 0.00681 0.01023 0.01264 0.01466 0.01539 Eigenvalues --- 0.01826 0.01894 0.01927 0.02051 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02175 0.02180 Eigenvalues --- 0.02186 0.02197 0.02207 0.02222 0.02230 Eigenvalues --- 0.02245 0.02254 0.02259 0.02272 0.02462 Eigenvalues --- 0.02501 0.02511 0.02793 0.03516 0.04048 Eigenvalues --- 0.04893 0.05094 0.05361 0.05627 0.05652 Eigenvalues --- 0.05680 0.05899 0.06272 0.06698 0.06825 Eigenvalues --- 0.07865 0.08459 0.08517 0.09197 0.12661 Eigenvalues --- 0.14295 0.14833 0.15645 0.15964 0.15997 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16023 Eigenvalues --- 0.16069 0.16116 0.16247 0.16368 0.17199 Eigenvalues --- 0.17748 0.20132 0.20716 0.21917 0.22016 Eigenvalues --- 0.22581 0.22780 0.23165 0.23919 0.24139 Eigenvalues --- 0.24432 0.24683 0.24927 0.25009 0.25092 Eigenvalues --- 0.25336 0.25620 0.25892 0.26551 0.27360 Eigenvalues --- 0.28170 0.28756 0.30594 0.31668 0.32192 Eigenvalues --- 0.32851 0.33709 0.34256 0.34452 0.34460 Eigenvalues --- 0.34572 0.34630 0.34884 0.35186 0.35339 Eigenvalues --- 0.35362 0.35428 0.35474 0.35538 0.35562 Eigenvalues --- 0.35601 0.35905 0.36038 0.36168 0.36517 Eigenvalues --- 0.36933 0.41332 0.42155 0.42351 0.42786 Eigenvalues --- 0.43249 0.44758 0.44993 0.45699 0.46147 Eigenvalues --- 0.46558 0.46933 0.47285 0.47473 0.47753 Eigenvalues --- 0.48650 0.49369 0.49736 0.50225 0.52390 Eigenvalues --- 0.52880 0.53812 0.55290 0.56420 0.60909 Eigenvalues --- 0.63320 0.67112 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.48558979D-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: 0.78158 0.21842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 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0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 -0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 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=-2.763137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634594 2.626970 2 9 0 -3.562402 -1.015006 1.752417 3 9 0 -6.953960 -0.905612 -1.479331 4 8 0 -0.769886 0.274433 -1.204630 5 7 0 -2.137354 1.986084 0.763356 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854327 2.696423 -0.350203 8 7 0 -3.725110 3.485995 0.631388 9 7 0 8.612481 0.930545 -1.744898 10 6 0 -1.497533 -0.216572 -0.102429 11 6 0 -0.873331 -1.583185 0.304556 12 6 0 -1.380413 0.793585 1.067053 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802347 -2.536697 -0.889506 15 6 0 0.488940 -1.406932 0.914055 16 6 0 -3.934270 -0.801762 0.468428 17 6 0 -3.417882 -0.209597 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972019 0.160022 20 6 0 -4.752572 -0.369358 -2.133836 21 6 0 -3.259357 2.458856 1.324989 22 6 0 2.411236 -1.234798 2.402463 23 6 0 -5.660626 -0.748167 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835255 3.584360 -0.383839 26 6 0 5.139125 -0.645818 1.221788 27 6 0 3.981916 -0.108083 -0.832032 28 6 0 6.341863 -0.258873 0.652616 29 6 0 5.179306 0.280024 -1.412984 30 6 0 6.366936 0.207628 -0.670675 31 6 0 7.604551 0.605893 -1.262793 32 1 0 -1.531692 -2.009325 1.068485 33 1 0 -0.329686 1.063318 1.196408 34 1 0 -1.763219 0.383640 2.000269 35 1 0 -0.133370 -2.135605 -1.652294 36 1 0 -1.793937 -2.674856 -1.328526 37 1 0 -0.424946 -3.511908 -0.571106 38 1 0 -0.984561 1.224259 -1.279140 39 1 0 -2.686335 0.080449 -2.518306 40 1 0 -5.988809 -1.266224 0.920302 41 1 0 -5.089210 -0.205158 -3.151716 42 1 0 -3.685206 2.035952 2.223805 43 1 0 3.094479 -1.210504 3.240058 44 1 0 -2.900080 4.327753 -1.166254 45 1 0 5.136993 -1.019409 2.240760 46 1 0 3.056251 -0.054381 -1.394963 47 1 0 7.263710 -0.320114 1.221981 48 1 0 5.202763 0.640878 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546380 4.266723 6.301646 0.000000 5 N 4.998362 3.466344 6.049070 2.944943 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819720 7 N 5.870428 4.594914 6.344749 2.787848 1.350815 8 N 7.094308 4.641356 5.845240 4.734812 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088934 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593833 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298828 5.637184 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883526 3.513153 5.730092 4.167511 1.340834 22 C 1.712617 6.012921 10.143154 5.040678 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601719 25 C 7.016873 5.123134 6.190613 3.986862 2.087489 26 C 4.703081 8.725505 12.393798 6.453741 7.751400 27 C 4.966723 8.026121 10.984008 4.781712 6.661551 28 C 6.077430 9.993786 13.481186 7.369582 8.772070 29 C 6.285474 9.386923 12.191238 5.952842 7.821803 30 C 6.759674 10.293588 13.391769 7.157080 8.805810 31 C 8.184273 11.679882 14.638366 8.381195 10.045641 32 H 2.797566 2.362248 6.091841 3.311034 4.052557 33 H 3.242705 3.883172 7.410619 2.565365 2.075257 34 H 3.292173 2.292314 6.380720 3.357084 2.058581 35 H 4.400370 4.960449 6.932766 2.532555 5.180698 36 H 4.822500 3.921069 5.456995 3.124473 5.120377 37 H 3.893430 4.634319 7.088419 3.854441 5.911095 38 H 5.145698 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834336 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779744 3.089600 5.748980 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612436 44 H 7.958810 6.123918 6.627221 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959595 8.008235 46 H 4.892908 7.391574 10.046693 3.844953 5.982923 47 H 6.781244 10.861350 14.483854 8.413120 9.690659 48 H 7.109331 9.854719 12.292003 6.109325 8.119405 6 7 8 9 10 6 N 0.000000 7 N 5.116449 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705960 12.821592 0.000000 10 C 3.190639 2.945205 4.382875 10.306599 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381896 1.549781 13 C 4.631073 3.311404 4.125340 11.732354 1.531776 14 C 3.005325 5.364984 6.865019 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295947 12.857709 2.570216 17 C 5.440478 3.593329 4.419220 12.084300 2.544849 18 C 1.375787 5.981903 7.792360 6.859242 4.381875 19 C 6.831902 5.041405 4.743086 14.145610 3.860762 20 C 6.782831 4.580413 4.854472 13.433751 3.839953 21 C 6.063991 2.199277 1.324018 12.357204 3.507059 22 C 2.314894 6.420802 7.942124 7.768189 4.752867 23 C 7.360572 5.196235 4.986547 14.383588 4.326882 24 C 2.448881 6.707913 8.676416 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829872 4.039280 26 C 3.734636 7.908862 9.797709 4.832220 6.781079 27 C 2.827768 6.493008 8.628861 4.832619 5.528875 28 C 4.870019 8.770231 10.740969 3.509771 7.875786 29 C 4.211875 7.512688 9.682269 3.509991 6.822342 30 C 5.063325 8.595694 10.690764 2.592111 7.896374 31 C 6.457771 9.730031 11.842471 1.163507 9.212537 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997245 2.717272 4.209218 9.414418 2.165401 34 H 4.020376 3.298785 3.917583 11.044479 2.202767 35 H 2.764019 5.292034 7.051112 9.268213 2.818814 36 H 4.039418 5.459981 6.747353 11.021154 2.763029 37 H 3.252510 6.374583 7.829925 10.138455 3.497047 38 H 3.751710 1.945940 4.034374 9.612826 1.929712 39 H 5.198542 3.498032 4.753669 11.357116 2.708862 40 H 7.576369 5.866063 5.271754 15.004224 4.724331 41 H 7.518578 5.170310 5.458686 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969412 3.907831 43 H 3.358744 7.255670 8.681536 7.738361 5.765995 44 H 7.142059 2.102564 2.149592 12.017276 4.873372 45 H 4.093721 8.330610 10.071028 5.636205 7.081809 46 H 2.451901 5.724703 7.913736 5.653692 4.736444 47 H 5.836862 9.731899 11.644287 3.490803 8.861386 48 H 4.845706 7.640656 9.859633 3.491151 7.146761 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740005 4.792659 2.440234 4.674397 6.151394 21 C 4.803384 2.523904 3.401642 5.991364 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183842 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153828 6.678338 8.287731 6.582862 4.722099 27 C 5.200114 5.759697 6.970140 5.365692 4.115424 28 C 7.343975 7.804676 9.381881 7.655479 5.970184 29 C 6.561700 7.031661 8.235478 6.632354 5.500952 30 C 7.521938 7.961436 9.361831 7.679702 6.298334 31 C 8.895118 9.284018 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339616 6.865939 8.569698 6.883059 4.849198 46 H 4.546122 5.144372 6.109927 4.615860 3.708375 47 H 8.285436 8.716949 10.374166 8.627450 6.868297 48 H 7.026928 7.458893 8.474978 6.967850 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091328 6.838659 4.145972 4.710835 22 C 6.647816 7.242809 1.373360 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085137 25 C 4.601332 4.081836 7.278769 5.196785 4.729745 26 C 9.105952 9.076189 2.508231 10.472750 10.449034 27 C 8.052229 7.459988 2.478453 9.349483 8.834832 28 C 10.292111 10.056603 3.777495 11.648708 11.439537 29 C 9.368417 8.618612 3.758438 10.645431 9.979155 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053184 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610860 5.446873 5.718829 34 H 2.909498 4.161984 4.710940 4.189727 5.156944 35 H 4.552301 3.809452 4.074757 5.574066 4.968756 36 H 3.364306 2.985235 5.339776 4.150920 3.836322 37 H 4.554216 4.615819 4.323924 5.523070 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346042 4.591601 7.107793 3.979086 5.090562 43 H 7.566526 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606838 7.994557 5.956906 5.141089 45 H 9.245342 9.484004 2.740934 10.617536 10.833428 46 H 7.273114 6.486977 2.665757 8.524223 7.850023 47 H 11.233636 11.093887 4.655401 12.600033 12.476176 48 H 9.695570 8.687907 4.628098 10.914054 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857956 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229556 7.998857 0.000000 26 C 8.954560 3.030226 11.058678 1.403573 9.168597 27 C 7.979847 3.768087 9.669160 1.403586 7.765876 28 C 10.001078 4.411828 12.147705 2.425106 10.003208 29 C 9.135362 4.951215 10.891641 2.425923 8.729889 30 C 10.085445 5.212709 12.075197 2.799659 9.806370 31 C 11.320538 6.617610 13.334542 4.228263 10.891894 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774726 6.101612 4.628435 3.889821 34 H 2.645931 4.495239 5.140690 5.978569 4.132535 35 H 6.304370 4.871091 5.720386 4.863590 6.451911 36 H 5.961845 5.803234 4.323600 6.375074 6.415182 37 H 6.875979 4.698007 5.949083 5.370857 7.496778 38 H 3.671569 5.579660 5.076559 5.535324 3.129969 39 H 4.555886 7.206183 3.375134 7.309502 4.105547 40 H 4.635720 8.529861 2.164046 9.964693 5.930755 41 H 5.521433 9.389662 2.146654 9.745892 5.205948 42 H 1.080770 6.920718 4.803138 8.245180 3.149570 43 H 7.583069 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778036 8.577876 1.081206 45 H 9.134312 2.739032 11.322259 2.164496 9.572876 46 H 7.321298 4.028631 8.747734 2.148060 6.998046 47 H 10.884310 5.077075 13.148075 3.409861 10.945897 48 H 9.437154 5.892750 11.026529 3.411013 8.802638 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810467 6.134050 8.076503 7.512410 8.386172 33 H 5.729719 4.906798 6.823010 6.145850 7.004495 34 H 7.021977 6.424196 8.241440 7.736904 8.559458 35 H 6.187004 4.660393 7.124842 5.840981 6.979133 36 H 7.660838 6.339977 8.715110 7.573940 8.679938 37 H 6.510593 5.574454 7.607196 6.818735 7.744321 38 H 6.873962 5.161486 7.720612 6.237207 7.446359 39 H 8.703654 6.880744 9.574875 7.945431 9.240759 40 H 11.149291 10.189569 12.374646 11.513552 12.544635 41 H 11.132859 9.363530 12.047624 10.425978 11.728991 42 H 9.277109 8.527590 10.405622 9.741103 10.619149 43 H 2.927945 4.311009 4.259807 5.312154 5.292816 44 H 9.750281 8.194524 10.476590 9.039993 10.153749 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319196 3.301865 0.000000 34 H 9.922302 2.578392 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726967 0.000000 36 H 9.954859 2.501473 4.742707 4.520644 1.775697 37 H 9.050278 2.484130 4.905698 4.855743 1.774315 38 H 8.611358 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894249 4.521066 6.126064 4.663045 6.454474 41 H 12.859137 5.806982 6.570257 6.160507 5.525870 42 H 11.902103 4.726167 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590390 5.260761 5.933796 44 H 11.144902 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842918 5.942475 7.045517 6.646691 46 H 4.597876 5.562338 4.407837 5.911577 3.817250 47 H 2.673530 8.957460 7.718432 9.087708 8.140901 48 H 2.673378 8.041147 6.631974 8.262826 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131079 4.670171 2.395802 0.000000 40 H 4.963710 6.182553 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195778 7.015667 4.496994 5.225835 4.232029 43 H 6.849300 5.675191 6.556661 8.260940 9.374993 44 H 7.091291 8.242619 3.648785 4.462434 6.722093 45 H 7.969825 6.712251 7.409262 9.222953 11.206605 46 H 5.513223 4.975134 4.239870 5.852980 9.414994 47 H 9.700045 8.515758 8.756407 10.637368 13.289672 48 H 7.821450 7.238489 6.321578 7.909404 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585274 0.000000 44 H 5.411250 4.166685 9.274838 0.000000 45 H 11.589522 9.336312 2.281880 10.236915 0.000000 46 H 8.334113 7.931722 4.777185 7.398195 4.298749 47 H 13.104849 11.244263 4.716769 11.428428 2.459643 48 H 10.351439 10.132072 6.331953 8.992339 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053402730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510753931 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1385 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1537 434. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001240 -0.000001682 -0.000001419 2 9 0.000000840 -0.000001173 0.000001106 3 9 -0.000000586 0.000000905 0.000002600 4 8 -0.000000535 0.000000742 0.000000518 5 7 0.000000219 -0.000000483 0.000002339 6 7 0.000000171 -0.000000131 -0.000001451 7 7 -0.000000108 0.000000242 0.000002451 8 7 0.000000235 -0.000000522 0.000004111 9 7 -0.000000730 0.000001176 -0.000003283 10 6 0.000000002 0.000000027 0.000000598 11 6 0.000000130 -0.000000206 -0.000000644 12 6 0.000000523 -0.000000761 0.000001156 13 6 -0.000000133 0.000000285 0.000001110 14 6 -0.000000367 0.000000552 -0.000001239 15 6 0.000000341 -0.000000635 -0.000000976 16 6 0.000000090 -0.000000332 0.000001168 17 6 -0.000000813 0.000001102 0.000001394 18 6 0.000000562 -0.000000692 -0.000001759 19 6 0.000000067 -0.000000131 0.000001728 20 6 -0.000000984 0.000001308 0.000001972 21 6 0.000000556 -0.000000833 0.000003077 22 6 0.000001051 -0.000001563 -0.000001788 23 6 -0.000000512 0.000000685 0.000002139 24 6 0.000000325 -0.000000294 -0.000002120 25 6 -0.000000089 0.000000171 0.000003539 26 6 0.000000503 -0.000000792 -0.000002707 27 6 -0.000000367 0.000000541 -0.000001809 28 6 0.000000299 -0.000000387 -0.000003060 29 6 -0.000000527 0.000000935 -0.000002082 30 6 -0.000000193 0.000000508 -0.000002809 31 6 -0.000000798 0.000000752 -0.000002895 32 1 0.000000502 -0.000000710 -0.000000557 33 1 0.000000544 -0.000000777 0.000000856 34 1 0.000000908 -0.000001311 0.000001073 35 1 -0.000000727 0.000001039 -0.000001274 36 1 -0.000000570 0.000000829 -0.000000872 37 1 -0.000000230 0.000000352 -0.000002026 38 1 -0.000000575 0.000000815 0.000001267 39 1 -0.000001118 0.000001578 0.000001290 40 1 0.000000450 -0.000000628 0.000001908 41 1 -0.000001403 0.000001974 0.000002186 42 1 0.000001022 -0.000001437 0.000002955 43 1 0.000001473 -0.000002069 -0.000002169 44 1 -0.000000545 0.000000740 0.000004079 45 1 0.000001031 -0.000001434 -0.000002961 46 1 -0.000000633 0.000000912 -0.000001386 47 1 0.000000568 -0.000000774 -0.000003447 48 1 -0.000001109 0.000001587 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000036 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 2.23D-11 DEPred=-2.76D-12 R=-8.06D+00 Trust test=-8.06D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00136 0.00262 0.00330 0.00372 0.00624 Eigenvalues --- 0.00682 0.01017 0.01231 0.01475 0.01539 Eigenvalues --- 0.01826 0.01888 0.01927 0.02052 0.02061 Eigenvalues --- 0.02124 0.02130 0.02166 0.02176 0.02179 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02254 0.02259 0.02272 0.02458 Eigenvalues --- 0.02500 0.02511 0.02794 0.03527 0.04037 Eigenvalues --- 0.04897 0.05065 0.05341 0.05624 0.05651 Eigenvalues --- 0.05681 0.05899 0.06269 0.06687 0.06845 Eigenvalues --- 0.07860 0.08456 0.08497 0.09190 0.12549 Eigenvalues --- 0.13894 0.14791 0.15550 0.15959 0.15996 Eigenvalues --- 0.16000 0.16005 0.16008 0.16011 0.16022 Eigenvalues --- 0.16068 0.16118 0.16214 0.16366 0.17190 Eigenvalues --- 0.17714 0.20133 0.20720 0.21812 0.21987 Eigenvalues --- 0.22553 0.22773 0.23081 0.23906 0.24142 Eigenvalues --- 0.24386 0.24674 0.24926 0.25010 0.25101 Eigenvalues --- 0.25327 0.25589 0.25863 0.26520 0.27351 Eigenvalues --- 0.28186 0.28752 0.30593 0.31631 0.32106 Eigenvalues --- 0.32775 0.33716 0.34242 0.34447 0.34452 Eigenvalues --- 0.34556 0.34615 0.34884 0.35105 0.35337 Eigenvalues --- 0.35361 0.35416 0.35471 0.35538 0.35561 Eigenvalues --- 0.35565 0.35904 0.36021 0.36145 0.36490 Eigenvalues --- 0.36963 0.41202 0.41970 0.42317 0.42734 Eigenvalues --- 0.43262 0.44638 0.44968 0.45690 0.46078 Eigenvalues --- 0.46557 0.46714 0.47200 0.47454 0.47696 Eigenvalues --- 0.48373 0.49297 0.49722 0.50059 0.52357 Eigenvalues --- 0.52718 0.53787 0.55056 0.56384 0.60782 Eigenvalues --- 0.63302 0.66871 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.17850587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36461746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004814 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 0.00000 0.00000 -0.00001 -0.00001 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 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0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.679321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626969 2 9 0 -3.562395 -1.014978 1.752431 3 9 0 -6.953971 -0.905606 -1.479299 4 8 0 -0.769888 0.274402 -1.204651 5 7 0 -2.137330 1.986086 0.763325 6 7 0 1.555953 -1.069002 0.257764 7 7 0 -1.854304 2.696410 -0.350244 8 7 0 -3.725074 3.486010 0.631350 9 7 0 8.612464 0.930608 -1.744870 10 6 0 -1.497531 -0.216585 -0.102438 11 6 0 -0.873336 -1.583197 0.304560 12 6 0 -1.380397 0.793585 1.067031 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802358 -2.536721 -0.889493 15 6 0 0.488935 -1.406945 0.914057 16 6 0 -3.934269 -0.801749 0.468442 17 6 0 -3.417890 -0.209620 -1.772297 18 6 0 2.655409 -0.964874 1.078218 19 6 0 -5.274558 -0.972002 0.160046 20 6 0 -4.752584 -0.369377 -2.133824 21 6 0 -3.259325 2.458875 1.324960 22 6 0 2.411234 -1.234820 2.402463 23 6 0 -5.660634 -0.748165 -1.155008 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835225 3.584356 -0.383884 26 6 0 5.139128 -0.645887 1.221769 27 6 0 3.981896 -0.107999 -0.831998 28 6 0 6.341863 -0.258927 0.652602 29 6 0 5.179283 0.280124 -1.412944 30 6 0 6.366923 0.207660 -0.670659 31 6 0 7.604536 0.605942 -1.262771 32 1 0 -1.531700 -2.009325 1.068493 33 1 0 -0.329667 1.063312 1.196376 34 1 0 -1.763199 0.383654 2.000254 35 1 0 -0.133377 -2.135640 -1.652284 36 1 0 -1.793948 -2.674877 -1.328513 37 1 0 -0.424963 -3.511931 -0.571083 38 1 0 -0.984555 1.224230 -1.279168 39 1 0 -2.686345 0.080412 -2.518312 40 1 0 -5.988808 -1.266191 0.920334 41 1 0 -5.089226 -0.205188 -3.151704 42 1 0 -3.685173 2.035984 2.223783 43 1 0 3.094479 -1.210525 3.240057 44 1 0 -2.900049 4.327740 -1.166306 45 1 0 5.137005 -1.019549 2.240715 46 1 0 3.056222 -0.054246 -1.394911 47 1 0 7.263719 -0.320222 1.221948 48 1 0 5.202730 0.641044 -2.436247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546396 4.266723 6.301645 0.000000 5 N 4.998379 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332394 8.686938 3.058256 4.819699 7 N 5.870448 4.594913 6.344753 2.787847 1.350815 8 N 7.094324 4.641356 5.845247 4.734812 2.188177 9 N 9.345410 12.815756 15.676610 9.420774 11.088875 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593849 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112574 6.391459 2.828921 4.996973 15 C 1.749285 4.155693 7.834306 2.983369 4.293327 16 C 5.234478 1.353656 3.594868 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254451 9.944073 4.298832 5.637169 19 C 6.553961 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883540 3.513152 5.730097 4.167511 1.340834 22 C 1.712618 6.012912 10.143151 5.040690 5.809513 23 C 7.505219 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622820 11.078320 5.079523 6.601690 25 C 7.016891 5.123133 6.190619 3.986861 2.087489 26 C 4.703081 8.725499 12.393799 6.453752 7.751406 27 C 4.966720 8.026095 10.984005 4.781689 6.661470 28 C 6.077430 9.993776 13.481187 7.369589 8.772062 29 C 6.285471 9.386896 12.191235 5.952820 7.821719 30 C 6.759672 10.293569 13.391769 7.157072 8.805761 31 C 8.184270 11.679861 14.638367 8.381186 10.045587 32 H 2.797563 2.362249 6.091836 3.311034 4.052558 33 H 3.242728 3.883171 7.410619 2.565366 2.075257 34 H 3.292184 2.292312 6.380721 3.357084 2.058581 35 H 4.400363 4.960457 6.932778 2.532554 5.180697 36 H 4.822493 3.921082 5.457004 3.124466 5.120379 37 H 3.893415 4.634325 7.088423 3.854440 5.911095 38 H 5.145714 4.566170 6.341150 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972095 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779755 3.089599 5.748984 4.832827 2.128672 43 H 2.449533 6.823873 11.105703 6.074024 6.612439 44 H 7.958829 6.123918 6.627229 4.579148 3.128667 45 H 4.435732 8.713094 12.650818 6.959615 8.008276 46 H 4.892904 7.391540 10.046686 3.844910 5.982802 47 H 6.781245 10.861346 14.483857 8.413133 9.690671 48 H 7.109328 9.854686 12.292000 6.109290 8.119291 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984049 2.255388 0.000000 9 N 7.602850 10.705899 12.821519 0.000000 10 C 3.190631 2.945206 4.382876 10.306582 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570195 2.419505 3.596732 10.381851 1.549781 13 C 4.631069 3.311405 4.125343 11.732344 1.531776 14 C 3.005333 5.364983 6.865022 10.069405 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500759 4.151340 4.295950 12.857695 2.570216 17 C 5.440478 3.593333 4.419226 12.084299 2.544848 18 C 1.375787 5.981891 7.792344 6.859241 4.381872 19 C 6.831899 5.041407 4.743090 14.145600 3.860762 20 C 6.782831 4.580418 4.854480 13.433754 3.839953 21 C 6.063970 2.199277 1.324018 12.357137 3.507060 22 C 2.314894 6.420809 7.942125 7.768185 4.752871 23 C 7.360570 5.196238 4.986553 14.383586 4.326882 24 C 2.448881 6.707887 8.676384 5.391769 5.483907 25 C 6.430233 1.323550 1.353589 11.829803 4.039280 26 C 3.734631 7.908873 9.797716 4.832220 6.781082 27 C 2.827774 6.492922 8.628770 4.832619 5.528849 28 C 4.870016 8.770227 10.740960 3.509771 7.875785 29 C 4.211879 7.512598 9.682170 3.509991 6.822316 30 C 5.063326 8.595646 10.690706 2.592111 7.896360 31 C 6.457772 9.729975 11.842404 1.163507 9.212521 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997218 2.717272 4.209217 9.414364 2.165401 34 H 4.020355 3.298785 3.917584 11.044433 2.202766 35 H 2.764026 5.292033 7.051115 9.268235 2.818814 36 H 4.039424 5.459980 6.747358 11.021174 2.763028 37 H 3.252525 6.374582 7.829927 10.138492 3.497047 38 H 3.751701 1.945939 4.034374 9.612797 1.929712 39 H 5.198543 3.498036 4.753676 11.357119 2.708862 40 H 7.576365 5.866063 5.271757 15.004212 4.724331 41 H 7.518580 5.170316 5.458695 13.820475 4.711520 42 H 6.401216 3.227051 2.154068 12.969346 3.907832 43 H 3.358744 7.255678 8.681537 7.738353 5.766000 44 H 7.142041 2.102564 2.149592 12.017204 4.873372 45 H 4.093712 8.330656 10.071075 5.636206 7.081821 46 H 2.451912 5.724571 7.913604 5.653692 4.736403 47 H 5.836858 9.731917 11.644302 3.490802 8.861391 48 H 4.845713 7.640528 9.859496 3.491151 7.146726 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486599 17 C 3.560169 3.635874 1.395881 3.610506 4.890130 18 C 3.665094 4.402276 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852881 5.828856 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803384 2.523904 3.401644 5.991366 5.400265 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924326 5.525287 6.981922 5.317984 3.577938 25 C 5.570149 3.465557 4.006145 6.469603 6.135778 26 C 6.153824 6.678340 8.287733 6.582851 4.722095 27 C 5.200120 5.759631 6.970124 5.365731 4.115427 28 C 7.343972 7.804668 9.381881 7.655475 5.970182 29 C 6.561706 7.031595 8.235462 6.632393 5.500954 30 C 7.521939 7.961397 9.361823 7.679720 6.298334 31 C 8.895120 9.283975 10.655549 8.982846 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187424 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075415 35 H 2.163787 4.186896 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418016 2.703418 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906709 40 H 5.162143 5.049916 3.426957 5.638172 6.479275 41 H 5.623023 5.705321 3.426524 5.378744 7.006462 42 H 4.968734 2.862451 3.710861 6.238008 5.567075 43 H 4.949706 5.363116 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978520 45 H 6.339606 6.865968 8.569705 6.883026 4.849191 46 H 4.546133 5.144275 6.109902 4.615926 3.708381 47 H 8.285431 8.716955 10.374170 8.627435 6.868294 48 H 7.026937 7.458806 8.474956 6.967906 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751356 0.000000 19 C 1.385810 2.786107 7.982948 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438145 4.091333 6.838642 4.145975 4.710840 22 C 6.647811 7.242813 1.373359 8.010550 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880097 7.709290 1.467749 9.231644 9.085138 25 C 4.601334 4.081843 7.278756 5.196788 4.729752 26 C 9.105950 9.076195 2.508230 10.472748 10.449039 27 C 8.052211 7.459981 2.478453 9.349470 8.834829 28 C 10.292107 10.056607 3.777494 11.648705 11.439542 29 C 9.368399 8.618606 3.758438 10.645417 9.979153 30 C 10.413021 9.855470 4.267171 11.730548 11.230194 31 C 11.752561 11.064295 5.695748 13.053174 12.426117 32 H 2.755111 3.855741 4.315420 3.988772 4.828908 33 H 4.123287 4.468836 3.610842 5.446874 5.718830 34 H 2.909498 4.161985 4.710920 4.189727 5.156944 35 H 4.552310 3.809460 4.074759 5.574077 4.968766 36 H 3.364317 2.985235 5.339779 4.150932 3.836324 37 H 4.554221 4.615820 4.323931 5.523076 5.571904 38 H 3.982405 2.867093 4.857858 5.029801 4.179481 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846461 2.167060 8.857129 3.404414 1.084604 42 H 3.346043 4.591605 7.107774 3.979088 5.090566 43 H 7.566522 8.278675 2.219611 8.920995 9.547907 44 H 5.482123 4.606844 7.994546 5.956909 5.141097 45 H 9.245345 9.484012 2.740932 10.617537 10.833433 46 H 7.273088 6.486963 2.665758 8.524205 7.850016 47 H 11.233636 11.093895 4.655401 12.600033 12.476183 48 H 9.695546 8.687897 4.628097 10.914037 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834449 0.000000 24 C 7.857924 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229561 7.998828 0.000000 26 C 8.954564 3.030229 11.058679 1.403573 9.168608 27 C 7.979762 3.768082 9.669154 1.403586 7.765786 28 C 10.001067 4.411828 12.147706 2.425106 10.003203 29 C 9.135272 4.951210 10.891635 2.425922 8.729791 30 C 10.085391 5.212706 12.075195 2.799659 9.806316 31 C 11.320476 6.617607 13.334540 4.228263 10.891831 32 H 4.797424 4.233918 4.856190 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628403 3.889821 34 H 2.645932 4.495233 5.140690 5.978541 4.132535 35 H 6.304372 4.871088 5.720397 4.863599 6.451913 36 H 5.961850 5.803232 4.323608 6.375082 6.415183 37 H 6.875981 4.698003 5.949086 5.370875 7.496779 38 H 3.671568 5.579670 5.076562 5.535314 3.129969 39 H 4.555890 7.206190 3.375134 7.309506 4.105554 40 H 4.635722 8.529853 2.164046 9.964684 5.930757 41 H 5.521439 9.389665 2.146654 9.745897 5.205957 42 H 1.080770 6.920712 4.803141 8.245147 3.149570 43 H 7.583068 1.081193 9.807262 2.945888 8.443057 44 H 3.134987 8.478674 5.778042 8.577849 1.081206 45 H 9.134353 2.739039 11.322261 2.164495 9.572926 46 H 7.321176 4.028624 8.747723 2.148060 6.997910 47 H 10.884321 5.077077 13.148078 3.409861 10.945916 48 H 9.437032 5.892744 11.026520 3.411012 8.802499 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810462 6.134056 8.076500 7.512416 8.386174 33 H 5.729723 4.906714 6.822999 6.145768 7.004447 34 H 7.021973 6.424133 8.241426 7.736840 8.559418 35 H 6.186990 4.660436 7.124836 5.841024 6.979151 36 H 7.660827 6.340012 8.715105 7.573976 8.679954 37 H 6.510578 5.574516 7.607193 6.818796 7.744352 38 H 6.873974 5.161437 7.720615 6.237157 7.446336 39 H 8.703663 6.880741 9.574884 7.945429 9.240762 40 H 11.149287 10.189554 12.374640 11.513537 12.544624 41 H 11.132866 9.363532 12.047632 10.425982 11.728997 42 H 9.277109 8.527509 10.405608 9.741017 10.619096 43 H 2.927950 4.310998 4.259808 5.312143 5.292810 44 H 9.750294 8.194432 10.476587 9.039891 10.153694 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319144 3.301868 0.000000 34 H 9.922257 2.578395 1.778530 0.000000 35 H 8.218472 3.061681 4.287971 4.726965 0.000000 36 H 9.954877 2.501474 4.742704 4.520647 1.775697 37 H 9.050312 2.484130 4.905695 4.855743 1.774315 38 H 8.611331 4.033207 2.565754 3.473826 3.486037 39 H 10.380501 4.308756 4.507653 4.621861 3.489776 40 H 13.894237 4.521063 6.126064 4.663045 6.454485 41 H 12.859144 5.806975 6.570258 6.160508 5.525880 42 H 11.902042 4.726169 3.641576 2.544434 6.711304 43 H 6.626886 5.172553 4.590397 5.260756 5.933793 44 H 11.144837 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842908 5.942513 7.045539 6.646656 46 H 4.597876 5.562349 4.407715 5.911491 3.817327 47 H 2.673530 8.957455 7.718441 9.087708 8.140884 48 H 2.673378 8.041156 6.631868 8.262745 6.066186 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395807 0.000000 40 H 4.963724 6.182560 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732647 2.501317 4.303076 42 H 6.195785 7.015669 4.496994 5.225839 4.232030 43 H 6.849298 5.675186 6.556672 8.260948 9.374984 44 H 7.091291 8.242620 3.648784 4.462442 6.722095 45 H 7.969794 6.712203 7.409293 9.222964 11.206603 46 H 5.513281 4.975232 4.239785 5.852969 9.414974 47 H 9.700030 8.515738 8.756423 10.637379 13.289669 48 H 7.821503 7.238575 6.321505 7.909396 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411260 4.166686 9.274847 0.000000 45 H 11.589528 9.336348 2.281900 10.236969 0.000000 46 H 8.334113 7.931609 4.777172 7.398056 4.298749 47 H 13.104858 11.244270 4.716774 11.428451 2.459645 48 H 10.351442 10.131957 6.331939 8.992191 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060597449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517948566 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2252 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001143 -0.000001718 -0.000001273 2 9 0.000000762 -0.000001137 0.000000844 3 9 -0.000000683 0.000000888 0.000002575 4 8 -0.000000466 0.000000741 0.000000676 5 7 0.000000581 -0.000000719 0.000002266 6 7 0.000000012 -0.000000215 -0.000001198 7 7 -0.000000206 0.000000151 0.000002739 8 7 0.000000368 -0.000000392 0.000003758 9 7 -0.000000824 0.000001140 -0.000003252 10 6 -0.000000084 0.000000098 0.000000493 11 6 0.000000142 -0.000000224 -0.000000562 12 6 0.000000454 -0.000000602 0.000001174 13 6 -0.000000324 0.000000233 0.000001090 14 6 -0.000000385 0.000000533 -0.000001280 15 6 0.000000626 -0.000000532 -0.000001259 16 6 0.000000378 -0.000000334 0.000001379 17 6 -0.000000751 0.000001095 0.000001502 18 6 0.000000292 -0.000000724 -0.000001868 19 6 0.000000256 -0.000000173 0.000002012 20 6 -0.000000840 0.000001367 0.000001860 21 6 0.000000582 -0.000000767 0.000002914 22 6 0.000001190 -0.000001515 -0.000001905 23 6 -0.000000665 0.000000704 0.000001927 24 6 0.000000133 -0.000000342 -0.000002063 25 6 -0.000000433 0.000000329 0.000003732 26 6 0.000000791 -0.000000717 -0.000002627 27 6 -0.000000341 0.000000591 -0.000002115 28 6 0.000000320 -0.000000401 -0.000002952 29 6 -0.000000693 0.000000881 -0.000002110 30 6 -0.000000361 0.000000423 -0.000002654 31 6 -0.000000440 0.000000857 -0.000003035 32 1 0.000000531 -0.000000716 -0.000000594 33 1 0.000000536 -0.000000806 0.000000863 34 1 0.000000912 -0.000001286 0.000001038 35 1 -0.000000717 0.000001039 -0.000001283 36 1 -0.000000562 0.000000831 -0.000000863 37 1 -0.000000233 0.000000355 -0.000002026 38 1 -0.000000614 0.000000776 0.000001210 39 1 -0.000001141 0.000001588 0.000001293 40 1 0.000000373 -0.000000653 0.000001925 41 1 -0.000001434 0.000001976 0.000002180 42 1 0.000000995 -0.000001486 0.000003051 43 1 0.000001491 -0.000002093 -0.000002086 44 1 -0.000000517 0.000000662 0.000004153 45 1 0.000001019 -0.000001394 -0.000002921 46 1 -0.000000599 0.000000870 -0.000001347 47 1 0.000000525 -0.000000743 -0.000003456 48 1 -0.000001097 0.000001562 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004153 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000053 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 2.05D-11 DEPred=-1.68D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00119 0.00218 0.00360 0.00376 0.00641 Eigenvalues --- 0.00680 0.01025 0.01270 0.01462 0.01540 Eigenvalues --- 0.01827 0.01896 0.01927 0.02051 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02207 0.02222 0.02232 Eigenvalues --- 0.02245 0.02255 0.02260 0.02273 0.02456 Eigenvalues --- 0.02501 0.02511 0.02794 0.03515 0.04043 Eigenvalues --- 0.04892 0.05087 0.05367 0.05630 0.05653 Eigenvalues --- 0.05681 0.05892 0.06271 0.06697 0.06843 Eigenvalues --- 0.07869 0.08453 0.08519 0.09198 0.12626 Eigenvalues --- 0.14298 0.14822 0.15546 0.15965 0.15996 Eigenvalues --- 0.16000 0.16006 0.16007 0.16011 0.16024 Eigenvalues --- 0.16069 0.16120 0.16239 0.16357 0.17176 Eigenvalues --- 0.17738 0.20166 0.20733 0.21830 0.22013 Eigenvalues --- 0.22570 0.22783 0.23172 0.23956 0.24141 Eigenvalues --- 0.24443 0.24692 0.24928 0.25007 0.25118 Eigenvalues --- 0.25331 0.25632 0.25895 0.26526 0.27339 Eigenvalues --- 0.28184 0.28738 0.30632 0.31671 0.32180 Eigenvalues --- 0.32849 0.33721 0.34249 0.34452 0.34462 Eigenvalues --- 0.34570 0.34627 0.34880 0.35161 0.35339 Eigenvalues --- 0.35366 0.35425 0.35474 0.35545 0.35562 Eigenvalues --- 0.35601 0.35908 0.36048 0.36160 0.36547 Eigenvalues --- 0.36969 0.41497 0.42112 0.42348 0.42768 Eigenvalues --- 0.43276 0.44739 0.45034 0.45653 0.46124 Eigenvalues --- 0.46561 0.46853 0.47268 0.47471 0.47792 Eigenvalues --- 0.48600 0.49393 0.49748 0.50069 0.52408 Eigenvalues --- 0.52996 0.53811 0.55539 0.56467 0.60893 Eigenvalues --- 0.63390 0.67110 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.19981562D-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: 0.42338 0.57662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002702 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.214106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634610 2.626968 2 9 0 -3.562398 -1.014991 1.752424 3 9 0 -6.953966 -0.905607 -1.479315 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854316 2.696416 -0.350223 8 7 0 -3.725090 3.486003 0.631372 9 7 0 8.612472 0.930578 -1.744884 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889501 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259339 2.458866 1.324977 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584358 -0.383860 26 6 0 5.139125 -0.645846 1.221781 27 6 0 3.981907 -0.108048 -0.832017 28 6 0 6.341862 -0.258893 0.652611 29 6 0 5.179295 0.280067 -1.412966 30 6 0 6.366929 0.207645 -0.670667 31 6 0 7.604543 0.605919 -1.262782 32 1 0 -1.531696 -2.009326 1.068487 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135623 -1.652290 36 1 0 -1.793942 -2.674865 -1.328522 37 1 0 -0.424955 -3.511920 -0.571097 38 1 0 -0.984558 1.224245 -1.279155 39 1 0 -2.686340 0.080430 -2.518309 40 1 0 -5.988809 -1.266206 0.920318 41 1 0 -5.089218 -0.205172 -3.151710 42 1 0 -3.685187 2.035969 2.223797 43 1 0 3.094479 -1.210520 3.240057 44 1 0 -2.900066 4.327746 -1.166278 45 1 0 5.136997 -1.019466 2.240742 46 1 0 3.056238 -0.054326 -1.394941 47 1 0 7.263712 -0.320155 1.221969 48 1 0 5.202748 0.640950 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870440 4.594912 6.344750 2.787847 1.350815 8 N 7.094317 4.641355 5.845244 4.734813 2.188177 9 N 9.345411 12.815766 15.676609 9.420778 11.088903 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513152 5.730096 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040684 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601704 25 C 7.016883 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751399 27 C 4.966721 8.026109 10.984007 4.781702 6.661513 28 C 6.077430 9.993780 13.481186 7.369584 8.772062 29 C 6.285473 9.386910 12.191236 5.952831 7.821763 30 C 6.759673 10.293578 13.391769 7.157075 8.805784 31 C 8.184271 11.679871 14.638366 8.381190 10.045613 32 H 2.797565 2.362249 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822497 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089600 5.748985 4.832827 2.128672 43 H 2.449532 6.823877 11.105705 6.074018 6.612439 44 H 7.958821 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008249 46 H 4.892906 7.391558 10.046690 3.844934 5.982869 47 H 6.781244 10.861346 14.483855 8.413124 9.690659 48 H 7.109330 9.854704 12.292002 6.109309 8.119352 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705929 12.821553 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381872 1.549781 13 C 4.631070 3.311404 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151338 4.295948 12.857701 2.570216 17 C 5.440478 3.593330 4.419225 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357168 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707900 8.676399 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829837 4.039280 26 C 3.734634 7.908864 9.797708 4.832220 6.781079 27 C 2.827771 6.492969 8.628819 4.832619 5.528863 28 C 4.870018 8.770226 10.740960 3.509771 7.875784 29 C 4.211877 7.512646 9.682222 3.509991 6.822329 30 C 5.063325 8.595670 10.690734 2.592111 7.896366 31 C 6.457771 9.730003 11.842436 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997231 2.717273 4.209217 9.414389 2.165401 34 H 4.020364 3.298785 3.917583 11.044455 2.202767 35 H 2.764022 5.292034 7.051115 9.268223 2.818814 36 H 4.039421 5.459979 6.747356 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612811 1.929712 39 H 5.198542 3.498034 4.753675 11.357116 2.708862 40 H 7.576367 5.866061 5.271755 15.004218 4.724331 41 H 7.518579 5.170312 5.458693 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969376 3.907832 43 H 3.358744 7.255676 8.681537 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017240 4.873372 45 H 4.093717 8.330627 10.071044 5.636205 7.081814 46 H 2.451905 5.724645 7.913677 5.653692 4.736425 47 H 5.836861 9.731903 11.644287 3.490803 8.861386 48 H 4.845709 7.640598 9.859570 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795242 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200117 5.759666 6.970133 5.365709 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561703 7.031629 8.235470 6.632372 5.500953 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283995 10.655553 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567078 43 H 4.949706 5.363116 7.152789 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883046 4.849196 46 H 4.546126 5.144328 6.109916 4.615888 3.708377 47 H 8.285434 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458852 8.474968 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601332 4.081840 7.278763 5.196785 4.729748 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459985 2.478453 9.349477 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979154 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156944 35 H 4.552306 3.809456 4.074757 5.574073 4.968762 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615819 4.323928 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107782 3.979089 5.090568 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141092 45 H 9.245342 9.484007 2.740934 10.617536 10.833430 46 H 7.273102 6.486971 2.665758 8.524215 7.850020 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695559 8.687902 4.628097 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998842 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168599 27 C 7.979807 3.768085 9.669157 1.403586 7.765835 28 C 10.001067 4.411828 12.147705 2.425106 10.003202 29 C 9.135319 4.951213 10.891638 2.425923 8.729844 30 C 10.085417 5.212707 12.075196 2.799659 9.806343 31 C 11.320505 6.617609 13.334540 4.228263 10.891862 32 H 4.797423 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628418 3.889821 34 H 2.645932 4.495236 5.140690 5.978554 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698005 5.949084 5.370867 7.496779 38 H 3.671569 5.579666 5.076560 5.535320 3.129970 39 H 4.555890 7.206187 3.375134 7.309504 4.105552 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521438 9.389663 2.146654 9.745894 5.205953 42 H 1.080770 6.920714 4.803143 8.245162 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577863 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572894 46 H 7.321243 4.028629 8.747729 2.148060 6.997987 47 H 10.884309 5.077076 13.148076 3.409861 10.945900 48 H 9.437098 5.892748 11.026525 3.411013 8.802575 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729717 4.906758 6.823001 6.145811 7.004469 34 H 7.021972 6.424166 8.241430 7.736873 8.559437 35 H 6.186999 4.660411 7.124840 5.841000 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679946 37 H 6.510590 5.574483 7.607198 6.818763 7.744337 38 H 6.873967 5.161464 7.720612 6.237184 7.446348 39 H 8.703658 6.880743 9.574879 7.945430 9.240760 40 H 11.149288 10.189562 12.374642 11.513545 12.544629 41 H 11.132862 9.363531 12.047627 10.425979 11.728994 42 H 9.277103 8.527551 10.405610 9.741061 10.619120 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750284 8.194483 10.476585 9.039946 10.153721 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319169 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489774 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806978 6.570258 6.160508 5.525875 42 H 11.902070 4.726169 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144869 6.857484 4.779710 5.184144 7.047406 45 H 4.583157 6.842915 5.942487 7.045522 6.646677 46 H 4.597876 5.562342 4.407782 5.911538 3.817282 47 H 2.673530 8.957459 7.718431 9.087704 8.140894 48 H 2.673378 8.041151 6.631925 8.262788 6.066150 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732645 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225839 4.232032 43 H 6.849298 5.675188 6.556668 8.260945 9.374988 44 H 7.091290 8.242619 3.648785 4.462439 6.722092 45 H 7.969813 6.712234 7.409275 9.222958 11.206603 46 H 5.513247 4.975177 4.239833 5.852975 9.414985 47 H 9.700040 8.515753 8.756412 10.637372 13.289669 48 H 7.821473 7.238528 6.321545 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411254 4.166685 9.274845 0.000000 45 H 11.589525 9.336322 2.281888 10.236935 0.000000 46 H 8.334113 7.931671 4.777180 7.398135 4.298749 47 H 13.104853 11.244259 4.716771 11.428433 2.459644 48 H 10.351440 10.132018 6.331948 8.992272 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056960344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514311543 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2603. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2415 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001191 -0.000001697 -0.000001360 2 9 0.000000804 -0.000001157 0.000000972 3 9 -0.000000655 0.000000894 0.000002577 4 8 -0.000000513 0.000000764 0.000000563 5 7 0.000000393 -0.000000498 0.000002203 6 7 0.000000152 -0.000000171 -0.000001306 7 7 -0.000000197 0.000000215 0.000002602 8 7 0.000000269 -0.000000402 0.000003902 9 7 -0.000000775 0.000001158 -0.000003260 10 6 -0.000000052 0.000000057 0.000000553 11 6 0.000000182 -0.000000228 -0.000000586 12 6 0.000000501 -0.000000708 0.000001152 13 6 -0.000000185 0.000000265 0.000001121 14 6 -0.000000390 0.000000549 -0.000001213 15 6 0.000000394 -0.000000603 -0.000001109 16 6 0.000000220 -0.000000344 0.000001316 17 6 -0.000000797 0.000001103 0.000001403 18 6 0.000000575 -0.000000682 -0.000001770 19 6 0.000000074 -0.000000143 0.000001758 20 6 -0.000000976 0.000001321 0.000001937 21 6 0.000000571 -0.000000890 0.000003094 22 6 0.000001106 -0.000001523 -0.000001927 23 6 -0.000000468 0.000000699 0.000002115 24 6 0.000000190 -0.000000316 -0.000002126 25 6 -0.000000150 0.000000178 0.000003617 26 6 0.000000518 -0.000000774 -0.000002725 27 6 -0.000000354 0.000000532 -0.000001790 28 6 0.000000300 -0.000000426 -0.000002948 29 6 -0.000000713 0.000000920 -0.000002143 30 6 -0.000000318 0.000000441 -0.000002696 31 6 -0.000000486 0.000000858 -0.000003046 32 1 0.000000505 -0.000000705 -0.000000573 33 1 0.000000539 -0.000000786 0.000000856 34 1 0.000000901 -0.000001308 0.000001083 35 1 -0.000000714 0.000001049 -0.000001293 36 1 -0.000000579 0.000000823 -0.000000883 37 1 -0.000000227 0.000000347 -0.000002036 38 1 -0.000000587 0.000000793 0.000001254 39 1 -0.000001124 0.000001586 0.000001285 40 1 0.000000436 -0.000000636 0.000001919 41 1 -0.000001403 0.000001976 0.000002196 42 1 0.000000988 -0.000001473 0.000003023 43 1 0.000001476 -0.000002075 -0.000002139 44 1 -0.000000545 0.000000712 0.000004120 45 1 0.000001036 -0.000001424 -0.000002939 46 1 -0.000000601 0.000000903 -0.000001386 47 1 0.000000576 -0.000000762 -0.000003446 48 1 -0.000001086 0.000001585 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000015 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= 1.36D-12 DEPred=-2.21D-11 R=-6.16D-02 Trust test=-6.16D-02 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00146 0.00243 0.00339 0.00361 0.00618 Eigenvalues --- 0.00682 0.01021 0.01239 0.01472 0.01539 Eigenvalues --- 0.01825 0.01893 0.01926 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02244 0.02255 0.02259 0.02272 0.02461 Eigenvalues --- 0.02502 0.02511 0.02792 0.03530 0.04036 Eigenvalues --- 0.04897 0.05064 0.05349 0.05620 0.05652 Eigenvalues --- 0.05681 0.05903 0.06271 0.06687 0.06842 Eigenvalues --- 0.07860 0.08464 0.08510 0.09188 0.12505 Eigenvalues --- 0.13743 0.14784 0.15571 0.15960 0.15996 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16023 Eigenvalues --- 0.16069 0.16113 0.16199 0.16367 0.17191 Eigenvalues --- 0.17712 0.20189 0.20748 0.21828 0.21991 Eigenvalues --- 0.22540 0.22778 0.23019 0.23871 0.24157 Eigenvalues --- 0.24406 0.24689 0.24935 0.25010 0.25115 Eigenvalues --- 0.25339 0.25622 0.25857 0.26479 0.27335 Eigenvalues --- 0.28223 0.28750 0.30652 0.31632 0.32110 Eigenvalues --- 0.32803 0.33706 0.34236 0.34425 0.34452 Eigenvalues --- 0.34519 0.34608 0.34892 0.35061 0.35338 Eigenvalues --- 0.35365 0.35406 0.35467 0.35535 0.35558 Eigenvalues --- 0.35572 0.35907 0.36032 0.36111 0.36514 Eigenvalues --- 0.36931 0.41150 0.41982 0.42303 0.42656 Eigenvalues --- 0.43263 0.44706 0.44929 0.45680 0.46063 Eigenvalues --- 0.46538 0.46701 0.47116 0.47443 0.47669 Eigenvalues --- 0.48398 0.49338 0.49715 0.49858 0.52439 Eigenvalues --- 0.52825 0.53793 0.55130 0.56397 0.60857 Eigenvalues --- 0.63240 0.66921 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.51663543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45723671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 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0.00000 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.315406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626970 2 9 0 -3.562397 -1.014987 1.752426 3 9 0 -6.953967 -0.905610 -1.479310 4 8 0 -0.769887 0.274413 -1.204643 5 7 0 -2.137339 1.986086 0.763335 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854313 2.696414 -0.350232 8 7 0 -3.725086 3.486006 0.631362 9 7 0 8.612470 0.930588 -1.744880 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583192 0.304560 12 6 0 -1.380403 0.793585 1.067039 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802354 -2.536713 -0.889496 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160037 20 6 0 -4.752579 -0.369372 -2.133828 21 6 0 -3.259336 2.458870 1.324970 22 6 0 2.411235 -1.234813 2.402463 23 6 0 -5.660631 -0.748167 -1.155016 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835236 3.584357 -0.383870 26 6 0 5.139128 -0.645867 1.221774 27 6 0 3.981902 -0.108025 -0.832009 28 6 0 6.341864 -0.258912 0.652606 29 6 0 5.179290 0.280093 -1.412957 30 6 0 6.366927 0.207649 -0.670664 31 6 0 7.604541 0.605926 -1.262778 32 1 0 -1.531697 -2.009324 1.068491 33 1 0 -0.329674 1.063315 1.196388 34 1 0 -1.763207 0.383650 2.000259 35 1 0 -0.133375 -2.135629 -1.652287 36 1 0 -1.793944 -2.674870 -1.328516 37 1 0 -0.424957 -3.511923 -0.571090 38 1 0 -0.984558 1.224240 -1.279160 39 1 0 -2.686341 0.080423 -2.518310 40 1 0 -5.988808 -1.266202 0.920323 41 1 0 -5.089220 -0.205180 -3.151708 42 1 0 -3.685184 2.035976 2.223791 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900061 4.327744 -1.166290 45 1 0 5.137002 -1.019507 2.240728 46 1 0 3.056231 -0.054287 -1.394927 47 1 0 7.263717 -0.320190 1.221958 48 1 0 5.202740 0.640993 -2.436266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301645 0.000000 5 N 4.998375 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819706 7 N 5.870443 4.594913 6.344751 2.787847 1.350815 8 N 7.094321 4.641357 5.845246 4.734812 2.188177 9 N 9.345411 12.815764 15.676610 9.420777 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254455 9.944074 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558642 21 C 5.883537 3.513153 5.730097 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079524 6.601701 25 C 7.016887 5.123133 6.190617 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453749 7.751407 27 C 4.966720 8.026104 10.984005 4.781696 6.661496 28 C 6.077430 9.993780 13.481187 7.369587 8.772066 29 C 6.285472 9.386905 12.191235 5.952826 7.821746 30 C 6.759673 10.293575 13.391769 7.157074 8.805778 31 C 8.184271 11.679868 14.638366 8.381189 10.045605 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932773 2.532554 5.180698 36 H 4.822495 3.921077 5.457000 3.124469 5.120378 37 H 3.893419 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779753 3.089601 5.748985 4.832827 2.128672 43 H 2.449533 6.823877 11.105705 6.074020 6.612441 44 H 7.958824 6.123918 6.627226 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959609 8.008266 46 H 4.892905 7.391551 10.046688 3.844923 5.982841 47 H 6.781244 10.861348 14.483856 8.413129 9.690670 48 H 7.109329 9.854697 12.292000 6.109301 8.119327 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705920 12.821543 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381867 1.549781 13 C 4.631070 3.311404 4.125343 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151339 4.295950 12.857700 2.570216 17 C 5.440478 3.593331 4.419225 12.084299 2.544849 18 C 1.375787 5.981896 7.792350 6.859242 4.381873 19 C 6.831900 5.041405 4.743090 14.145603 3.860762 20 C 6.782831 4.580416 4.854479 13.433752 3.839953 21 C 6.063977 2.199277 1.324018 12.357160 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196237 4.986552 14.383586 4.326882 24 C 2.448881 6.707897 8.676396 5.391769 5.483910 25 C 6.430239 1.323550 1.353589 11.829827 4.039280 26 C 3.734633 7.908872 9.797716 4.832220 6.781081 27 C 2.827772 6.492950 8.628800 4.832619 5.528857 28 C 4.870017 8.770231 10.740965 3.509771 7.875786 29 C 4.211878 7.512628 9.682202 3.509991 6.822324 30 C 5.063325 8.595663 10.690726 2.592111 7.896365 31 C 6.457771 9.729995 11.842427 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997228 2.717272 4.209217 9.414383 2.165401 34 H 4.020362 3.298785 3.917584 11.044449 2.202766 35 H 2.764023 5.292033 7.051115 9.268228 2.818814 36 H 4.039422 5.459980 6.747357 11.021167 2.763028 37 H 3.252520 6.374582 7.829927 10.138479 3.497047 38 H 3.751704 1.945939 4.034374 9.612807 1.929712 39 H 5.198542 3.498034 4.753675 11.357117 2.708862 40 H 7.576366 5.866063 5.271757 15.004216 4.724331 41 H 7.518579 5.170313 5.458694 13.820471 4.711520 42 H 6.401224 3.227051 2.154068 12.969368 3.907832 43 H 3.358744 7.255678 8.681540 7.738355 5.765999 44 H 7.142047 2.102564 2.149592 12.017229 4.873372 45 H 4.093714 8.330644 10.071063 5.636206 7.081818 46 H 2.451909 5.724613 7.913646 5.653692 4.736416 47 H 5.836859 9.731914 11.644300 3.490803 8.861390 48 H 4.845711 7.640569 9.859540 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402282 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153825 6.678342 8.287733 6.582854 4.722097 27 C 5.200118 5.759653 6.970129 5.365719 4.115426 28 C 7.343973 7.804672 9.381881 7.655475 5.970183 29 C 6.561704 7.031616 8.235467 6.632381 5.500953 30 C 7.521939 7.961411 9.361826 7.679714 6.298334 31 C 8.895120 9.283990 10.655552 8.982839 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862451 3.710862 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978521 45 H 6.339609 6.865961 8.569704 6.883035 4.849193 46 H 4.546129 5.144306 6.109909 4.615905 3.708379 47 H 8.285433 8.716955 10.374169 8.627439 6.868295 48 H 7.026935 7.458834 8.474962 6.967888 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838649 4.145975 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709290 1.467749 9.231646 9.085137 25 C 4.601334 4.081841 7.278762 5.196787 4.729750 26 C 9.105951 9.076193 2.508231 10.472749 10.449037 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292109 10.056606 3.777494 11.648707 11.439540 29 C 9.368405 8.618607 3.758438 10.645421 9.979153 30 C 10.413025 9.855470 4.267171 11.730551 11.230193 31 C 11.752566 11.064295 5.695749 13.053177 12.426115 32 H 2.755113 3.855743 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189727 5.156944 35 H 4.552306 3.809457 4.074758 5.574073 4.968762 36 H 3.364313 2.985234 5.339778 4.150927 3.836322 37 H 4.554219 4.615819 4.323928 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107781 3.979089 5.090567 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482122 4.606842 7.994551 5.956908 5.141094 45 H 9.245345 9.484009 2.740933 10.617537 10.833432 46 H 7.273096 6.486967 2.665758 8.524210 7.850017 47 H 11.233636 11.093892 4.655401 12.600034 12.476181 48 H 9.695554 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998839 0.000000 26 C 8.954565 3.030228 11.058679 1.403573 9.168607 27 C 7.979789 3.768084 9.669155 1.403586 7.765815 28 C 10.001072 4.411828 12.147706 2.425106 10.003207 29 C 9.135301 4.951212 10.891637 2.425923 8.729823 30 C 10.085410 5.212706 12.075195 2.799659 9.806335 31 C 11.320497 6.617608 13.334540 4.228263 10.891853 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628415 3.889821 34 H 2.645932 4.495237 5.140690 5.978552 4.132535 35 H 6.304372 4.871088 5.720393 4.863596 6.451912 36 H 5.961849 5.803232 4.323604 6.375079 6.415183 37 H 6.875981 4.698003 5.949084 5.370868 7.496779 38 H 3.671569 5.579668 5.076560 5.535319 3.129969 39 H 4.555890 7.206188 3.375134 7.309504 4.105552 40 H 4.635722 8.529857 2.164046 9.964687 5.930756 41 H 5.521438 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920716 4.803143 8.245159 3.149570 43 H 7.583071 1.081193 9.807264 2.945889 8.443058 44 H 3.134987 8.478674 5.778040 8.577859 1.081206 45 H 9.134343 2.739036 11.322261 2.164496 9.572913 46 H 7.321215 4.028626 8.747726 2.148060 6.997953 47 H 10.884320 5.077076 13.148077 3.409861 10.945913 48 H 9.437071 5.892746 11.026522 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134054 8.076501 7.512414 8.386173 33 H 5.729724 4.906742 6.823005 6.145796 7.004464 34 H 7.021977 6.424154 8.241433 7.736862 8.559432 35 H 6.186994 4.660422 7.124837 5.841010 6.979144 36 H 7.660830 6.340001 8.715106 7.573964 8.679948 37 H 6.510582 5.574496 7.607193 6.818777 7.744341 38 H 6.873972 5.161453 7.720616 6.237174 7.446345 39 H 8.703660 6.880741 9.574881 7.945429 9.240760 40 H 11.149289 10.189559 12.374643 11.513542 12.544627 41 H 11.132863 9.363530 12.047629 10.425979 11.728994 42 H 9.277111 8.527535 10.405615 9.741045 10.619114 43 H 2.927948 4.311001 4.259808 5.312146 5.292812 44 H 9.750292 8.194462 10.476591 9.039925 10.153713 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301867 0.000000 34 H 9.922273 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489774 40 H 13.894241 4.521064 6.126064 4.663045 6.454481 41 H 12.859141 5.806977 6.570258 6.160508 5.525875 42 H 11.902062 4.726169 3.641576 2.544434 6.711304 43 H 6.626888 5.172553 4.590397 5.260760 5.933793 44 H 11.144859 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842911 5.942503 7.045535 6.646666 46 H 4.597876 5.562345 4.407754 5.911519 3.817303 47 H 2.673530 8.957457 7.718440 9.087711 8.140888 48 H 2.673378 8.041153 6.631903 8.262772 6.066166 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732645 2.501317 4.303076 42 H 6.195784 7.015670 4.496994 5.225839 4.232032 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091291 8.242620 3.648784 4.462439 6.722094 45 H 7.969803 6.712216 7.409285 9.222960 11.206605 46 H 5.513263 4.975201 4.239812 5.852972 9.414980 47 H 9.700034 8.515743 8.756420 10.637375 13.289670 48 H 7.821486 7.238548 6.321529 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585274 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336339 2.281894 10.236955 0.000000 46 H 8.334112 7.931645 4.777176 7.398100 4.298749 47 H 13.104855 11.244270 4.716773 11.428447 2.459645 48 H 10.351440 10.131994 6.331944 8.992238 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057305137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514656333 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1457 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001206 -0.000001702 -0.000001300 2 9 0.000000796 -0.000001150 0.000000950 3 9 -0.000000646 0.000000895 0.000002586 4 8 -0.000000526 0.000000748 0.000000609 5 7 0.000000394 -0.000000564 0.000002280 6 7 0.000000063 -0.000000187 -0.000001345 7 7 -0.000000146 0.000000160 0.000002627 8 7 0.000000299 -0.000000467 0.000003926 9 7 -0.000000825 0.000001135 -0.000003239 10 6 -0.000000045 0.000000068 0.000000510 11 6 0.000000125 -0.000000218 -0.000000583 12 6 0.000000461 -0.000000680 0.000001172 13 6 -0.000000247 0.000000255 0.000001099 14 6 -0.000000372 0.000000550 -0.000001264 15 6 0.000000534 -0.000000566 -0.000001182 16 6 0.000000282 -0.000000329 0.000001286 17 6 -0.000000771 0.000001097 0.000001468 18 6 0.000000388 -0.000000714 -0.000001814 19 6 0.000000146 -0.000000158 0.000001868 20 6 -0.000000882 0.000001348 0.000001907 21 6 0.000000574 -0.000000835 0.000003027 22 6 0.000001119 -0.000001544 -0.000001819 23 6 -0.000000601 0.000000690 0.000002042 24 6 0.000000236 -0.000000311 -0.000002080 25 6 -0.000000261 0.000000267 0.000003635 26 6 0.000000654 -0.000000757 -0.000002665 27 6 -0.000000360 0.000000563 -0.000001949 28 6 0.000000312 -0.000000387 -0.000002984 29 6 -0.000000624 0.000000910 -0.000002140 30 6 -0.000000336 0.000000434 -0.000002677 31 6 -0.000000489 0.000000857 -0.000003041 32 1 0.000000507 -0.000000709 -0.000000575 33 1 0.000000546 -0.000000791 0.000000857 34 1 0.000000920 -0.000001294 0.000001060 35 1 -0.000000727 0.000001037 -0.000001275 36 1 -0.000000564 0.000000830 -0.000000868 37 1 -0.000000229 0.000000353 -0.000002025 38 1 -0.000000579 0.000000790 0.000001239 39 1 -0.000001138 0.000001583 0.000001293 40 1 0.000000409 -0.000000642 0.000001915 41 1 -0.000001422 0.000001977 0.000002183 42 1 0.000001017 -0.000001461 0.000002986 43 1 0.000001473 -0.000002079 -0.000002125 44 1 -0.000000529 0.000000707 0.000004109 45 1 0.000001020 -0.000001407 -0.000002940 46 1 -0.000000623 0.000000882 -0.000001375 47 1 0.000000550 -0.000000750 -0.000003456 48 1 -0.000001090 0.000001567 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000023 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= -2.18D-11 DEPred=-1.32D-12 R= 1.66D+01 Trust test= 1.66D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00224 0.00349 0.00372 0.00636 Eigenvalues --- 0.00679 0.01020 0.01258 0.01468 0.01540 Eigenvalues --- 0.01827 0.01893 0.01928 0.02051 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02175 0.02180 Eigenvalues --- 0.02186 0.02197 0.02207 0.02222 0.02231 Eigenvalues --- 0.02245 0.02255 0.02260 0.02272 0.02455 Eigenvalues --- 0.02501 0.02510 0.02795 0.03523 0.04036 Eigenvalues --- 0.04893 0.05061 0.05360 0.05629 0.05653 Eigenvalues --- 0.05681 0.05901 0.06271 0.06695 0.06842 Eigenvalues --- 0.07851 0.08458 0.08516 0.09198 0.12587 Eigenvalues --- 0.14143 0.14805 0.15557 0.15965 0.15996 Eigenvalues --- 0.16000 0.16006 0.16008 0.16010 0.16023 Eigenvalues --- 0.16070 0.16117 0.16227 0.16363 0.17182 Eigenvalues --- 0.17738 0.20147 0.20753 0.21794 0.22002 Eigenvalues --- 0.22561 0.22780 0.23123 0.23921 0.24158 Eigenvalues --- 0.24419 0.24694 0.24934 0.25009 0.25130 Eigenvalues --- 0.25336 0.25633 0.25893 0.26532 0.27364 Eigenvalues --- 0.28192 0.28720 0.30640 0.31671 0.32177 Eigenvalues --- 0.32840 0.33720 0.34247 0.34452 0.34459 Eigenvalues --- 0.34571 0.34628 0.34886 0.35149 0.35339 Eigenvalues --- 0.35363 0.35424 0.35475 0.35544 0.35564 Eigenvalues --- 0.35595 0.35907 0.36042 0.36143 0.36518 Eigenvalues --- 0.36980 0.41405 0.42096 0.42332 0.42641 Eigenvalues --- 0.43281 0.44727 0.45004 0.45689 0.46149 Eigenvalues --- 0.46563 0.46852 0.47287 0.47472 0.47740 Eigenvalues --- 0.48606 0.49434 0.49747 0.50044 0.52431 Eigenvalues --- 0.52867 0.53799 0.55339 0.56437 0.60935 Eigenvalues --- 0.63364 0.67014 1.26620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.08076444D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30070272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 -0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 -0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.947669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634585 2.626970 2 9 0 -3.562403 -1.015007 1.752414 3 9 0 -6.953956 -0.905614 -1.479339 4 8 0 -0.769884 0.274441 -1.204624 5 7 0 -2.137359 1.986083 0.763364 6 7 0 1.555961 -1.068996 0.257761 7 7 0 -1.854332 2.696427 -0.350192 8 7 0 -3.725123 3.485986 0.631395 9 7 0 8.612486 0.930528 -1.744904 10 6 0 -1.497533 -0.216569 -0.102426 11 6 0 -0.873330 -1.583182 0.304556 12 6 0 -1.380416 0.793585 1.067059 13 6 0 -2.971689 -0.418606 -0.466270 14 6 0 -0.802345 -2.536691 -0.889509 15 6 0 0.488941 -1.406929 0.914054 16 6 0 -3.934270 -0.801762 0.468426 17 6 0 -3.417879 -0.209592 -1.772299 18 6 0 2.655415 -0.964860 1.078216 19 6 0 -5.274555 -0.972021 0.160017 20 6 0 -4.752568 -0.369355 -2.133839 21 6 0 -3.259367 2.458848 1.324995 22 6 0 2.411236 -1.234790 2.402463 23 6 0 -5.660623 -0.748167 -1.155036 24 6 0 3.942459 -0.572230 0.492000 25 6 0 -2.835265 3.584359 -0.383829 26 6 0 5.139125 -0.645805 1.221791 27 6 0 3.981921 -0.108100 -0.832039 28 6 0 6.341863 -0.258864 0.652618 29 6 0 5.179312 0.280002 -1.412993 30 6 0 6.366939 0.207620 -0.670679 31 6 0 7.604555 0.605880 -1.262799 32 1 0 -1.531691 -2.009324 1.068483 33 1 0 -0.329690 1.063320 1.196414 34 1 0 -1.763220 0.383638 2.000274 35 1 0 -0.133370 -2.135596 -1.652297 36 1 0 -1.793935 -2.674850 -1.328529 37 1 0 -0.424941 -3.511902 -0.571112 38 1 0 -0.984561 1.224267 -1.279133 39 1 0 -2.686332 0.080457 -2.518305 40 1 0 -5.988809 -1.266228 0.920295 41 1 0 -5.089205 -0.205153 -3.151719 42 1 0 -3.685217 2.035939 2.223808 43 1 0 3.094479 -1.210494 3.240059 44 1 0 -2.900092 4.327753 -1.166242 45 1 0 5.136992 -1.019382 2.240769 46 1 0 3.056257 -0.054409 -1.394973 47 1 0 7.263709 -0.320094 1.221987 48 1 0 5.202770 0.640843 -2.436323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546375 4.266722 6.301646 0.000000 5 N 4.998355 3.466340 6.049069 2.944942 0.000000 6 N 2.562184 5.332406 8.686938 3.058259 4.819726 7 N 5.870421 4.594910 6.344748 2.787848 1.350815 8 N 7.094302 4.641347 5.845230 4.734810 2.188177 9 N 9.345413 12.815783 15.676609 9.420787 11.088949 10 C 3.816016 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593827 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952709 4.112566 6.391450 2.828924 4.996973 15 C 1.749286 4.155700 7.834307 2.983361 4.293331 16 C 5.234479 1.353656 3.594869 3.737732 3.329858 17 C 6.232846 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254464 9.944075 4.298826 5.637187 19 C 6.553965 2.338598 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883519 3.513145 5.730086 4.167509 1.340835 22 C 1.712617 6.012922 10.143154 5.040673 5.809508 23 C 7.505221 3.595414 1.342636 4.996750 4.854871 24 C 3.975863 7.622837 11.078320 5.079524 6.601726 25 C 7.016866 5.123128 6.190607 3.986860 2.087489 26 C 4.703081 8.725507 12.393798 6.453738 7.751401 27 C 4.966723 8.026127 10.984009 4.781717 6.661570 28 C 6.077430 9.993788 13.481185 7.369581 8.772073 29 C 6.285475 9.386929 12.191238 5.952846 7.821823 30 C 6.759675 10.293592 13.391769 7.157081 8.805822 31 C 8.184273 11.679886 14.638366 8.381198 10.045655 32 H 2.797567 2.362249 6.091842 3.311034 4.052556 33 H 3.242698 3.883171 7.410619 2.565363 2.075257 34 H 3.292166 2.292314 6.380723 3.357084 2.058581 35 H 4.400374 4.960449 6.932761 2.532556 5.180698 36 H 4.822503 3.921068 5.456992 3.124476 5.120377 37 H 3.893435 4.634321 7.088417 3.854441 5.911095 38 H 5.145692 4.566169 6.341147 0.976631 2.465989 39 H 6.426529 4.495174 4.501600 2.331557 3.834337 40 H 6.972103 2.577397 2.611475 5.841756 5.043394 41 H 8.346439 5.199761 2.600923 4.762112 5.370548 42 H 5.779738 3.089590 5.748972 4.832824 2.128672 43 H 2.449531 6.823883 11.105707 6.074006 6.612432 44 H 7.958802 6.123912 6.627215 4.579148 3.128667 45 H 4.435731 8.713093 12.650817 6.959590 8.008228 46 H 4.892908 7.391581 10.046693 3.844962 5.982949 47 H 6.781244 10.861352 14.483853 8.413117 9.690659 48 H 7.109332 9.854726 12.292004 6.109332 8.119432 6 7 8 9 10 6 N 0.000000 7 N 5.116455 0.000000 8 N 6.984075 2.255388 0.000000 9 N 7.602849 10.705976 12.821613 0.000000 10 C 3.190641 2.945205 4.382871 10.306603 0.000000 11 C 2.483552 4.439156 5.825463 10.024956 1.556565 12 C 3.570221 2.419505 3.596732 10.381907 1.549781 13 C 4.631074 3.311403 4.125333 11.732357 1.531776 14 C 3.005323 5.364984 6.865014 10.069378 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500766 4.151337 4.295938 12.857712 2.570215 17 C 5.440478 3.593329 4.419213 12.084301 2.544848 18 C 1.375787 5.981905 7.792365 6.859242 4.381876 19 C 6.831903 5.041403 4.743076 14.145612 3.860761 20 C 6.782830 4.580413 4.854464 13.433751 3.839953 21 C 6.063996 2.199277 1.324018 12.357223 3.507056 22 C 2.314894 6.420798 7.942123 7.768190 4.752865 23 C 7.360572 5.196234 4.986537 14.383589 4.326882 24 C 2.448881 6.707920 8.676426 5.391770 5.483918 25 C 6.430257 1.323549 1.353589 11.829892 4.039277 26 C 3.734637 7.908861 9.797712 4.832220 6.781079 27 C 2.827767 6.493027 8.628883 4.832619 5.528881 28 C 4.870020 8.770233 10.740976 3.509771 7.875787 29 C 4.211874 7.512709 9.682294 3.509991 6.822348 30 C 5.063325 8.595707 10.690781 2.592111 7.896377 31 C 6.457771 9.730046 11.842491 1.163507 9.212541 32 H 3.327924 4.925528 5.933012 10.929877 2.141534 33 H 2.997252 2.717271 4.209219 9.414431 2.165401 34 H 4.020380 3.298785 3.917583 11.044489 2.202767 35 H 2.764018 5.292035 7.051108 9.268209 2.818813 36 H 4.039417 5.459982 6.747347 11.021149 2.763029 37 H 3.252506 6.374583 7.829921 10.138445 3.497048 38 H 3.751713 1.945941 4.034373 9.612833 1.929712 39 H 5.198541 3.498033 4.753664 11.357115 2.708863 40 H 7.576371 5.866060 5.271744 15.004228 4.724330 41 H 7.518577 5.170311 5.458679 13.820464 4.711520 42 H 6.401242 3.227051 2.154068 12.969430 3.907827 43 H 3.358744 7.255664 8.681534 7.738362 5.765993 44 H 7.142064 2.102564 2.149591 12.017298 4.873370 45 H 4.093723 8.330601 10.071023 5.636204 7.081807 46 H 2.451899 5.724732 7.913765 5.653692 4.736453 47 H 5.836863 9.731897 11.644289 3.490803 8.861385 48 H 4.845705 7.640685 9.859666 3.491152 7.146769 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829219 4.486603 17 C 3.560169 3.635873 1.395881 3.610502 4.890128 18 C 3.665094 4.402293 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852871 5.828859 20 C 4.740004 4.792660 2.440234 4.674395 6.151393 21 C 4.803382 2.523903 3.401636 5.991360 5.400270 22 C 3.912923 4.502692 6.153997 4.781122 2.437255 23 C 5.074036 5.063090 2.795242 5.183839 6.521675 24 C 4.924325 5.525318 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006137 6.469600 6.135780 26 C 6.153829 6.678338 8.287731 6.582865 4.722100 27 C 5.200113 5.759711 6.970144 5.365684 4.115423 28 C 7.343976 7.804679 9.381881 7.655480 5.970185 29 C 6.561699 7.031675 8.235481 6.632346 5.500951 30 C 7.521938 7.961445 9.361833 7.679698 6.298334 31 C 8.895118 9.284028 10.655561 8.982821 7.708570 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617635 34 H 2.745131 1.088800 2.861439 4.219294 3.075424 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703415 3.785474 3.728870 39 H 3.744758 3.881856 2.131042 3.612734 4.906706 40 H 5.162143 5.049916 3.426957 5.638162 6.479280 41 H 5.623024 5.705320 3.426524 5.378738 7.006460 42 H 4.968730 2.862450 3.710853 6.237999 5.567081 43 H 4.949705 5.363110 7.152787 5.830726 3.498245 44 H 6.419514 4.448302 4.798230 7.183155 6.978520 45 H 6.339618 6.865934 8.569697 6.883065 4.849200 46 H 4.546119 5.144392 6.109932 4.615846 3.708373 47 H 8.285437 8.716948 10.374165 8.627453 6.868298 48 H 7.026927 7.458912 8.474983 6.967838 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438136 4.091324 6.838664 4.145964 4.710829 22 C 6.647816 7.242807 1.373360 8.010555 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467750 9.231652 9.085135 25 C 4.601326 4.081832 7.278773 5.196778 4.729740 26 C 9.105953 9.076187 2.508231 10.472751 10.449032 27 C 8.052233 7.459989 2.478453 9.349486 8.834831 28 C 10.292113 10.056601 3.777495 11.648709 11.439535 29 C 9.368421 8.618613 3.758438 10.645433 9.979154 30 C 10.413036 9.855470 4.267172 11.730558 11.230191 31 C 11.752577 11.064296 5.695750 13.053186 12.426114 32 H 2.755116 3.855747 4.315420 3.988777 4.828915 33 H 4.123287 4.468834 3.610864 5.446873 5.718829 34 H 2.909500 4.161986 4.710942 4.189729 5.156946 35 H 4.552298 3.809448 4.074757 5.574063 4.968751 36 H 3.364304 2.985234 5.339776 4.150917 3.836319 37 H 4.554216 4.615818 4.323922 5.523070 5.571900 38 H 3.982403 2.867089 4.857860 5.029799 4.179477 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346033 4.591596 7.107798 3.979077 5.090556 43 H 7.566526 8.278668 2.219612 8.921001 9.547903 44 H 5.482115 4.606833 7.994560 5.956899 5.141083 45 H 9.245342 9.484002 2.740935 10.617536 10.833426 46 H 7.273119 6.486979 2.665757 8.524227 7.850024 47 H 11.233636 11.093885 4.655402 12.600034 12.476174 48 H 9.695575 8.687909 4.628098 10.914058 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711850 8.834451 0.000000 24 C 7.857965 2.536434 9.744889 0.000000 25 C 2.089669 7.649405 5.229550 7.998865 0.000000 26 C 8.954563 3.030226 11.058678 1.403574 9.168598 27 C 7.979867 3.768088 9.669161 1.403586 7.765898 28 C 10.001084 4.411828 12.147704 2.425106 10.003213 29 C 9.135384 4.951216 10.891642 2.425923 8.729913 30 C 10.085461 5.212709 12.075197 2.799660 9.806386 31 C 11.320555 6.617611 13.334542 4.228264 10.891913 32 H 4.797419 4.233920 4.856196 5.688926 5.924340 33 H 3.247621 3.774724 6.101611 4.628442 3.889821 34 H 2.645932 4.495236 5.140692 5.978574 4.132535 35 H 6.304367 4.871093 5.720381 4.863589 6.451909 36 H 5.961840 5.803235 4.323597 6.375073 6.415179 37 H 6.875976 4.698009 5.949081 5.370853 7.496776 38 H 3.671568 5.579655 5.076559 5.535327 3.129969 39 H 4.555883 7.206180 3.375134 7.309501 4.105545 40 H 4.635712 8.529863 2.164046 9.964695 5.930748 41 H 5.521428 9.389659 2.146654 9.745890 5.205944 42 H 1.080770 6.920717 4.803130 8.245189 3.149570 43 H 7.583067 1.081193 9.807264 2.945892 8.443047 44 H 3.134987 8.478664 5.778029 8.577884 1.081206 45 H 9.134307 2.739031 11.322259 2.164496 9.572868 46 H 7.321325 4.028632 8.747736 2.148060 6.998076 47 H 10.884312 5.077075 13.148074 3.409861 10.945897 48 H 9.437183 5.892751 11.026530 3.411013 8.802671 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810468 6.134049 8.076503 7.512409 8.386172 33 H 5.729720 4.906815 6.823013 6.145868 7.004506 34 H 7.021977 6.424208 8.241442 7.736917 8.559466 35 H 6.187008 4.660384 7.124844 5.840973 6.979129 36 H 7.660841 6.339970 8.715110 7.573933 8.679935 37 H 6.510595 5.574440 7.607195 6.818720 7.744313 38 H 6.873960 5.161497 7.720611 6.237218 7.446365 39 H 8.703651 6.880744 9.574873 7.945431 9.240758 40 H 11.149293 10.189573 12.374648 11.513556 12.544637 41 H 11.132856 9.363528 12.047621 10.425976 11.728988 42 H 9.277112 8.527609 10.405629 9.741124 10.619164 43 H 2.927944 4.311011 4.259808 5.312156 5.292818 44 H 9.750281 8.194546 10.476595 9.040018 10.153765 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319208 3.301866 0.000000 34 H 9.922311 2.578392 1.778530 0.000000 35 H 8.218448 3.061681 4.287979 4.726968 0.000000 36 H 9.954855 2.501472 4.742707 4.520644 1.775697 37 H 9.050269 2.484131 4.905699 4.855744 1.774315 38 H 8.611364 4.033208 2.565754 3.473827 3.486038 39 H 10.380497 4.308762 4.507651 4.621862 3.489767 40 H 13.894252 4.521068 6.126064 4.663047 6.454471 41 H 12.859134 5.806982 6.570256 6.160509 5.525864 42 H 11.902120 4.726162 3.641578 2.544433 6.711297 43 H 6.626895 5.172554 4.590386 5.260757 5.933799 44 H 11.144921 6.857482 4.779710 5.184143 7.047402 45 H 4.583157 6.842921 5.942468 7.045511 6.646699 46 H 4.597876 5.562336 4.407862 5.911595 3.817234 47 H 2.673530 8.957461 7.718432 9.087707 8.140904 48 H 2.673378 8.041145 6.631997 8.262843 6.066111 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131079 4.670170 2.395803 0.000000 40 H 4.963707 6.182553 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732643 2.501316 4.303077 42 H 6.195771 7.015662 4.496993 5.225831 4.232019 43 H 6.849301 5.675194 6.556655 8.260937 9.374994 44 H 7.091289 8.242617 3.648784 4.462431 6.722086 45 H 7.969831 6.712260 7.409256 9.222950 11.206606 46 H 5.513211 4.975113 4.239888 5.852981 9.414998 47 H 9.700047 8.515761 8.756404 10.637365 13.289673 48 H 7.821440 7.238470 6.321594 7.909405 11.838718 41 42 43 44 45 41 H 0.000000 42 H 5.990823 0.000000 43 H 10.432555 7.585273 0.000000 44 H 5.411245 4.166685 9.274834 0.000000 45 H 11.589520 9.336308 2.281878 10.236907 0.000000 46 H 8.334112 7.931747 4.777188 7.398226 4.298749 47 H 13.104846 11.244266 4.716769 11.428428 2.459643 48 H 10.351437 10.132099 6.331956 8.992374 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054969615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512320479 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3335 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001099 -0.000001711 -0.000001530 2 9 0.000000767 -0.000001171 0.000000958 3 9 -0.000000610 0.000000890 0.000002611 4 8 -0.000000553 0.000000709 0.000000366 5 7 0.000000517 -0.000000576 0.000002052 6 7 0.000000379 -0.000000069 -0.000001343 7 7 -0.000000345 0.000000253 0.000002656 8 7 0.000000257 -0.000000177 0.000003769 9 7 -0.000000724 0.000001188 -0.000003293 10 6 0.000000166 -0.000000021 0.000000707 11 6 0.000000194 -0.000000118 -0.000000565 12 6 0.000000515 -0.000000589 0.000001216 13 6 -0.000000068 0.000000291 0.000000983 14 6 -0.000000368 0.000000467 -0.000001244 15 6 0.000000208 -0.000000697 -0.000000820 16 6 0.000000010 -0.000000432 0.000001567 17 6 -0.000000933 0.000001100 0.000001241 18 6 0.000000614 -0.000000707 -0.000001789 19 6 0.000000080 -0.000000124 0.000001704 20 6 -0.000001088 0.000001278 0.000002041 21 6 0.000000686 -0.000001060 0.000003227 22 6 0.000001173 -0.000001501 -0.000001953 23 6 -0.000000360 0.000000761 0.000002013 24 6 0.000000264 -0.000000287 -0.000002138 25 6 -0.000000161 0.000000135 0.000003645 26 6 0.000000379 -0.000000797 -0.000002780 27 6 -0.000000401 0.000000510 -0.000001697 28 6 0.000000248 -0.000000565 -0.000002637 29 6 -0.000000928 0.000000928 -0.000002196 30 6 -0.000000333 0.000000483 -0.000002783 31 6 -0.000000377 0.000000882 -0.000003092 32 1 0.000000493 -0.000000697 -0.000000576 33 1 0.000000507 -0.000000771 0.000000880 34 1 0.000000878 -0.000001373 0.000001062 35 1 -0.000000699 0.000001075 -0.000001299 36 1 -0.000000599 0.000000837 -0.000000880 37 1 -0.000000241 0.000000370 -0.000002017 38 1 -0.000000582 0.000000815 0.000001309 39 1 -0.000001061 0.000001577 0.000001313 40 1 0.000000452 -0.000000631 0.000001921 41 1 -0.000001394 0.000001971 0.000002207 42 1 0.000000928 -0.000001448 0.000003051 43 1 0.000001484 -0.000002063 -0.000002189 44 1 -0.000000541 0.000000721 0.000004096 45 1 0.000001043 -0.000001447 -0.000002981 46 1 -0.000000556 0.000000934 -0.000001379 47 1 0.000000645 -0.000000772 -0.000003459 48 1 -0.000001064 0.000001629 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004096 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000073 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 2.14D-11 DEPred=-9.95D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00276 0.00325 0.00385 0.00630 Eigenvalues --- 0.00681 0.01017 0.01228 0.01481 0.01540 Eigenvalues --- 0.01827 0.01890 0.01927 0.02052 0.02061 Eigenvalues --- 0.02124 0.02131 0.02167 0.02176 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02231 Eigenvalues --- 0.02245 0.02255 0.02260 0.02272 0.02451 Eigenvalues --- 0.02503 0.02511 0.02795 0.03541 0.04026 Eigenvalues --- 0.04890 0.05039 0.05345 0.05626 0.05652 Eigenvalues --- 0.05682 0.05904 0.06268 0.06686 0.06850 Eigenvalues --- 0.07864 0.08456 0.08501 0.09188 0.12531 Eigenvalues --- 0.13926 0.14768 0.15480 0.15962 0.15997 Eigenvalues --- 0.16000 0.16006 0.16008 0.16010 0.16027 Eigenvalues --- 0.16062 0.16114 0.16204 0.16367 0.17178 Eigenvalues --- 0.17719 0.20172 0.20795 0.21719 0.21983 Eigenvalues --- 0.22538 0.22767 0.23077 0.23908 0.24154 Eigenvalues --- 0.24379 0.24686 0.24937 0.25013 0.25122 Eigenvalues --- 0.25329 0.25610 0.25873 0.26516 0.27356 Eigenvalues --- 0.28193 0.28728 0.30636 0.31645 0.32107 Eigenvalues --- 0.32791 0.33693 0.34242 0.34447 0.34454 Eigenvalues --- 0.34559 0.34613 0.34886 0.35111 0.35338 Eigenvalues --- 0.35363 0.35416 0.35470 0.35542 0.35558 Eigenvalues --- 0.35570 0.35905 0.36032 0.36117 0.36512 Eigenvalues --- 0.36965 0.41316 0.42179 0.42315 0.42501 Eigenvalues --- 0.43284 0.44679 0.44953 0.45647 0.46085 Eigenvalues --- 0.46552 0.46640 0.47192 0.47449 0.47699 Eigenvalues --- 0.48358 0.49351 0.49728 0.49864 0.52447 Eigenvalues --- 0.52746 0.53764 0.55157 0.56411 0.60862 Eigenvalues --- 0.63305 0.66882 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.51929032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51836169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006991 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.738171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634618 2.626971 2 9 0 -3.562394 -1.014973 1.752434 3 9 0 -6.953971 -0.905610 -1.479295 4 8 0 -0.769888 0.274399 -1.204652 5 7 0 -2.137328 1.986088 0.763320 6 7 0 1.555952 -1.069003 0.257765 7 7 0 -1.854300 2.696409 -0.350250 8 7 0 -3.725071 3.486011 0.631339 9 7 0 8.612462 0.930616 -1.744867 10 6 0 -1.497531 -0.216586 -0.102438 11 6 0 -0.873337 -1.583197 0.304563 12 6 0 -1.380396 0.793586 1.067029 13 6 0 -2.971692 -0.418617 -0.466267 14 6 0 -0.802359 -2.536724 -0.889488 15 6 0 0.488935 -1.406946 0.914059 16 6 0 -3.934269 -0.801748 0.468444 17 6 0 -3.417890 -0.209624 -1.772296 18 6 0 2.655408 -0.964875 1.078219 19 6 0 -5.274558 -0.972001 0.160049 20 6 0 -4.752584 -0.369382 -2.133823 21 6 0 -3.259324 2.458877 1.324953 22 6 0 2.411234 -1.234819 2.402464 23 6 0 -5.660634 -0.748168 -1.155006 24 6 0 3.942449 -0.572230 0.492007 25 6 0 -2.835220 3.584355 -0.383894 26 6 0 5.139130 -0.645908 1.221762 27 6 0 3.981891 -0.107978 -0.831990 28 6 0 6.341866 -0.258945 0.652596 29 6 0 5.179278 0.280148 -1.412936 30 6 0 6.366921 0.207664 -0.670657 31 6 0 7.604534 0.605948 -1.262768 32 1 0 -1.531701 -2.009324 1.068496 33 1 0 -0.329665 1.063313 1.196373 34 1 0 -1.763197 0.383658 2.000253 35 1 0 -0.133379 -2.135645 -1.652281 36 1 0 -1.793950 -2.674880 -1.328508 37 1 0 -0.424965 -3.511934 -0.571077 38 1 0 -0.984554 1.224227 -1.279171 39 1 0 -2.686346 0.080405 -2.518313 40 1 0 -5.988808 -1.266188 0.920338 41 1 0 -5.089227 -0.205196 -3.151703 42 1 0 -3.685173 2.035988 2.223775 43 1 0 3.094480 -1.210523 3.240058 44 1 0 -2.900044 4.327737 -1.166318 45 1 0 5.137010 -1.019589 2.240701 46 1 0 3.056215 -0.054209 -1.394897 47 1 0 7.263724 -0.320257 1.221936 48 1 0 5.202722 0.641085 -2.436232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546396 4.266723 6.301645 0.000000 5 N 4.998381 3.466342 6.049074 2.944942 0.000000 6 N 2.562184 5.332394 8.686937 3.058255 4.819697 7 N 5.870448 4.594913 6.344756 2.787846 1.350815 8 N 7.094326 4.641355 5.845247 4.734810 2.188177 9 N 9.345410 12.815754 15.676610 9.420773 11.088869 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373020 2.395640 3.814174 12 C 3.593851 2.915782 6.358914 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952696 4.112574 6.391458 2.828921 4.996973 15 C 1.749286 4.155693 7.834305 2.983368 4.293326 16 C 5.234478 1.353656 3.594869 3.737732 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254450 9.944072 4.298832 5.637168 19 C 6.553960 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140009 4.558644 21 C 5.883542 3.513151 5.730096 4.167509 1.340834 22 C 1.712618 6.012912 10.143151 5.040691 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854876 24 C 3.975862 7.622819 11.078319 5.079522 6.601688 25 C 7.016892 5.123133 6.190622 3.986860 2.087489 26 C 4.703081 8.725500 12.393799 6.453754 7.751413 27 C 4.966718 8.026090 10.984003 4.781684 6.661454 28 C 6.077429 9.993777 13.481187 7.369591 8.772067 29 C 6.285470 9.386892 12.191233 5.952814 7.821703 30 C 6.759671 10.293567 13.391768 7.157070 8.805756 31 C 8.184270 11.679859 14.638366 8.381184 10.045580 32 H 2.797563 2.362249 6.091834 3.311034 4.052558 33 H 3.242729 3.883170 7.410620 2.565365 2.075257 34 H 3.292185 2.292312 6.380722 3.357084 2.058582 35 H 4.400362 4.960457 6.932777 2.532554 5.180697 36 H 4.822493 3.921083 5.457002 3.124466 5.120378 37 H 3.893414 4.634326 7.088421 3.854439 5.911095 38 H 5.145715 4.566170 6.341151 0.976631 2.465987 39 H 6.426539 4.495174 4.501601 2.331555 3.834339 40 H 6.972095 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779758 3.089596 5.748981 4.832825 2.128672 43 H 2.449533 6.823872 11.105703 6.074024 6.612439 44 H 7.958830 6.123918 6.627232 4.579147 3.128667 45 H 4.435732 8.713097 12.650818 6.959620 8.008292 46 H 4.892903 7.391532 10.046683 3.844899 5.982775 47 H 6.781245 10.861348 14.483858 8.413136 9.690682 48 H 7.109326 9.854680 12.291997 6.109282 8.119267 6 7 8 9 10 6 N 0.000000 7 N 5.116428 0.000000 8 N 6.984048 2.255388 0.000000 9 N 7.602851 10.705891 12.821511 0.000000 10 C 3.190631 2.945205 4.382874 10.306581 0.000000 11 C 2.483552 4.439156 5.825465 10.024959 1.556565 12 C 3.570194 2.419505 3.596732 10.381847 1.549781 13 C 4.631068 3.311407 4.125341 11.732344 1.531776 14 C 3.005333 5.364983 6.865020 10.069408 2.546714 15 C 1.297479 4.891498 6.463652 8.861477 2.529085 16 C 5.500758 4.151341 4.295949 12.857694 2.570216 17 C 5.440477 3.593335 4.419225 12.084299 2.544848 18 C 1.375787 5.981889 7.792343 6.859241 4.381871 19 C 6.831898 5.041409 4.743090 14.145600 3.860762 20 C 6.782831 4.580421 4.854479 13.433754 3.839953 21 C 6.063969 2.199277 1.324018 12.357131 3.507059 22 C 2.314894 6.420808 7.942126 7.768185 4.752871 23 C 7.360569 5.196241 4.986553 14.383586 4.326882 24 C 2.448881 6.707883 8.676381 5.391769 5.483906 25 C 6.430231 1.323549 1.353589 11.829794 4.039280 26 C 3.734630 7.908880 9.797725 4.832220 6.781084 27 C 2.827776 6.492903 8.628752 4.832619 5.528844 28 C 4.870015 8.770231 10.740967 3.509771 7.875786 29 C 4.211881 7.512579 9.682151 3.509992 6.822311 30 C 5.063326 8.595638 10.690700 2.592111 7.896358 31 C 6.457772 9.729967 11.842397 1.163507 9.212520 32 H 3.327926 4.925529 5.933017 10.929881 2.141533 33 H 2.997217 2.717271 4.209217 9.414358 2.165401 34 H 4.020354 3.298785 3.917584 11.044428 2.202767 35 H 2.764026 5.292032 7.051113 9.268240 2.818814 36 H 4.039424 5.459980 6.747356 11.021178 2.763028 37 H 3.252526 6.374581 7.829926 10.138497 3.497047 38 H 3.751700 1.945938 4.034372 9.612794 1.929712 39 H 5.198542 3.498038 4.753674 11.357119 2.708862 40 H 7.576364 5.866066 5.271757 15.004211 4.724331 41 H 7.518579 5.170319 5.458694 13.820475 4.711520 42 H 6.401216 3.227051 2.154068 12.969341 3.907830 43 H 3.358744 7.255677 8.681539 7.738351 5.766000 44 H 7.142039 2.102564 2.149592 12.017194 4.873372 45 H 4.093709 8.330672 10.071095 5.636206 7.081826 46 H 2.451916 5.724539 7.913573 5.653692 4.736394 47 H 5.836857 9.731927 11.644316 3.490802 8.861394 48 H 4.845715 7.640500 9.859467 3.491152 7.146719 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061290 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829227 4.486599 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665093 4.402275 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852880 5.828855 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803384 2.523904 3.401643 5.991365 5.400265 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074035 5.063091 2.795242 5.183847 6.521673 24 C 4.924326 5.525285 6.981922 5.317985 3.577937 25 C 5.570149 3.465556 4.006145 6.469602 6.135778 26 C 6.153822 6.678346 8.287734 6.582846 4.722094 27 C 5.200122 5.759619 6.970120 5.365740 4.115428 28 C 7.343972 7.804671 9.381882 7.655472 5.970181 29 C 6.561708 7.031583 8.235458 6.632401 5.500955 30 C 7.521940 7.961393 9.361822 7.679722 6.298334 31 C 8.895121 9.283971 10.655548 8.982849 7.708571 32 H 1.094815 2.806991 2.638071 2.154946 2.114162 33 H 2.845157 1.092482 3.455545 4.187424 2.617629 34 H 2.745130 1.088800 2.861438 4.219295 3.075415 35 H 2.163787 4.186896 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008168 1.093091 2.733463 38 H 3.225246 2.418015 2.703418 3.785472 3.728873 39 H 3.744756 3.881856 2.131042 3.612733 4.906709 40 H 5.162142 5.049916 3.426957 5.638172 6.479275 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968733 2.862450 3.710858 6.238006 5.567075 43 H 4.949706 5.363116 7.152789 5.830721 3.498245 44 H 6.419515 4.448302 4.798238 7.183156 6.978519 45 H 6.339602 6.865980 8.569708 6.883015 4.849188 46 H 4.546136 5.144255 6.109895 4.615942 3.708383 47 H 8.285430 8.716963 10.374172 8.627429 6.868293 48 H 7.026940 7.458789 8.474951 6.967919 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751355 0.000000 19 C 1.385810 2.786107 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091331 6.838641 4.145973 4.710839 22 C 6.647811 7.242813 1.373359 8.010549 8.523331 23 C 2.370400 2.387672 8.613409 1.388713 1.387846 24 C 7.880096 7.709289 1.467749 9.231642 9.085137 25 C 4.601335 4.081843 7.278755 5.196790 4.729754 26 C 9.105951 9.076196 2.508230 10.472749 10.449039 27 C 8.052207 7.459978 2.478453 9.349467 8.834826 28 C 10.292108 10.056608 3.777494 11.648706 11.439542 29 C 9.368395 8.618603 3.758437 10.645414 9.979151 30 C 10.413020 9.855469 4.267170 11.730546 11.230193 31 C 11.752560 11.064295 5.695748 13.053174 12.426116 32 H 2.755111 3.855740 4.315420 3.988771 4.828907 33 H 4.123287 4.468836 3.610841 5.446874 5.718831 34 H 2.909498 4.161986 4.710920 4.189728 5.156946 35 H 4.552309 3.809459 4.074759 5.574076 4.968765 36 H 3.364317 2.985233 5.339779 4.150931 3.836322 37 H 4.554221 4.615818 4.323932 5.523075 5.571902 38 H 3.982405 2.867094 4.857858 5.029802 4.179482 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846461 2.167059 8.857128 3.404414 1.084604 42 H 3.346040 4.591601 7.107774 3.979084 5.090563 43 H 7.566521 8.278674 2.219611 8.920994 9.547906 44 H 5.482124 4.606845 7.994544 5.956911 5.141099 45 H 9.245347 9.484013 2.740932 10.617539 10.833434 46 H 7.273082 6.486958 2.665757 8.524200 7.850012 47 H 11.233638 11.093897 4.655401 12.600035 12.476184 48 H 9.695541 8.687893 4.628097 10.914033 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834449 0.000000 24 C 7.857922 2.536432 9.744886 0.000000 25 C 2.089669 7.649413 5.229563 7.998825 0.000000 26 C 8.954573 3.030229 11.058680 1.403573 9.168616 27 C 7.979746 3.768080 9.669151 1.403586 7.765766 28 C 10.001073 4.411828 12.147706 2.425106 10.003208 29 C 9.135256 4.951208 10.891633 2.425922 8.729771 30 C 10.085386 5.212704 12.075194 2.799659 9.806309 31 C 11.320471 6.617606 13.334539 4.228263 10.891822 32 H 4.797424 4.233918 4.856189 5.688927 5.924343 33 H 3.247620 3.774731 6.101613 4.628400 3.889820 34 H 2.645933 4.495233 5.140691 5.978539 4.132535 35 H 6.304370 4.871088 5.720396 4.863600 6.451911 36 H 5.961849 5.803232 4.323606 6.375083 6.415182 37 H 6.875980 4.698002 5.949085 5.370876 7.496778 38 H 3.671567 5.579670 5.076562 5.535312 3.129967 39 H 4.555889 7.206190 3.375134 7.309506 4.105554 40 H 4.635721 8.529853 2.164046 9.964683 5.930759 41 H 5.521438 9.389665 2.146654 9.745896 5.205959 42 H 1.080771 6.920715 4.803138 8.245146 3.149571 43 H 7.583070 1.081193 9.807261 2.945887 8.443057 44 H 3.134987 8.478674 5.778045 8.577844 1.081206 45 H 9.134372 2.739041 11.322262 2.164495 9.572944 46 H 7.321149 4.028622 8.747720 2.148060 6.997877 47 H 10.884334 5.077078 13.148079 3.409861 10.945928 48 H 9.437007 5.892742 11.026517 3.411012 8.802469 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810461 6.134057 8.076499 7.512418 8.386174 33 H 5.729730 4.906699 6.823004 6.145754 7.004442 34 H 7.021978 6.424122 8.241430 7.736830 8.559414 35 H 6.186985 4.660446 7.124833 5.841033 6.979153 36 H 7.660822 6.340020 8.715102 7.573983 8.679956 37 H 6.510571 5.574529 7.607188 6.818809 7.744356 38 H 6.873978 5.161426 7.720618 6.237147 7.446333 39 H 8.703664 6.880738 9.574885 7.945426 9.240762 40 H 11.149287 10.189551 12.374641 11.513534 12.544622 41 H 11.132866 9.363530 12.047632 10.425980 11.728997 42 H 9.277118 8.527495 10.405615 9.741003 10.619092 43 H 2.927952 4.310995 4.259809 5.312140 5.292808 44 H 9.750302 8.194411 10.476592 9.039869 10.153685 45 H 1.085301 3.406870 2.133620 3.878165 3.390404 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319139 3.301869 0.000000 34 H 9.922253 2.578396 1.778530 0.000000 35 H 8.218476 3.061681 4.287970 4.726966 0.000000 36 H 9.954881 2.501474 4.742704 4.520648 1.775697 37 H 9.050317 2.484130 4.905695 4.855744 1.774315 38 H 8.611328 4.033207 2.565753 3.473826 3.486036 39 H 10.380501 4.308755 4.507653 4.621862 3.489775 40 H 13.894236 4.521062 6.126064 4.663046 6.454485 41 H 12.859144 5.806974 6.570259 6.160509 5.525878 42 H 11.902037 4.726168 3.641577 2.544434 6.711302 43 H 6.626884 5.172553 4.590397 5.260756 5.933793 44 H 11.144827 6.857485 4.779709 5.184144 7.047404 45 H 4.583159 6.842905 5.942528 7.045550 6.646645 46 H 4.597876 5.562352 4.407689 5.911473 3.817346 47 H 2.673530 8.957454 7.718450 9.087715 8.140877 48 H 2.673378 8.041159 6.631848 8.262730 6.066200 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131070 4.670168 2.395808 0.000000 40 H 4.963724 6.182559 6.006876 4.954179 0.000000 41 H 4.503579 6.272916 4.732648 2.501317 4.303076 42 H 6.195783 7.015668 4.496992 5.225836 4.232027 43 H 6.849298 5.675186 6.556672 8.260948 9.374983 44 H 7.091290 8.242619 3.648782 4.462442 6.722098 45 H 7.969784 6.712187 7.409302 9.222966 11.206605 46 H 5.513295 4.975255 4.239765 5.852964 9.414970 47 H 9.700024 8.515729 8.756429 10.637381 13.289670 48 H 7.821515 7.238594 6.321490 7.909393 11.838691 41 42 43 44 45 41 H 0.000000 42 H 5.990830 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411262 4.166686 9.274846 0.000000 45 H 11.589528 9.336367 2.281907 10.236987 0.000000 46 H 8.334110 7.931584 4.777168 7.398021 4.298749 47 H 13.104859 11.244283 4.716776 11.428463 2.459646 48 H 10.351440 10.131935 6.331935 8.992158 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628217 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3062342845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2519693793 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1538 431. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001704 -0.000001384 2 9 0.000000774 -0.000001168 0.000000992 3 9 -0.000000619 0.000000892 0.000002596 4 8 -0.000000448 0.000000659 0.000000599 5 7 0.000000387 -0.000000541 0.000002248 6 7 0.000000078 -0.000000131 -0.000001324 7 7 -0.000000094 0.000000218 0.000002593 8 7 0.000000295 -0.000000499 0.000004015 9 7 -0.000000817 0.000001147 -0.000003270 10 6 -0.000000036 0.000000012 0.000000592 11 6 0.000000115 -0.000000127 -0.000000723 12 6 0.000000578 -0.000000668 0.000001198 13 6 -0.000000215 0.000000291 0.000000954 14 6 -0.000000388 0.000000470 -0.000001295 15 6 0.000000495 -0.000000616 -0.000000982 16 6 0.000000144 -0.000000362 0.000001336 17 6 -0.000000764 0.000001109 0.000001452 18 6 0.000000358 -0.000000763 -0.000001834 19 6 0.000000211 -0.000000151 0.000001895 20 6 -0.000000962 0.000001323 0.000001954 21 6 0.000000518 -0.000000826 0.000003004 22 6 0.000001126 -0.000001544 -0.000001785 23 6 -0.000000560 0.000000723 0.000001986 24 6 0.000000296 -0.000000317 -0.000002064 25 6 -0.000000293 0.000000213 0.000003667 26 6 0.000000712 -0.000000712 -0.000002662 27 6 -0.000000323 0.000000593 -0.000002122 28 6 0.000000236 -0.000000411 -0.000002958 29 6 -0.000000563 0.000000868 -0.000002033 30 6 -0.000000239 0.000000519 -0.000002854 31 6 -0.000000702 0.000000761 -0.000002884 32 1 0.000000558 -0.000000718 -0.000000563 33 1 0.000000530 -0.000000794 0.000000879 34 1 0.000000870 -0.000001311 0.000001023 35 1 -0.000000719 0.000001050 -0.000001269 36 1 -0.000000546 0.000000834 -0.000000848 37 1 -0.000000241 0.000000374 -0.000002030 38 1 -0.000000633 0.000000845 0.000001225 39 1 -0.000001115 0.000001584 0.000001316 40 1 0.000000412 -0.000000647 0.000001922 41 1 -0.000001426 0.000001983 0.000002162 42 1 0.000001016 -0.000001394 0.000002957 43 1 0.000001485 -0.000002084 -0.000002121 44 1 -0.000000536 0.000000719 0.000004103 45 1 0.000001035 -0.000001389 -0.000002935 46 1 -0.000000603 0.000000880 -0.000001375 47 1 0.000000556 -0.000000752 -0.000003425 48 1 -0.000001118 0.000001565 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= 5.14D-11 DEPred=-4.74D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00218 0.00347 0.00369 0.00639 Eigenvalues --- 0.00679 0.01021 0.01265 0.01468 0.01541 Eigenvalues --- 0.01827 0.01894 0.01927 0.02051 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02261 0.02272 0.02457 Eigenvalues --- 0.02502 0.02510 0.02794 0.03524 0.04050 Eigenvalues --- 0.04895 0.05089 0.05372 0.05630 0.05654 Eigenvalues --- 0.05681 0.05896 0.06274 0.06696 0.06830 Eigenvalues --- 0.07866 0.08469 0.08522 0.09200 0.12601 Eigenvalues --- 0.14352 0.14795 0.15514 0.15967 0.15997 Eigenvalues --- 0.16000 0.16006 0.16008 0.16011 0.16024 Eigenvalues --- 0.16057 0.16111 0.16225 0.16366 0.17166 Eigenvalues --- 0.17757 0.20219 0.20793 0.21794 0.21993 Eigenvalues --- 0.22560 0.22778 0.23188 0.23933 0.24170 Eigenvalues --- 0.24443 0.24707 0.24936 0.25010 0.25128 Eigenvalues --- 0.25344 0.25611 0.25906 0.26562 0.27348 Eigenvalues --- 0.28168 0.28747 0.30672 0.31710 0.32186 Eigenvalues --- 0.32827 0.33717 0.34250 0.34452 0.34458 Eigenvalues --- 0.34561 0.34622 0.34878 0.35164 0.35339 Eigenvalues --- 0.35364 0.35432 0.35475 0.35546 0.35565 Eigenvalues --- 0.35586 0.35906 0.36037 0.36110 0.36536 Eigenvalues --- 0.36906 0.41358 0.42056 0.42348 0.42678 Eigenvalues --- 0.43301 0.44738 0.45038 0.45712 0.46133 Eigenvalues --- 0.46568 0.46813 0.47310 0.47485 0.47718 Eigenvalues --- 0.48535 0.49395 0.49760 0.49969 0.52461 Eigenvalues --- 0.52839 0.53812 0.55406 0.56426 0.60867 Eigenvalues --- 0.63368 0.66874 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.79999660D-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: 0.60648 0.39352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002682 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 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0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13161 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02266 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12100 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00625 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.092092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634614 2.626969 2 9 0 -3.562397 -1.014986 1.752427 3 9 0 -6.953967 -0.905608 -1.479309 4 8 0 -0.769887 0.274412 -1.204644 5 7 0 -2.137337 1.986086 0.763334 6 7 0 1.555955 -1.069000 0.257764 7 7 0 -1.854312 2.696414 -0.350233 8 7 0 -3.725084 3.486007 0.631363 9 7 0 8.612469 0.930591 -1.744879 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380402 0.793585 1.067038 13 6 0 -2.971692 -0.418614 -0.466268 14 6 0 -0.802355 -2.536713 -0.889497 15 6 0 0.488937 -1.406942 0.914056 16 6 0 -3.934269 -0.801753 0.468438 17 6 0 -3.417887 -0.209613 -1.772297 18 6 0 2.655410 -0.964872 1.078218 19 6 0 -5.274557 -0.972007 0.160038 20 6 0 -4.752580 -0.369372 -2.133828 21 6 0 -3.259334 2.458871 1.324970 22 6 0 2.411235 -1.234816 2.402463 23 6 0 -5.660632 -0.748166 -1.155015 24 6 0 3.942452 -0.572230 0.492005 25 6 0 -2.835234 3.584357 -0.383871 26 6 0 5.139127 -0.645865 1.221775 27 6 0 3.981902 -0.108027 -0.832009 28 6 0 6.341863 -0.258908 0.652607 29 6 0 5.179290 0.280092 -1.412957 30 6 0 6.366926 0.207651 -0.670663 31 6 0 7.604540 0.605928 -1.262777 32 1 0 -1.531698 -2.009325 1.068490 33 1 0 -0.329673 1.063314 1.196386 34 1 0 -1.763205 0.383650 2.000259 35 1 0 -0.133375 -2.135629 -1.652287 36 1 0 -1.793945 -2.674870 -1.328518 37 1 0 -0.424958 -3.511924 -0.571091 38 1 0 -0.984558 1.224239 -1.279161 39 1 0 -2.686342 0.080422 -2.518310 40 1 0 -5.988808 -1.266201 0.920324 41 1 0 -5.089221 -0.205180 -3.151708 42 1 0 -3.685181 2.035977 2.223792 43 1 0 3.094480 -1.210524 3.240057 44 1 0 -2.900059 4.327743 -1.166291 45 1 0 5.137001 -1.019503 2.240730 46 1 0 3.056231 -0.054290 -1.394928 47 1 0 7.263715 -0.320185 1.221960 48 1 0 5.202740 0.640991 -2.436267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819705 7 N 5.870444 4.594912 6.344751 2.787847 1.350815 8 N 7.094322 4.641356 5.845247 4.734812 2.188177 9 N 9.345411 12.815762 15.676610 9.420776 11.088892 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298831 5.637174 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513153 5.730097 4.167511 1.340834 22 C 1.712618 6.012915 10.143153 5.040687 5.809515 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078320 5.079523 6.601699 25 C 7.016888 5.123133 6.190617 3.986862 2.087489 26 C 4.703081 8.725500 12.393799 6.453748 7.751403 27 C 4.966721 8.026103 10.984005 4.781696 6.661495 28 C 6.077430 9.993779 13.481186 7.369586 8.772063 29 C 6.285472 9.386904 12.191235 5.952826 7.821744 30 C 6.759673 10.293574 13.391768 7.157073 8.805775 31 C 8.184271 11.679867 14.638366 8.381188 10.045602 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242723 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532554 5.180698 36 H 4.822495 3.921078 5.457001 3.124468 5.120378 37 H 3.893418 4.634324 7.088420 3.854440 5.911095 38 H 5.145712 4.566170 6.341148 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834338 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779754 3.089601 5.748986 4.832827 2.128672 43 H 2.449533 6.823876 11.105705 6.074021 6.612441 44 H 7.958825 6.123917 6.627226 4.579148 3.128667 45 H 4.435732 8.713093 12.650817 6.959608 8.008262 46 H 4.892905 7.391550 10.046688 3.844923 5.982840 47 H 6.781245 10.861347 14.483856 8.413128 9.690666 48 H 7.109329 9.854696 12.292000 6.109300 8.119326 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705917 12.821539 0.000000 10 C 3.190633 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439155 5.825466 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311404 4.125343 11.732347 1.531776 14 C 3.005331 5.364983 6.865021 10.069398 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151338 4.295950 12.857699 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381873 19 C 6.831899 5.041405 4.743090 14.145603 3.860762 20 C 6.782831 4.580416 4.854479 13.433752 3.839953 21 C 6.063976 2.199277 1.324018 12.357156 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986553 14.383586 4.326882 24 C 2.448881 6.707896 8.676394 5.391770 5.483910 25 C 6.430238 1.323550 1.353589 11.829823 4.039280 26 C 3.734633 7.908869 9.797713 4.832220 6.781080 27 C 2.827772 6.492949 8.628798 4.832619 5.528857 28 C 4.870017 8.770228 10.740961 3.509772 7.875785 29 C 4.211878 7.512626 9.682200 3.509991 6.822323 30 C 5.063325 8.595660 10.690723 2.592111 7.896364 31 C 6.457772 9.729992 11.842423 1.163507 9.212525 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414380 2.165401 34 H 4.020361 3.298785 3.917584 11.044447 2.202767 35 H 2.764024 5.292033 7.051115 9.268228 2.818814 36 H 4.039422 5.459979 6.747357 11.021168 2.763028 37 H 3.252521 6.374581 7.829927 10.138481 3.497047 38 H 3.751704 1.945939 4.034374 9.612806 1.929712 39 H 5.198542 3.498034 4.753675 11.357117 2.708862 40 H 7.576366 5.866062 5.271757 15.004216 4.724331 41 H 7.518579 5.170313 5.458695 13.820472 4.711520 42 H 6.401222 3.227051 2.154068 12.969364 3.907833 43 H 3.358744 7.255679 8.681540 7.738356 5.765999 44 H 7.142046 2.102564 2.149592 12.017225 4.873372 45 H 4.093715 8.330641 10.071059 5.636206 7.081817 46 H 2.451908 5.724613 7.913646 5.653692 4.736415 47 H 5.836860 9.731910 11.644295 3.490803 8.861389 48 H 4.845711 7.640568 9.859538 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135779 26 C 6.153825 6.678339 8.287732 6.582855 4.722097 27 C 5.200118 5.759652 6.970129 5.365718 4.115426 28 C 7.343973 7.804670 9.381881 7.655477 5.970183 29 C 6.561704 7.031615 8.235466 6.632381 5.500953 30 C 7.521939 7.961408 9.361825 7.679714 6.298334 31 C 8.895120 9.283988 10.655552 8.982840 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710863 6.238009 5.567078 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339609 6.865958 8.569703 6.883037 4.849194 46 H 4.546129 5.144306 6.109909 4.615904 3.708379 47 H 8.285433 8.716952 10.374168 8.627441 6.868295 48 H 7.026934 7.458833 8.474962 6.967888 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838647 4.145975 4.710841 22 C 6.647813 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709289 1.467749 9.231645 9.085137 25 C 4.601333 4.081841 7.278761 5.196786 4.729750 26 C 9.105950 9.076193 2.508231 10.472749 10.449037 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292108 10.056606 3.777494 11.648706 11.439540 29 C 9.368404 8.618607 3.758438 10.645421 9.979153 30 C 10.413024 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064295 5.695749 13.053177 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710927 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985234 5.339778 4.150928 3.836322 37 H 4.554219 4.615819 4.323929 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346046 4.591606 7.107780 3.979091 5.090569 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482121 4.606842 7.994550 5.956907 5.141094 45 H 9.245344 9.484009 2.740933 10.617537 10.833432 46 H 7.273096 6.486967 2.665758 8.524210 7.850018 47 H 11.233635 11.093892 4.655401 12.600033 12.476181 48 H 9.695553 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857933 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998837 0.000000 26 C 8.954561 3.030227 11.058679 1.403573 9.168604 27 C 7.979788 3.768084 9.669155 1.403586 7.765814 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135299 4.951212 10.891636 2.425923 8.729821 30 C 10.085407 5.212706 12.075195 2.799659 9.806332 31 C 11.320494 6.617608 13.334540 4.228263 10.891850 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628413 3.889821 34 H 2.645932 4.495237 5.140690 5.978550 4.132535 35 H 6.304373 4.871088 5.720394 4.863596 6.451912 36 H 5.961850 5.803232 4.323605 6.375079 6.415182 37 H 6.875981 4.698003 5.949084 5.370870 7.496779 38 H 3.671569 5.579669 5.076560 5.535318 3.129969 39 H 4.555891 7.206188 3.375134 7.309504 4.105552 40 H 4.635723 8.529856 2.164046 9.964686 5.930756 41 H 5.521439 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920715 4.803144 8.245157 3.149570 43 H 7.583071 1.081193 9.807263 2.945890 8.443059 44 H 3.134987 8.478674 5.778039 8.577857 1.081206 45 H 9.134339 2.739036 11.322261 2.164496 9.572909 46 H 7.321214 4.028627 8.747726 2.148060 6.997953 47 H 10.884316 5.077076 13.148077 3.409861 10.945909 48 H 9.437069 5.892746 11.026522 3.411013 8.802542 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729721 4.906740 6.823002 6.145793 7.004461 34 H 7.021974 6.424153 8.241430 7.736860 8.559430 35 H 6.186995 4.660422 7.124838 5.841009 6.979145 36 H 7.660831 6.340000 8.715107 7.573964 8.679949 37 H 6.510584 5.574497 7.607195 6.818777 7.744343 38 H 6.873971 5.161453 7.720615 6.237173 7.446344 39 H 8.703660 6.880741 9.574881 7.945429 9.240760 40 H 11.149288 10.189558 12.374642 11.513541 12.544627 41 H 11.132863 9.363531 12.047629 10.425980 11.728995 42 H 9.277107 8.527534 10.405610 9.741043 10.619110 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750289 8.194461 10.476587 9.039923 10.153710 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301868 0.000000 34 H 9.922271 2.578395 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611340 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489774 40 H 13.894240 4.521064 6.126064 4.663045 6.454482 41 H 12.859141 5.806977 6.570258 6.160508 5.525876 42 H 11.902059 4.726170 3.641575 2.544433 6.711305 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144856 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842912 5.942500 7.045532 6.646667 46 H 4.597876 5.562344 4.407754 5.911518 3.817301 47 H 2.673531 8.957457 7.718437 9.087708 8.140889 48 H 2.673378 8.041153 6.631901 8.262770 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395804 0.000000 40 H 4.963720 6.182558 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195785 7.015670 4.496994 5.225840 4.232033 43 H 6.849298 5.675186 6.556672 8.260946 9.374987 44 H 7.091290 8.242619 3.648784 4.462439 6.722093 45 H 7.969804 6.712220 7.409284 9.222960 11.206604 46 H 5.513261 4.975200 4.239813 5.852972 9.414980 47 H 9.700035 8.515746 8.756418 10.637375 13.289669 48 H 7.821485 7.238548 6.321529 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585273 0.000000 44 H 5.411256 4.166686 9.274848 0.000000 45 H 11.589526 9.336335 2.281893 10.236951 0.000000 46 H 8.334112 7.931644 4.777177 7.398100 4.298749 47 H 13.104855 11.244265 4.716773 11.428442 2.459645 48 H 10.351440 10.131992 6.331944 8.992237 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057719198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515070402 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3394 3125. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001206 -0.000001705 -0.000001283 2 9 0.000000775 -0.000001142 0.000000901 3 9 -0.000000747 0.000000885 0.000002550 4 8 -0.000000512 0.000000767 0.000000583 5 7 0.000000294 -0.000000570 0.000002380 6 7 0.000000149 -0.000000175 -0.000001321 7 7 -0.000000107 0.000000127 0.000002630 8 7 0.000000336 -0.000000498 0.000003920 9 7 -0.000000844 0.000001133 -0.000003226 10 6 -0.000000153 0.000000032 0.000000540 11 6 0.000000101 -0.000000209 -0.000000608 12 6 0.000000489 -0.000000690 0.000001147 13 6 -0.000000339 0.000000236 0.000001102 14 6 -0.000000390 0.000000555 -0.000001239 15 6 0.000000516 -0.000000578 -0.000001168 16 6 0.000000378 -0.000000298 0.000001218 17 6 -0.000000663 0.000001087 0.000001604 18 6 0.000000407 -0.000000708 -0.000001816 19 6 0.000000165 -0.000000155 0.000001885 20 6 -0.000000895 0.000001355 0.000001846 21 6 0.000000657 -0.000000849 0.000002982 22 6 0.000001116 -0.000001532 -0.000001872 23 6 -0.000000533 0.000000683 0.000002132 24 6 0.000000188 -0.000000320 -0.000002107 25 6 -0.000000338 0.000000346 0.000003625 26 6 0.000000602 -0.000000772 -0.000002697 27 6 -0.000000361 0.000000558 -0.000001865 28 6 0.000000323 -0.000000418 -0.000002961 29 6 -0.000000690 0.000000927 -0.000002153 30 6 -0.000000395 0.000000411 -0.000002638 31 6 -0.000000353 0.000000902 -0.000003111 32 1 0.000000524 -0.000000708 -0.000000572 33 1 0.000000552 -0.000000782 0.000000861 34 1 0.000000920 -0.000001288 0.000001048 35 1 -0.000000722 0.000001040 -0.000001278 36 1 -0.000000557 0.000000827 -0.000000871 37 1 -0.000000223 0.000000341 -0.000002033 38 1 -0.000000567 0.000000790 0.000001235 39 1 -0.000001148 0.000001582 0.000001280 40 1 0.000000408 -0.000000640 0.000001916 41 1 -0.000001430 0.000001978 0.000002165 42 1 0.000001021 -0.000001449 0.000002965 43 1 0.000001473 -0.000002076 -0.000002129 44 1 -0.000000529 0.000000705 0.000004113 45 1 0.000001030 -0.000001434 -0.000002929 46 1 -0.000000615 0.000000904 -0.000001378 47 1 0.000000565 -0.000000765 -0.000003460 48 1 -0.000001084 0.000001589 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000030 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -5.46D-11 DEPred=-2.09D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00262 0.00324 0.00371 0.00625 Eigenvalues --- 0.00681 0.01017 0.01239 0.01480 0.01540 Eigenvalues --- 0.01826 0.01894 0.01927 0.02051 0.02061 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02260 0.02272 0.02461 Eigenvalues --- 0.02503 0.02511 0.02793 0.03542 0.04036 Eigenvalues --- 0.04902 0.05066 0.05349 0.05623 0.05654 Eigenvalues --- 0.05682 0.05912 0.06267 0.06686 0.06839 Eigenvalues --- 0.07862 0.08460 0.08517 0.09189 0.12501 Eigenvalues --- 0.13839 0.14733 0.15526 0.15962 0.15997 Eigenvalues --- 0.16000 0.16006 0.16009 0.16012 0.16025 Eigenvalues --- 0.16053 0.16111 0.16194 0.16361 0.17189 Eigenvalues --- 0.17714 0.20231 0.20820 0.21766 0.21980 Eigenvalues --- 0.22540 0.22765 0.23038 0.23871 0.24160 Eigenvalues --- 0.24404 0.24704 0.24935 0.25011 0.25128 Eigenvalues --- 0.25355 0.25619 0.25872 0.26479 0.27344 Eigenvalues --- 0.28200 0.28723 0.30691 0.31674 0.32144 Eigenvalues --- 0.32793 0.33710 0.34232 0.34431 0.34452 Eigenvalues --- 0.34524 0.34603 0.34887 0.35064 0.35339 Eigenvalues --- 0.35365 0.35414 0.35473 0.35541 0.35556 Eigenvalues --- 0.35574 0.35906 0.36034 0.36106 0.36506 Eigenvalues --- 0.36926 0.41256 0.42061 0.42272 0.42515 Eigenvalues --- 0.43312 0.44726 0.45004 0.45677 0.46166 Eigenvalues --- 0.46554 0.46670 0.47135 0.47445 0.47676 Eigenvalues --- 0.48369 0.49430 0.49746 0.49850 0.52457 Eigenvalues --- 0.52927 0.53791 0.55262 0.56446 0.60921 Eigenvalues --- 0.63281 0.66882 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.10982880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61184610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 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-0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.386538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626971 2 9 0 -3.562396 -1.014977 1.752431 3 9 0 -6.953969 -0.905611 -1.479302 4 8 0 -0.769888 0.274405 -1.204648 5 7 0 -2.137333 1.986088 0.763326 6 7 0 1.555954 -1.069000 0.257765 7 7 0 -1.854307 2.696412 -0.350243 8 7 0 -3.725080 3.486008 0.631348 9 7 0 8.612466 0.930603 -1.744873 10 6 0 -1.497532 -0.216583 -0.102436 11 6 0 -0.873336 -1.583194 0.304562 12 6 0 -1.380399 0.793587 1.067033 13 6 0 -2.971692 -0.418615 -0.466267 14 6 0 -0.802357 -2.536719 -0.889490 15 6 0 0.488936 -1.406942 0.914059 16 6 0 -3.934269 -0.801749 0.468441 17 6 0 -3.417888 -0.209621 -1.772297 18 6 0 2.655410 -0.964873 1.078219 19 6 0 -5.274557 -0.972004 0.160044 20 6 0 -4.752581 -0.369380 -2.133826 21 6 0 -3.259330 2.458874 1.324959 22 6 0 2.411235 -1.234817 2.402464 23 6 0 -5.660633 -0.748168 -1.155011 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835229 3.584355 -0.383885 26 6 0 5.139130 -0.645895 1.221766 27 6 0 3.981896 -0.107994 -0.831996 28 6 0 6.341866 -0.258936 0.652599 29 6 0 5.179283 0.280128 -1.412943 30 6 0 6.366924 0.207657 -0.670660 31 6 0 7.604537 0.605938 -1.262773 32 1 0 -1.531699 -2.009323 1.068495 33 1 0 -0.329669 1.063315 1.196379 34 1 0 -1.763201 0.383656 2.000256 35 1 0 -0.133376 -2.135638 -1.652282 36 1 0 -1.793947 -2.674875 -1.328511 37 1 0 -0.424961 -3.511929 -0.571081 38 1 0 -0.984557 1.224232 -1.279167 39 1 0 -2.686343 0.080411 -2.518312 40 1 0 -5.988808 -1.266193 0.920332 41 1 0 -5.089223 -0.205192 -3.151706 42 1 0 -3.685178 2.035984 2.223782 43 1 0 3.094481 -1.210523 3.240057 44 1 0 -2.900054 4.327739 -1.166308 45 1 0 5.137008 -1.019562 2.240710 46 1 0 3.056221 -0.054235 -1.394907 47 1 0 7.263722 -0.320237 1.221943 48 1 0 5.202729 0.641053 -2.436244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266722 6.301646 0.000000 5 N 4.998380 3.466341 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686937 3.058255 4.819701 7 N 5.870448 4.594911 6.344753 2.787847 1.350815 8 N 7.094325 4.641353 5.845245 4.734811 2.188177 9 N 9.345410 12.815759 15.676610 9.420775 11.088881 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593850 2.915782 6.358914 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112574 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834305 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737732 3.329860 17 C 6.232852 3.618451 3.615815 2.751075 3.590312 18 C 2.536819 6.254452 9.944073 4.298831 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558644 21 C 5.883542 3.513150 5.730096 4.167510 1.340834 22 C 1.712618 6.012915 10.143152 5.040689 5.809516 23 C 7.505220 3.595414 1.342636 4.996750 4.854875 24 C 3.975862 7.622822 11.078319 5.079523 6.601695 25 C 7.016892 5.123131 6.190618 3.986861 2.087489 26 C 4.703081 8.725501 12.393799 6.453753 7.751414 27 C 4.966719 8.026096 10.984004 4.781688 6.661471 28 C 6.077430 9.993779 13.481187 7.369590 8.772070 29 C 6.285471 9.386897 12.191234 5.952819 7.821721 30 C 6.759672 10.293571 13.391769 7.157072 8.805766 31 C 8.184271 11.679864 14.638367 8.381186 10.045592 32 H 2.797564 2.362250 6.091836 3.311034 4.052558 33 H 3.242728 3.883170 7.410620 2.565365 2.075257 34 H 3.292186 2.292312 6.380722 3.357084 2.058581 35 H 4.400363 4.960456 6.932775 2.532554 5.180698 36 H 4.822494 3.921081 5.457001 3.124467 5.120378 37 H 3.893415 4.634325 7.088420 3.854440 5.911095 38 H 5.145715 4.566169 6.341149 0.976631 2.465988 39 H 6.426538 4.495173 4.501601 2.331555 3.834340 40 H 6.972097 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370553 42 H 5.779757 3.089596 5.748983 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074023 6.612443 44 H 7.958829 6.123915 6.627227 4.579148 3.128667 45 H 4.435732 8.713097 12.650818 6.959616 8.008285 46 H 4.892904 7.391539 10.046685 3.844907 5.982800 47 H 6.781245 10.861349 14.483858 8.413134 9.690681 48 H 7.109328 9.854687 12.291998 6.109289 8.119291 6 7 8 9 10 6 N 0.000000 7 N 5.116433 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602851 10.705906 12.821527 0.000000 10 C 3.190632 2.945205 4.382875 10.306584 0.000000 11 C 2.483552 4.439156 5.825465 10.024959 1.556565 12 C 3.570198 2.419505 3.596732 10.381856 1.549781 13 C 4.631069 3.311405 4.125341 11.732346 1.531776 14 C 3.005332 5.364983 6.865020 10.069403 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500759 4.151339 4.295947 12.857696 2.570216 17 C 5.440477 3.593334 4.419225 12.084299 2.544848 18 C 1.375787 5.981894 7.792348 6.859242 4.381872 19 C 6.831898 5.041406 4.743088 14.145601 3.860762 20 C 6.782830 4.580418 4.854478 13.433753 3.839953 21 C 6.063972 2.199276 1.324018 12.357145 3.507059 22 C 2.314894 6.420811 7.942129 7.768185 4.752871 23 C 7.360570 5.196238 4.986551 14.383586 4.326882 24 C 2.448881 6.707891 8.676389 5.391769 5.483908 25 C 6.430235 1.323550 1.353589 11.829811 4.039280 26 C 3.734631 7.908881 9.797726 4.832220 6.781084 27 C 2.827775 6.492923 8.628772 4.832619 5.528849 28 C 4.870016 8.770235 10.740971 3.509772 7.875787 29 C 4.211880 7.512600 9.682173 3.509991 6.822317 30 C 5.063326 8.595651 10.690713 2.592111 7.896361 31 C 6.457772 9.729981 11.842412 1.163507 9.212523 32 H 3.327925 4.925529 5.933016 10.929880 2.141533 33 H 2.997222 2.717272 4.209218 9.414369 2.165401 34 H 4.020357 3.298785 3.917584 11.044438 2.202767 35 H 2.764025 5.292033 7.051114 9.268234 2.818815 36 H 4.039423 5.459979 6.747356 11.021173 2.763028 37 H 3.252524 6.374582 7.829926 10.138490 3.497047 38 H 3.751702 1.945939 4.034373 9.612801 1.929712 39 H 5.198541 3.498037 4.753675 11.357118 2.708862 40 H 7.576365 5.866063 5.271755 15.004214 4.724331 41 H 7.518579 5.170317 5.458694 13.820473 4.711520 42 H 6.401219 3.227051 2.154068 12.969353 3.907831 43 H 3.358744 7.255681 8.681542 7.738353 5.766000 44 H 7.142043 2.102564 2.149592 12.017212 4.873371 45 H 4.093711 8.330666 10.071088 5.636206 7.081824 46 H 2.451913 5.724567 7.913601 5.653692 4.736402 47 H 5.836858 9.731927 11.644315 3.490803 8.861393 48 H 4.845714 7.640528 9.859496 3.491151 7.146726 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829226 4.486599 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665093 4.402279 5.860726 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828856 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803384 2.523904 3.401643 5.991365 5.400266 22 C 3.912923 4.502698 6.153999 4.781117 2.437255 23 C 5.074035 5.063091 2.795242 5.183846 6.521673 24 C 4.924325 5.525291 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135779 26 C 6.153823 6.678346 8.287734 6.582847 4.722095 27 C 5.200121 5.759632 6.970124 5.365732 4.115427 28 C 7.343972 7.804674 9.381882 7.655472 5.970182 29 C 6.561706 7.031596 8.235462 6.632393 5.500954 30 C 7.521939 7.961401 9.361824 7.679718 6.298334 31 C 8.895121 9.283980 10.655550 8.982845 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075417 35 H 2.163787 4.186896 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703417 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623023 5.705322 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238007 5.567076 43 H 4.949706 5.363119 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339605 6.865976 8.569707 6.883021 4.849190 46 H 4.546134 5.144274 6.109900 4.615929 3.708382 47 H 8.285431 8.716962 10.374171 8.627431 6.868293 48 H 7.026938 7.458806 8.474955 6.967908 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091333 6.838646 4.145973 4.710840 22 C 6.647813 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601333 4.081842 7.278760 5.196786 4.729752 26 C 9.105952 9.076195 2.508230 10.472750 10.449038 27 C 8.052211 7.459980 2.478453 9.349469 8.834827 28 C 10.292109 10.056607 3.777494 11.648707 11.439542 29 C 9.368399 8.618605 3.758437 10.645417 9.979151 30 C 10.413022 9.855470 4.267171 11.730548 11.230193 31 C 11.752563 11.064295 5.695749 13.053175 12.426116 32 H 2.755112 3.855741 4.315420 3.988772 4.828908 33 H 4.123287 4.468836 3.610845 5.446874 5.718831 34 H 2.909498 4.161985 4.710924 4.189728 5.156945 35 H 4.552308 3.809458 4.074758 5.574075 4.968763 36 H 3.364315 2.985232 5.339778 4.150930 3.836321 37 H 4.554220 4.615818 4.323930 5.523074 5.571901 38 H 3.982404 2.867092 4.857860 5.029800 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346042 4.591604 7.107778 3.979086 5.090566 43 H 7.566524 8.278675 2.219611 8.920996 9.547907 44 H 5.482121 4.606843 7.994549 5.956907 5.141096 45 H 9.245347 9.484012 2.740932 10.617539 10.833433 46 H 7.273087 6.486961 2.665758 8.524203 7.850014 47 H 11.233638 11.093895 4.655401 12.600035 12.476183 48 H 9.695546 8.687895 4.628097 10.914037 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857929 2.536433 9.744887 0.000000 25 C 2.089669 7.649416 5.229560 7.998833 0.000000 26 C 8.954573 3.030229 11.058680 1.403573 9.168617 27 C 7.979763 3.768081 9.669153 1.403586 7.765787 28 C 10.001076 4.411828 12.147706 2.425106 10.003213 29 C 9.135274 4.951210 10.891634 2.425922 8.729793 30 C 10.085398 5.212705 12.075194 2.799659 9.806323 31 C 11.320484 6.617607 13.334540 4.228263 10.891839 32 H 4.797423 4.233918 4.856190 5.688927 5.924343 33 H 3.247619 3.774733 6.101613 4.628407 3.889821 34 H 2.645932 4.495236 5.140691 5.978545 4.132535 35 H 6.304371 4.871087 5.720395 4.863597 6.451912 36 H 5.961848 5.803231 4.323605 6.375080 6.415182 37 H 6.875980 4.698001 5.949084 5.370872 7.496778 38 H 3.671568 5.579672 5.076561 5.535317 3.129968 39 H 4.555890 7.206189 3.375134 7.309505 4.105554 40 H 4.635720 8.529855 2.164046 9.964685 5.930755 41 H 5.521439 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920717 4.803141 8.245152 3.149570 43 H 7.583073 1.081193 9.807263 2.945888 8.443061 44 H 3.134987 8.478677 5.778041 8.577853 1.081206 45 H 9.134364 2.739039 11.322262 2.164496 9.572937 46 H 7.321173 4.028624 8.747722 2.148060 6.997907 47 H 10.884333 5.077077 13.148079 3.409861 10.945928 48 H 9.437032 5.892743 11.026519 3.411013 8.802499 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810461 6.134056 8.076500 7.512416 8.386173 33 H 5.729730 4.906716 6.823007 6.145771 7.004452 34 H 7.021980 6.424135 8.241433 7.736842 8.559422 35 H 6.186987 4.660437 7.124833 5.841024 6.979149 36 H 7.660824 6.340013 8.715102 7.573976 8.679953 37 H 6.510573 5.574517 7.607188 6.818796 7.744349 38 H 6.873978 5.161437 7.720620 6.237158 7.446340 39 H 8.703662 6.880739 9.574883 7.945427 9.240761 40 H 11.149289 10.189554 12.374642 11.513537 12.544625 41 H 11.132865 9.363530 12.047631 10.425979 11.728996 42 H 9.277118 8.527511 10.405617 9.741020 10.619102 43 H 2.927951 4.310997 4.259808 5.312142 5.292809 44 H 9.750303 8.194432 10.476597 9.039893 10.153700 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319150 3.301868 0.000000 34 H 9.922262 2.578395 1.778530 0.000000 35 H 8.218471 3.061681 4.287972 4.726966 0.000000 36 H 9.954876 2.501473 4.742704 4.520647 1.775697 37 H 9.050310 2.484130 4.905696 4.855743 1.774315 38 H 8.611335 4.033208 2.565755 3.473827 3.486037 39 H 10.380500 4.308755 4.507653 4.621861 3.489774 40 H 13.894238 4.521064 6.126064 4.663046 6.454484 41 H 12.859143 5.806975 6.570259 6.160509 5.525876 42 H 11.902049 4.726168 3.641577 2.544434 6.711303 43 H 6.626886 5.172553 4.590399 5.260760 5.933792 44 H 11.144844 6.857484 4.779710 5.184144 7.047405 45 H 4.583159 6.842907 5.942522 7.045547 6.646651 46 H 4.597876 5.562349 4.407713 5.911490 3.817331 47 H 2.673531 8.957455 7.718449 9.087716 8.140879 48 H 2.673378 8.041157 6.631869 8.262746 6.066188 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131070 4.670167 2.395806 0.000000 40 H 4.963722 6.182558 6.006875 4.954179 0.000000 41 H 4.503579 6.272915 4.732646 2.501317 4.303077 42 H 6.195783 7.015668 4.496993 5.225838 4.232029 43 H 6.849297 5.675185 6.556674 8.260948 9.374986 44 H 7.091289 8.242619 3.648783 4.462441 6.722093 45 H 7.969789 6.712196 7.409299 9.222964 11.206606 46 H 5.513284 4.975236 4.239783 5.852966 9.414974 47 H 9.700026 8.515732 8.756428 10.637379 13.289671 48 H 7.821504 7.238577 6.321505 7.909394 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411259 4.166686 9.274850 0.000000 45 H 11.589528 9.336359 2.281902 10.236980 0.000000 46 H 8.334110 7.931607 4.777171 7.398052 4.298749 47 H 13.104858 11.244282 4.716775 11.428463 2.459645 48 H 10.351439 10.131958 6.331938 8.992190 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059701393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517052414 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2393 720. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001205 -0.000001694 -0.000001396 2 9 0.000000835 -0.000001183 0.000001107 3 9 -0.000000539 0.000000905 0.000002614 4 8 -0.000000513 0.000000709 0.000000564 5 7 0.000000320 -0.000000446 0.000002189 6 7 -0.000000004 -0.000000182 -0.000001347 7 7 -0.000000126 0.000000271 0.000002488 8 7 0.000000242 -0.000000476 0.000004043 9 7 -0.000000788 0.000001149 -0.000003262 10 6 0.000000061 0.000000052 0.000000566 11 6 0.000000180 -0.000000187 -0.000000625 12 6 0.000000550 -0.000000759 0.000001174 13 6 -0.000000056 0.000000318 0.000001063 14 6 -0.000000368 0.000000533 -0.000001239 15 6 0.000000460 -0.000000585 -0.000001111 16 6 0.000000065 -0.000000371 0.000001335 17 6 -0.000000902 0.000001116 0.000001263 18 6 0.000000515 -0.000000708 -0.000001794 19 6 0.000000009 -0.000000144 0.000001698 20 6 -0.000000994 0.000001304 0.000002017 21 6 0.000000479 -0.000000851 0.000003130 22 6 0.000001077 -0.000001562 -0.000001768 23 6 -0.000000488 0.000000712 0.000002054 24 6 0.000000339 -0.000000297 -0.000002083 25 6 -0.000000083 0.000000113 0.000003601 26 6 0.000000612 -0.000000752 -0.000002690 27 6 -0.000000353 0.000000558 -0.000001931 28 6 0.000000248 -0.000000371 -0.000003047 29 6 -0.000000511 0.000000895 -0.000002078 30 6 -0.000000218 0.000000492 -0.000002789 31 6 -0.000000737 0.000000774 -0.000002915 32 1 0.000000492 -0.000000709 -0.000000557 33 1 0.000000532 -0.000000788 0.000000856 34 1 0.000000884 -0.000001321 0.000001088 35 1 -0.000000724 0.000001046 -0.000001278 36 1 -0.000000581 0.000000824 -0.000000878 37 1 -0.000000236 0.000000365 -0.000002035 38 1 -0.000000609 0.000000818 0.000001269 39 1 -0.000001115 0.000001590 0.000001303 40 1 0.000000453 -0.000000637 0.000001917 41 1 -0.000001393 0.000001979 0.000002212 42 1 0.000001001 -0.000001449 0.000002989 43 1 0.000001487 -0.000002072 -0.000002135 44 1 -0.000000546 0.000000730 0.000004101 45 1 0.000001021 -0.000001392 -0.000002947 46 1 -0.000000627 0.000000876 -0.000001393 47 1 0.000000555 -0.000000746 -0.000003429 48 1 -0.000001110 0.000001554 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000042 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 2.77D-11 DEPred=-3.39D-12 R=-8.19D+00 Trust test=-8.19D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00220 0.00347 0.00368 0.00637 Eigenvalues --- 0.00678 0.01019 0.01262 0.01470 0.01541 Eigenvalues --- 0.01828 0.01894 0.01928 0.02051 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02222 0.02236 Eigenvalues --- 0.02245 0.02256 0.02261 0.02273 0.02456 Eigenvalues --- 0.02503 0.02510 0.02797 0.03528 0.04043 Eigenvalues --- 0.04896 0.05074 0.05373 0.05632 0.05655 Eigenvalues --- 0.05681 0.05901 0.06276 0.06696 0.06834 Eigenvalues --- 0.07860 0.08471 0.08526 0.09198 0.12579 Eigenvalues --- 0.14296 0.14767 0.15530 0.15966 0.15997 Eigenvalues --- 0.16000 0.16006 0.16009 0.16013 0.16024 Eigenvalues --- 0.16056 0.16112 0.16216 0.16374 0.17168 Eigenvalues --- 0.17762 0.20228 0.20820 0.21778 0.21988 Eigenvalues --- 0.22553 0.22779 0.23176 0.23927 0.24178 Eigenvalues --- 0.24447 0.24709 0.24938 0.25010 0.25129 Eigenvalues --- 0.25350 0.25619 0.25905 0.26596 0.27372 Eigenvalues --- 0.28172 0.28724 0.30698 0.31698 0.32206 Eigenvalues --- 0.32827 0.33715 0.34259 0.34451 0.34462 Eigenvalues --- 0.34572 0.34635 0.34880 0.35166 0.35340 Eigenvalues --- 0.35363 0.35429 0.35481 0.35547 0.35563 Eigenvalues --- 0.35604 0.35905 0.36045 0.36128 0.36527 Eigenvalues --- 0.37012 0.41300 0.42071 0.42359 0.42605 Eigenvalues --- 0.43330 0.44773 0.44970 0.45748 0.46200 Eigenvalues --- 0.46573 0.46830 0.47324 0.47482 0.47711 Eigenvalues --- 0.48551 0.49513 0.49767 0.50041 0.52444 Eigenvalues --- 0.52768 0.53807 0.55274 0.56430 0.60985 Eigenvalues --- 0.63340 0.66857 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.82523502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43562196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006648 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.592304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634576 2.626971 2 9 0 -3.562404 -1.015007 1.752413 3 9 0 -6.953953 -0.905617 -1.479345 4 8 0 -0.769884 0.274448 -1.204620 5 7 0 -2.137364 1.986084 0.763370 6 7 0 1.555962 -1.068995 0.257760 7 7 0 -1.854337 2.696430 -0.350184 8 7 0 -3.725135 3.485979 0.631398 9 7 0 8.612492 0.930514 -1.744909 10 6 0 -1.497533 -0.216565 -0.102424 11 6 0 -0.873329 -1.583179 0.304555 12 6 0 -1.380419 0.793587 1.067063 13 6 0 -2.971689 -0.418604 -0.466270 14 6 0 -0.802344 -2.536685 -0.889511 15 6 0 0.488942 -1.406925 0.914054 16 6 0 -3.934270 -0.801762 0.468424 17 6 0 -3.417877 -0.209590 -1.772300 18 6 0 2.655416 -0.964857 1.078216 19 6 0 -5.274554 -0.972023 0.160014 20 6 0 -4.752566 -0.369354 -2.133841 21 6 0 -3.259377 2.458841 1.324998 22 6 0 2.411236 -1.234783 2.402464 23 6 0 -5.660621 -0.748169 -1.155040 24 6 0 3.942461 -0.572231 0.491999 25 6 0 -2.835273 3.584358 -0.383823 26 6 0 5.139126 -0.645800 1.221792 27 6 0 3.981925 -0.108109 -0.832042 28 6 0 6.341865 -0.258863 0.652618 29 6 0 5.179316 0.279990 -1.412997 30 6 0 6.366942 0.207612 -0.670682 31 6 0 7.604560 0.605869 -1.262802 32 1 0 -1.531689 -2.009323 1.068482 33 1 0 -0.329693 1.063324 1.196418 34 1 0 -1.763221 0.383638 2.000278 35 1 0 -0.133369 -2.135588 -1.652299 36 1 0 -1.793934 -2.674846 -1.328530 37 1 0 -0.424938 -3.511896 -0.571117 38 1 0 -0.984563 1.224274 -1.279128 39 1 0 -2.686329 0.080461 -2.518304 40 1 0 -5.988808 -1.266232 0.920291 41 1 0 -5.089201 -0.205152 -3.151721 42 1 0 -3.685227 2.035928 2.223808 43 1 0 3.094478 -1.210485 3.240061 44 1 0 -2.900102 4.327753 -1.166234 45 1 0 5.136992 -1.019370 2.240772 46 1 0 3.056261 -0.054420 -1.394978 47 1 0 7.263710 -0.320090 1.221989 48 1 0 5.202776 0.640825 -2.436330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546371 4.266721 6.301646 0.000000 5 N 4.998350 3.466337 6.049069 2.944942 0.000000 6 N 2.562184 5.332408 8.686938 3.058260 4.819731 7 N 5.870416 4.594908 6.344749 2.787848 1.350814 8 N 7.094296 4.641340 5.845222 4.734808 2.188177 9 N 9.345414 12.815787 15.676610 9.420791 11.088963 10 C 3.816013 2.888187 5.669499 1.409043 2.451661 11 C 2.840377 3.106483 6.373020 2.395639 3.814175 12 C 3.593822 2.915781 6.358913 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826771 14 C 3.952711 4.112566 6.391446 2.828925 4.996972 15 C 1.749286 4.155701 7.834306 2.983359 4.293332 16 C 5.234479 1.353657 3.594868 3.737732 3.329857 17 C 6.232844 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254466 9.944074 4.298825 5.637191 19 C 6.553964 2.338598 2.347826 4.869083 4.353894 20 C 7.393717 4.115377 2.358400 4.140011 4.558640 21 C 5.883515 3.513137 5.730080 4.167507 1.340835 22 C 1.712617 6.012923 10.143153 5.040670 5.809507 23 C 7.505220 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622840 11.078320 5.079525 6.601733 25 C 7.016860 5.123122 6.190603 3.986859 2.087489 26 C 4.703081 8.725509 12.393797 6.453738 7.751405 27 C 4.966723 8.026131 10.984009 4.781720 6.661582 28 C 6.077431 9.993791 13.481185 7.369581 8.772080 29 C 6.285475 9.386933 12.191238 5.952850 7.821837 30 C 6.759675 10.293596 13.391769 7.157084 8.805833 31 C 8.184274 11.679891 14.638367 8.381201 10.045668 32 H 2.797568 2.362251 6.091842 3.311034 4.052556 33 H 3.242693 3.883171 7.410619 2.565361 2.075257 34 H 3.292161 2.292314 6.380725 3.357084 2.058581 35 H 4.400376 4.960448 6.932756 2.532556 5.180698 36 H 4.822505 3.921067 5.456988 3.124478 5.120376 37 H 3.893440 4.634322 7.088414 3.854441 5.911095 38 H 5.145688 4.566168 6.341147 0.976631 2.465989 39 H 6.426527 4.495174 4.501600 2.331558 3.834338 40 H 6.972103 2.577398 2.611474 5.841756 5.043392 41 H 8.346437 5.199761 2.600922 4.762113 5.370548 42 H 5.779733 3.089580 5.748965 4.832821 2.128672 43 H 2.449531 6.823883 11.105706 6.074002 6.612429 44 H 7.958797 6.123907 6.627211 4.579147 3.128667 45 H 4.435732 8.713094 12.650817 6.959588 8.008229 46 H 4.892908 7.391585 10.046694 3.844968 5.982965 47 H 6.781245 10.861354 14.483853 8.413117 9.690664 48 H 7.109332 9.854731 12.292004 6.109338 8.119449 6 7 8 9 10 6 N 0.000000 7 N 5.116460 0.000000 8 N 6.984081 2.255388 0.000000 9 N 7.602850 10.705990 12.821633 0.000000 10 C 3.190644 2.945205 4.382868 10.306607 0.000000 11 C 2.483552 4.439157 5.825460 10.024956 1.556566 12 C 3.570226 2.419505 3.596731 10.381917 1.549781 13 C 4.631075 3.311402 4.125327 11.732360 1.531776 14 C 3.005321 5.364985 6.865010 10.069374 2.546714 15 C 1.297479 4.891501 6.463656 8.861477 2.529084 16 C 5.500767 4.151336 4.295930 12.857715 2.570215 17 C 5.440478 3.593330 4.419208 12.084302 2.544848 18 C 1.375788 5.981908 7.792369 6.859243 4.381877 19 C 6.831904 5.041402 4.743067 14.145615 3.860761 20 C 6.782830 4.580414 4.854457 13.433752 3.839952 21 C 6.064002 2.199277 1.324018 12.357240 3.507053 22 C 2.314893 6.420796 7.942123 7.768190 4.752863 23 C 7.360572 5.196235 4.986529 14.383590 4.326881 24 C 2.448881 6.707927 8.676435 5.391770 5.483919 25 C 6.430262 1.323549 1.353590 11.829910 4.039276 26 C 3.734637 7.908865 9.797718 4.832220 6.781080 27 C 2.827767 6.493041 8.628899 4.832619 5.528885 28 C 4.870020 8.770240 10.740986 3.509771 7.875789 29 C 4.211874 7.512724 9.682311 3.509992 6.822352 30 C 5.063325 8.595718 10.690796 2.592111 7.896380 31 C 6.457771 9.730059 11.842508 1.163507 9.212544 32 H 3.327924 4.925528 5.933008 10.929877 2.141534 33 H 2.997258 2.717270 4.209220 9.414441 2.165400 34 H 4.020384 3.298785 3.917583 11.044497 2.202768 35 H 2.764017 5.292035 7.051104 9.268206 2.818813 36 H 4.039416 5.459983 6.747341 11.021147 2.763030 37 H 3.252502 6.374583 7.829917 10.138438 3.497048 38 H 3.751716 1.945942 4.034372 9.612840 1.929712 39 H 5.198541 3.498035 4.753661 11.357116 2.708863 40 H 7.576372 5.866059 5.271735 15.004231 4.724330 41 H 7.518576 5.170312 5.458673 13.820464 4.711520 42 H 6.401247 3.227051 2.154068 12.969447 3.907823 43 H 3.358744 7.255661 8.681533 7.738364 5.765990 44 H 7.142070 2.102564 2.149592 12.017317 4.873368 45 H 4.093723 8.330601 10.071025 5.636204 7.081807 46 H 2.451898 5.724749 7.913783 5.653693 4.736458 47 H 5.836864 9.731901 11.644297 3.490802 8.861386 48 H 4.845705 7.640704 9.859688 3.491152 7.146774 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829218 4.486603 17 C 3.560168 3.635874 1.395881 3.610499 4.890127 18 C 3.665094 4.402296 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852869 5.828859 20 C 4.740003 4.792660 2.440234 4.674391 6.151391 21 C 4.803380 2.523903 3.401631 5.991356 5.400270 22 C 3.912923 4.502690 6.153995 4.781124 2.437255 23 C 5.074035 5.063090 2.795242 5.183836 6.521674 24 C 4.924325 5.525323 6.981930 5.317971 3.577938 25 C 5.570146 3.465556 4.006133 6.469597 6.135780 26 C 6.153829 6.678341 8.287731 6.582865 4.722100 27 C 5.200113 5.759721 6.970146 5.365679 4.115423 28 C 7.343976 7.804684 9.381882 7.655479 5.970185 29 C 6.561699 7.031685 8.235484 6.632341 5.500951 30 C 7.521938 7.961453 9.361835 7.679695 6.298334 31 C 8.895118 9.284037 10.655563 8.982818 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617637 34 H 2.745132 1.088800 2.861441 4.219295 3.075424 35 H 2.163787 4.186899 3.522890 1.090986 2.739414 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703415 3.785474 3.728869 39 H 3.744757 3.881857 2.131042 3.612731 4.906704 40 H 5.162142 5.049916 3.426957 5.638160 6.479281 41 H 5.623022 5.705321 3.426524 5.378735 7.006458 42 H 4.968726 2.862449 3.710847 6.237994 5.567080 43 H 4.949705 5.363107 7.152785 5.830728 3.498245 44 H 6.419513 4.448301 4.798226 7.183153 6.978520 45 H 6.339619 6.865934 8.569697 6.883068 4.849201 46 H 4.546119 5.144404 6.109935 4.615839 3.708373 47 H 8.285438 8.716951 10.374165 8.627453 6.868298 48 H 7.026926 7.458924 8.474986 6.967832 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619850 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438129 4.091320 6.838669 4.145957 4.710825 22 C 6.647816 7.242805 1.373359 8.010555 8.523326 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880109 7.709288 1.467749 9.231653 9.085135 25 C 4.601322 4.081829 7.278776 5.196774 4.729737 26 C 9.105954 9.076187 2.508231 10.472752 10.449032 27 C 8.052236 7.459990 2.478453 9.349488 8.834832 28 C 10.292114 10.056601 3.777495 11.648711 11.439535 29 C 9.368424 8.618614 3.758438 10.645436 9.979155 30 C 10.413038 9.855471 4.267172 11.730560 11.230191 31 C 11.752581 11.064297 5.695750 13.053188 12.426114 32 H 2.755116 3.855747 4.315421 3.988777 4.828914 33 H 4.123287 4.468834 3.610868 5.446873 5.718829 34 H 2.909502 4.161988 4.710944 4.189732 5.156948 35 H 4.552296 3.809443 4.074758 5.574060 4.968746 36 H 3.364302 2.985232 5.339776 4.150914 3.836316 37 H 4.554216 4.615816 4.323921 5.523069 5.571897 38 H 3.982402 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346024 4.591590 7.107802 3.979067 5.090550 43 H 7.566526 8.278666 2.219612 8.921001 9.547901 44 H 5.482110 4.606831 7.994564 5.956894 5.141080 45 H 9.245342 9.484001 2.740935 10.617537 10.833425 46 H 7.273123 6.486981 2.665757 8.524229 7.850024 47 H 11.233638 11.093884 4.655402 12.600035 12.476173 48 H 9.695579 8.687911 4.628098 10.914061 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711844 8.834450 0.000000 24 C 7.857973 2.536434 9.744890 0.000000 25 C 2.089669 7.649403 5.229546 7.998873 0.000000 26 C 8.954569 3.030226 11.058678 1.403573 9.168603 27 C 7.979881 3.768088 9.669162 1.403586 7.765913 28 C 10.001093 4.411828 12.147705 2.425106 10.003221 29 C 9.135400 4.951217 10.891643 2.425923 8.729930 30 C 10.085474 5.212710 12.075198 2.799660 9.806400 31 C 11.320571 6.617612 13.334544 4.228264 10.891929 32 H 4.797415 4.233920 4.856196 5.688926 5.924338 33 H 3.247622 3.774723 6.101611 4.628449 3.889821 34 H 2.645932 4.495234 5.140695 5.978578 4.132534 35 H 6.304364 4.871095 5.720377 4.863588 6.451906 36 H 5.961835 5.803236 4.323593 6.375072 6.415176 37 H 6.875973 4.698011 5.949079 5.370849 7.496774 38 H 3.671567 5.579653 5.076559 5.535330 3.129968 39 H 4.555880 7.206178 3.375134 7.309500 4.105543 40 H 4.635705 8.529863 2.164046 9.964696 5.930743 41 H 5.521425 9.389657 2.146654 9.745889 5.205942 42 H 1.080770 6.920717 4.803123 8.245197 3.149571 43 H 7.583066 1.081193 9.807263 2.945893 8.443044 44 H 3.134987 8.478662 5.778025 8.577892 1.081206 45 H 9.134309 2.739031 11.322259 2.164496 9.572869 46 H 7.321341 4.028632 8.747737 2.148060 6.998094 47 H 10.884320 5.077075 13.148074 3.409862 10.945903 48 H 9.437203 5.892752 11.026532 3.411013 8.802693 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810468 6.134048 8.076504 7.512408 8.386172 33 H 5.729723 4.906827 6.823018 6.145879 7.004515 34 H 7.021978 6.424216 8.241445 7.736925 8.559472 35 H 6.187009 4.660380 7.124844 5.840968 6.979127 36 H 7.660841 6.339967 8.715110 7.573929 8.679932 37 H 6.510594 5.574432 7.607192 6.818711 7.744307 38 H 6.873961 5.161504 7.720614 6.237226 7.446371 39 H 8.703651 6.880745 9.574873 7.945432 9.240758 40 H 11.149294 10.189575 12.374649 11.513559 12.544640 41 H 11.132855 9.363527 12.047620 10.425975 11.728987 42 H 9.277118 8.527622 10.405637 9.741139 10.619177 43 H 2.927945 4.311011 4.259809 5.312157 5.292819 44 H 9.750286 8.194562 10.476604 9.040037 10.153780 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319218 3.301866 0.000000 34 H 9.922318 2.578393 1.778530 0.000000 35 H 8.218445 3.061681 4.287980 4.726969 0.000000 36 H 9.954852 2.501472 4.742708 4.520645 1.775697 37 H 9.050262 2.484132 4.905700 4.855745 1.774315 38 H 8.611371 4.033208 2.565753 3.473828 3.486037 39 H 10.380498 4.308762 4.507651 4.621864 3.489763 40 H 13.894254 4.521068 6.126065 4.663049 6.454468 41 H 12.859134 5.806981 6.570256 6.160512 5.525859 42 H 11.902135 4.726157 3.641580 2.544433 6.711292 43 H 6.626896 5.172554 4.590384 5.260753 5.933801 44 H 11.144939 6.857480 4.779710 5.184143 7.047400 45 H 4.583157 6.842922 5.942468 7.045510 6.646702 46 H 4.597876 5.562335 4.407876 5.911605 3.817226 47 H 2.673530 8.957462 7.718436 9.087709 8.140906 48 H 2.673379 8.041145 6.632011 8.262853 6.066104 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131078 4.670168 2.395804 0.000000 40 H 4.963704 6.182553 6.006874 4.954179 0.000000 41 H 4.503576 6.272912 4.732644 2.501316 4.303076 42 H 6.195764 7.015657 4.496991 5.225828 4.232009 43 H 6.849302 5.675196 6.556652 8.260935 9.374995 44 H 7.091286 8.242615 3.648783 4.462430 6.722080 45 H 7.969834 6.712262 7.409255 9.222949 11.206607 46 H 5.513206 4.975102 4.239899 5.852983 9.415001 47 H 9.700048 8.515759 8.756406 10.637364 13.289674 48 H 7.821434 7.238458 6.321605 7.909406 11.838721 41 42 43 44 45 41 H 0.000000 42 H 5.990818 0.000000 43 H 10.432553 7.585273 0.000000 44 H 5.411242 4.166686 9.274831 0.000000 45 H 11.589519 9.336310 2.281878 10.236908 0.000000 46 H 8.334112 7.931761 4.777188 7.398245 4.298749 47 H 13.104844 11.244273 4.716769 11.428434 2.459643 48 H 10.351437 10.132117 6.331957 8.992397 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865715 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055987614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513338196 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001054 -0.000001720 -0.000001583 2 9 0.000000681 -0.000001167 0.000000856 3 9 -0.000000793 0.000000861 0.000002570 4 8 -0.000000476 0.000000685 0.000000235 5 7 0.000000322 -0.000000819 0.000002490 6 7 0.000000367 -0.000000038 -0.000001367 7 7 -0.000000139 0.000000203 0.000002538 8 7 0.000000484 -0.000000303 0.000003704 9 7 -0.000000806 0.000001174 -0.000003270 10 6 0.000000079 -0.000000179 0.000000840 11 6 0.000000086 -0.000000013 -0.000000625 12 6 0.000000646 -0.000000555 0.000001187 13 6 -0.000000230 0.000000300 0.000000788 14 6 -0.000000376 0.000000373 -0.000001263 15 6 0.000000464 -0.000000672 -0.000000692 16 6 0.000000105 -0.000000435 0.000001604 17 6 -0.000000803 0.000001085 0.000001438 18 6 0.000000156 -0.000000804 -0.000001927 19 6 0.000000197 -0.000000138 0.000001881 20 6 -0.000001084 0.000001291 0.000001985 21 6 0.000000847 -0.000000963 0.000002992 22 6 0.000001188 -0.000001539 -0.000001719 23 6 -0.000000271 0.000000806 0.000001945 24 6 0.000000349 -0.000000282 -0.000002095 25 6 -0.000000685 0.000000447 0.000003809 26 6 0.000000788 -0.000000764 -0.000002675 27 6 -0.000000443 0.000000645 -0.000002084 28 6 0.000000190 -0.000000504 -0.000002837 29 6 -0.000000619 0.000000905 -0.000002016 30 6 -0.000000273 0.000000511 -0.000002842 31 6 -0.000000585 0.000000803 -0.000002974 32 1 0.000000529 -0.000000687 -0.000000569 33 1 0.000000514 -0.000000732 0.000000911 34 1 0.000000845 -0.000001389 0.000001003 35 1 -0.000000689 0.000001093 -0.000001292 36 1 -0.000000569 0.000000845 -0.000000863 37 1 -0.000000250 0.000000390 -0.000002021 38 1 -0.000000582 0.000000850 0.000001306 39 1 -0.000001062 0.000001570 0.000001349 40 1 0.000000430 -0.000000645 0.000001941 41 1 -0.000001427 0.000001977 0.000002171 42 1 0.000000949 -0.000001380 0.000002961 43 1 0.000001544 -0.000002046 -0.000002188 44 1 -0.000000496 0.000000689 0.000004088 45 1 0.000000981 -0.000001460 -0.000002935 46 1 -0.000000584 0.000000905 -0.000001361 47 1 0.000000576 -0.000000767 -0.000003443 48 1 -0.000001129 0.000001595 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004088 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000074 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -5.96D-11 DEPred=-2.59D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00256 0.00334 0.00373 0.00631 Eigenvalues --- 0.00680 0.01016 0.01232 0.01476 0.01541 Eigenvalues --- 0.01827 0.01894 0.01928 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02176 0.02178 Eigenvalues --- 0.02185 0.02197 0.02206 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02261 0.02273 0.02452 Eigenvalues --- 0.02504 0.02512 0.02795 0.03543 0.04037 Eigenvalues --- 0.04896 0.05068 0.05359 0.05627 0.05655 Eigenvalues --- 0.05682 0.05905 0.06274 0.06688 0.06842 Eigenvalues --- 0.07865 0.08468 0.08506 0.09187 0.12546 Eigenvalues --- 0.13996 0.14722 0.15507 0.15967 0.15996 Eigenvalues --- 0.16000 0.16006 0.16009 0.16010 0.16025 Eigenvalues --- 0.16057 0.16110 0.16193 0.16370 0.17172 Eigenvalues --- 0.17743 0.20257 0.20853 0.21787 0.21972 Eigenvalues --- 0.22535 0.22772 0.23124 0.23907 0.24170 Eigenvalues --- 0.24428 0.24720 0.24937 0.25011 0.25140 Eigenvalues --- 0.25337 0.25642 0.25881 0.26537 0.27374 Eigenvalues --- 0.28190 0.28744 0.30718 0.31688 0.32124 Eigenvalues --- 0.32781 0.33705 0.34262 0.34438 0.34453 Eigenvalues --- 0.34542 0.34606 0.34886 0.35083 0.35338 Eigenvalues --- 0.35365 0.35416 0.35471 0.35545 0.35560 Eigenvalues --- 0.35566 0.35904 0.36041 0.36114 0.36517 Eigenvalues --- 0.36941 0.41219 0.42013 0.42351 0.42730 Eigenvalues --- 0.43357 0.44691 0.44994 0.45721 0.46104 Eigenvalues --- 0.46552 0.46641 0.47179 0.47448 0.47681 Eigenvalues --- 0.48406 0.49412 0.49748 0.49949 0.52432 Eigenvalues --- 0.52857 0.53797 0.55252 0.56433 0.60884 Eigenvalues --- 0.63293 0.66888 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.65499755D-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. 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-0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 -0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12482 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.711226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626968 2 9 0 -3.562398 -1.014991 1.752424 3 9 0 -6.953965 -0.905607 -1.479315 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696416 -0.350224 8 7 0 -3.725090 3.486004 0.631373 9 7 0 8.612472 0.930580 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889501 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133831 21 6 0 -3.259339 2.458866 1.324978 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660630 -0.748164 -1.155020 24 6 0 3.942453 -0.572231 0.492004 25 6 0 -2.835240 3.584358 -0.383860 26 6 0 5.139125 -0.645846 1.221781 27 6 0 3.981907 -0.108048 -0.832018 28 6 0 6.341862 -0.258892 0.652612 29 6 0 5.179295 0.280067 -1.412967 30 6 0 6.366929 0.207645 -0.670667 31 6 0 7.604542 0.605920 -1.262781 32 1 0 -1.531697 -2.009325 1.068487 33 1 0 -0.329675 1.063314 1.196392 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135623 -1.652290 36 1 0 -1.793943 -2.674865 -1.328522 37 1 0 -0.424956 -3.511920 -0.571096 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080430 -2.518310 40 1 0 -5.988809 -1.266205 0.920318 41 1 0 -5.089217 -0.205173 -3.151710 42 1 0 -3.685185 2.035970 2.223799 43 1 0 3.094479 -1.210521 3.240057 44 1 0 -2.900066 4.327746 -1.166278 45 1 0 5.136997 -1.019466 2.240742 46 1 0 3.056238 -0.054327 -1.394941 47 1 0 7.263712 -0.320154 1.221970 48 1 0 5.202747 0.640950 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998373 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819708 7 N 5.870441 4.594911 6.344749 2.787847 1.350815 8 N 7.094318 4.641354 5.845245 4.734813 2.188177 9 N 9.345412 12.815766 15.676609 9.420778 11.088902 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234479 1.353656 3.594868 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298829 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513152 5.730097 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016884 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751399 27 C 4.966721 8.026109 10.984006 4.781701 6.661513 28 C 6.077430 9.993780 13.481186 7.369584 8.772061 29 C 6.285473 9.386910 12.191236 5.952831 7.821763 30 C 6.759673 10.293578 13.391768 7.157075 8.805784 31 C 8.184272 11.679871 14.638366 8.381189 10.045612 32 H 2.797565 2.362249 6.091838 3.311034 4.052557 33 H 3.242719 3.883171 7.410619 2.565365 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145709 4.566169 6.341147 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089600 5.748987 4.832828 2.128672 43 H 2.449532 6.823878 11.105705 6.074019 6.612439 44 H 7.958822 6.123915 6.627222 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008248 46 H 4.892907 7.391558 10.046689 3.844934 5.982869 47 H 6.781244 10.861346 14.483855 8.413124 9.690659 48 H 7.109330 9.854703 12.292001 6.109308 8.119352 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705929 12.821553 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381872 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593330 4.419226 12.084299 2.544849 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041403 4.743088 14.145604 3.860762 20 C 6.782831 4.580414 4.854479 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357167 3.507060 22 C 2.314894 6.420808 7.942125 7.768188 4.752869 23 C 7.360570 5.196234 4.986552 14.383586 4.326882 24 C 2.448881 6.707901 8.676399 5.391770 5.483911 25 C 6.430242 1.323550 1.353589 11.829836 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492969 8.628819 4.832619 5.528862 28 C 4.870018 8.770226 10.740959 3.509772 7.875784 29 C 4.211877 7.512646 9.682222 3.509991 6.822329 30 C 5.063325 8.595670 10.690733 2.592111 7.896366 31 C 6.457771 9.730003 11.842435 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414389 2.165401 34 H 4.020364 3.298785 3.917583 11.044454 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459979 6.747357 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138475 3.497047 38 H 3.751706 1.945939 4.034375 9.612811 1.929712 39 H 5.198541 3.498034 4.753676 11.357116 2.708862 40 H 7.576367 5.866060 5.271755 15.004218 4.724331 41 H 7.518579 5.170312 5.458695 13.820470 4.711520 42 H 6.401225 3.227051 2.154068 12.969375 3.907833 43 H 3.358744 7.255678 8.681538 7.738358 5.765998 44 H 7.142050 2.102564 2.149592 12.017240 4.873372 45 H 4.093717 8.330627 10.071043 5.636205 7.081813 46 H 2.451905 5.724645 7.913678 5.653692 4.736425 47 H 5.836861 9.731903 11.644286 3.490803 8.861386 48 H 4.845709 7.640598 9.859570 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582859 4.722098 27 C 5.200116 5.759666 6.970132 5.365709 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561702 7.031628 8.235470 6.632372 5.500953 30 C 7.521939 7.961415 9.361826 7.679711 6.298334 31 C 8.895119 9.283995 10.655553 8.982836 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479278 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339612 6.865948 8.569700 6.883046 4.849196 46 H 4.546126 5.144328 6.109915 4.615887 3.708377 47 H 8.285435 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458852 8.474967 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838649 4.145975 4.710841 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601331 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052220 7.459984 2.478453 9.349477 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591608 7.107781 3.979091 5.090570 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482119 4.606840 7.994553 5.956904 5.141092 45 H 9.245342 9.484007 2.740934 10.617536 10.833430 46 H 7.273102 6.486971 2.665758 8.524214 7.850020 47 H 11.233634 11.093890 4.655401 12.600032 12.476178 48 H 9.695559 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998843 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979807 3.768085 9.669157 1.403586 7.765836 28 C 10.001066 4.411828 12.147704 2.425106 10.003202 29 C 9.135318 4.951213 10.891638 2.425923 8.729844 30 C 10.085416 5.212707 12.075195 2.799659 9.806343 31 C 11.320504 6.617609 13.334540 4.228263 10.891862 32 H 4.797424 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628417 3.889822 34 H 2.645932 4.495236 5.140691 5.978554 4.132535 35 H 6.304373 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555892 7.206187 3.375134 7.309503 4.105552 40 H 4.635722 8.529858 2.164046 9.964688 5.930753 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803145 8.245161 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443057 44 H 3.134987 8.478673 5.778036 8.577863 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572894 46 H 7.321243 4.028629 8.747729 2.148060 6.997987 47 H 10.884308 5.077076 13.148075 3.409861 10.945900 48 H 9.437097 5.892748 11.026525 3.411013 8.802576 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729716 4.906758 6.823000 6.145810 7.004469 34 H 7.021971 6.424166 8.241430 7.736872 8.559436 35 H 6.186999 4.660411 7.124841 5.841000 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679946 37 H 6.510590 5.574483 7.607198 6.818764 7.744338 38 H 6.873967 5.161465 7.720612 6.237185 7.446348 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149288 10.189562 12.374642 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277102 8.527551 10.405608 9.741061 10.619119 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750284 8.194483 10.476585 9.039947 10.153721 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319168 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050297 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859139 5.806978 6.570258 6.160508 5.525875 42 H 11.902068 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260759 5.933794 44 H 11.144869 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942487 7.045522 6.646677 46 H 4.597876 5.562342 4.407781 5.911538 3.817282 47 H 2.673530 8.957459 7.718430 9.087703 8.140895 48 H 2.673378 8.041151 6.631924 8.262788 6.066151 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395803 0.000000 40 H 4.963718 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225841 4.232033 43 H 6.849298 5.675187 6.556670 8.260945 9.374989 44 H 7.091290 8.242619 3.648785 4.462439 6.722090 45 H 7.969813 6.712234 7.409276 9.222958 11.206603 46 H 5.513247 4.975177 4.239834 5.852975 9.414985 47 H 9.700040 8.515754 8.756413 10.637372 13.289669 48 H 7.821473 7.238528 6.321545 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411254 4.166685 9.274846 0.000000 45 H 11.589525 9.336320 2.281888 10.236936 0.000000 46 H 8.334113 7.931671 4.777181 7.398135 4.298749 47 H 13.104853 11.244257 4.716771 11.428433 2.459644 48 H 10.351440 10.132018 6.331948 8.992273 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056712581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514063798 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3531. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001215 -0.000001693 -0.000001340 2 9 0.000000795 -0.000001153 0.000000961 3 9 -0.000000717 0.000000888 0.000002559 4 8 -0.000000535 0.000000766 0.000000541 5 7 0.000000236 -0.000000485 0.000002323 6 7 0.000000164 -0.000000184 -0.000001376 7 7 -0.000000122 0.000000180 0.000002643 8 7 0.000000223 -0.000000467 0.000003993 9 7 -0.000000777 0.000001136 -0.000003261 10 6 -0.000000124 0.000000041 0.000000598 11 6 0.000000134 -0.000000241 -0.000000633 12 6 0.000000493 -0.000000701 0.000001159 13 6 -0.000000266 0.000000245 0.000001090 14 6 -0.000000383 0.000000568 -0.000001231 15 6 0.000000418 -0.000000593 -0.000001088 16 6 0.000000321 -0.000000301 0.000001195 17 6 -0.000000702 0.000001099 0.000001554 18 6 0.000000541 -0.000000676 -0.000001789 19 6 0.000000097 -0.000000156 0.000001815 20 6 -0.000000918 0.000001342 0.000001883 21 6 0.000000688 -0.000000924 0.000003035 22 6 0.000001079 -0.000001533 -0.000001847 23 6 -0.000000508 0.000000676 0.000002160 24 6 0.000000227 -0.000000307 -0.000002126 25 6 -0.000000156 0.000000232 0.000003544 26 6 0.000000508 -0.000000763 -0.000002696 27 6 -0.000000377 0.000000509 -0.000001785 28 6 0.000000314 -0.000000385 -0.000002992 29 6 -0.000000631 0.000000912 -0.000002143 30 6 -0.000000290 0.000000451 -0.000002720 31 6 -0.000000542 0.000000857 -0.000003021 32 1 0.000000515 -0.000000707 -0.000000564 33 1 0.000000539 -0.000000782 0.000000859 34 1 0.000000924 -0.000001288 0.000001042 35 1 -0.000000730 0.000001037 -0.000001273 36 1 -0.000000560 0.000000827 -0.000000873 37 1 -0.000000223 0.000000340 -0.000002035 38 1 -0.000000558 0.000000804 0.000001243 39 1 -0.000001142 0.000001585 0.000001286 40 1 0.000000429 -0.000000642 0.000001917 41 1 -0.000001422 0.000001980 0.000002172 42 1 0.000001004 -0.000001450 0.000002967 43 1 0.000001474 -0.000002073 -0.000002155 44 1 -0.000000548 0.000000737 0.000004093 45 1 0.000001029 -0.000001414 -0.000002939 46 1 -0.000000616 0.000000890 -0.000001392 47 1 0.000000571 -0.000000750 -0.000003442 48 1 -0.000001090 0.000001563 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= -4.55D-13 DEPred=-2.71D-11 R= 1.68D-02 Trust test= 1.68D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00222 0.00353 0.00375 0.00640 Eigenvalues --- 0.00678 0.01019 0.01261 0.01472 0.01541 Eigenvalues --- 0.01827 0.01894 0.01927 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02222 0.02236 Eigenvalues --- 0.02245 0.02256 0.02261 0.02274 0.02462 Eigenvalues --- 0.02503 0.02511 0.02795 0.03530 0.04057 Eigenvalues --- 0.04901 0.05112 0.05377 0.05630 0.05657 Eigenvalues --- 0.05681 0.05907 0.06280 0.06697 0.06836 Eigenvalues --- 0.07859 0.08484 0.08527 0.09199 0.12633 Eigenvalues --- 0.14329 0.14765 0.15618 0.15970 0.15997 Eigenvalues --- 0.16000 0.16007 0.16009 0.16011 0.16026 Eigenvalues --- 0.16068 0.16114 0.16220 0.16367 0.17193 Eigenvalues --- 0.17763 0.20271 0.20848 0.21883 0.22010 Eigenvalues --- 0.22566 0.22788 0.23189 0.23938 0.24172 Eigenvalues --- 0.24488 0.24720 0.24938 0.25010 0.25151 Eigenvalues --- 0.25366 0.25675 0.25897 0.26570 0.27372 Eigenvalues --- 0.28188 0.28762 0.30749 0.31728 0.32229 Eigenvalues --- 0.32850 0.33740 0.34262 0.34452 0.34462 Eigenvalues --- 0.34572 0.34623 0.34879 0.35167 0.35340 Eigenvalues --- 0.35365 0.35429 0.35478 0.35547 0.35559 Eigenvalues --- 0.35605 0.35906 0.36046 0.36154 0.36533 Eigenvalues --- 0.36980 0.41330 0.42162 0.42358 0.42803 Eigenvalues --- 0.43349 0.44780 0.45099 0.45789 0.46204 Eigenvalues --- 0.46569 0.46932 0.47306 0.47481 0.47742 Eigenvalues --- 0.48654 0.49543 0.49757 0.50219 0.52440 Eigenvalues --- 0.52970 0.53830 0.55491 0.56454 0.60994 Eigenvalues --- 0.63343 0.67054 1.26627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.13792101D-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: 0.67667 0.32333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09454 0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 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2.10851 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 -0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 -0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 -0.00000 0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 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D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.511675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634599 2.626969 2 9 0 -3.562401 -1.014999 1.752420 3 9 0 -6.953961 -0.905612 -1.479326 4 8 0 -0.769886 0.274428 -1.204633 5 7 0 -2.137350 1.986085 0.763351 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854325 2.696421 -0.350211 8 7 0 -3.725105 3.485997 0.631382 9 7 0 8.612479 0.930555 -1.744893 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583187 0.304557 12 6 0 -1.380410 0.793585 1.067050 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802349 -2.536701 -0.889504 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801759 0.468431 17 6 0 -3.417883 -0.209602 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972016 0.160026 20 6 0 -4.752574 -0.369363 -2.133834 21 6 0 -3.259352 2.458859 1.324985 22 6 0 2.411236 -1.234803 2.402463 23 6 0 -5.660627 -0.748167 -1.155027 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835251 3.584359 -0.383847 26 6 0 5.139126 -0.645831 1.221785 27 6 0 3.981913 -0.108069 -0.832026 28 6 0 6.341863 -0.258883 0.652613 29 6 0 5.179302 0.280041 -1.412977 30 6 0 6.366934 0.207633 -0.670672 31 6 0 7.604549 0.605901 -1.262789 32 1 0 -1.531694 -2.009324 1.068486 33 1 0 -0.329683 1.063318 1.196402 34 1 0 -1.763214 0.383643 2.000267 35 1 0 -0.133372 -2.135611 -1.652293 36 1 0 -1.793939 -2.674859 -1.328524 37 1 0 -0.424949 -3.511912 -0.571102 38 1 0 -0.984561 1.224255 -1.279146 39 1 0 -2.686337 0.080442 -2.518308 40 1 0 -5.988808 -1.266217 0.920308 41 1 0 -5.089212 -0.205165 -3.151714 42 1 0 -3.685200 2.035958 2.223802 43 1 0 3.094480 -1.210509 3.240058 44 1 0 -2.900078 4.327750 -1.166263 45 1 0 5.136996 -1.019434 2.240752 46 1 0 3.056246 -0.054358 -1.394954 47 1 0 7.263712 -0.320133 1.221976 48 1 0 5.202758 0.640907 -2.436299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546383 4.266723 6.301646 0.000000 5 N 4.998366 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819716 7 N 5.870433 4.594912 6.344749 2.787848 1.350815 8 N 7.094311 4.641354 5.845241 4.734812 2.188177 9 N 9.345412 12.815774 15.676610 9.420783 11.088925 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593837 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254460 9.944074 4.298828 5.637182 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883529 3.513151 5.730094 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040680 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078321 5.079524 6.601715 25 C 7.016877 5.123131 6.190613 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453743 7.751402 27 C 4.966722 8.026117 10.984008 4.781708 6.661538 28 C 6.077430 9.993784 13.481186 7.369584 8.772069 29 C 6.285474 9.386918 12.191237 5.952838 7.821789 30 C 6.759674 10.293585 13.391769 7.157079 8.805802 31 C 8.184272 11.679878 14.638367 8.381194 10.045633 32 H 2.797565 2.362249 6.091840 3.311034 4.052557 33 H 3.242710 3.883172 7.410619 2.565365 2.075257 34 H 3.292175 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960451 6.932767 2.532555 5.180698 36 H 4.822499 3.921072 5.456996 3.124472 5.120377 37 H 3.893427 4.634321 7.088418 3.854440 5.911095 38 H 5.145702 4.566170 6.341147 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779745 3.089598 5.748982 4.832827 2.128672 43 H 2.449532 6.823881 11.105706 6.074014 6.612437 44 H 7.958814 6.123916 6.627221 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959598 8.008243 46 H 4.892907 7.391568 10.046692 3.844946 5.982903 47 H 6.781244 10.861350 14.483855 8.413122 9.690662 48 H 7.109331 9.854714 12.292003 6.109319 8.119386 6 7 8 9 10 6 N 0.000000 7 N 5.116447 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705951 12.821581 0.000000 10 C 3.190638 2.945205 4.382875 10.306596 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570212 2.419505 3.596732 10.381889 1.549781 13 C 4.631072 3.311403 4.125340 11.732353 1.531776 14 C 3.005326 5.364984 6.865019 10.069387 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151338 4.295946 12.857707 2.570216 17 C 5.440478 3.593330 4.419222 12.084301 2.544848 18 C 1.375787 5.981902 7.792358 6.859242 4.381875 19 C 6.831902 5.041404 4.743085 14.145608 3.860762 20 C 6.782831 4.580414 4.854474 13.433752 3.839953 21 C 6.063987 2.199277 1.324018 12.357193 3.507059 22 C 2.314894 6.420805 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986547 14.383588 4.326882 24 C 2.448881 6.707911 8.676412 5.391770 5.483914 25 C 6.430249 1.323550 1.353589 11.829863 4.039279 26 C 3.734635 7.908866 9.797712 4.832220 6.781080 27 C 2.827769 6.492994 8.628847 4.832619 5.528871 28 C 4.870018 8.770232 10.740969 3.509772 7.875786 29 C 4.211876 7.512674 9.682253 3.509991 6.822338 30 C 5.063325 8.595688 10.690756 2.592111 7.896372 31 C 6.457771 9.730024 11.842461 1.163507 9.212534 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997241 2.717272 4.209218 9.414409 2.165401 34 H 4.020372 3.298785 3.917583 11.044471 2.202767 35 H 2.764020 5.292034 7.051113 9.268217 2.818814 36 H 4.039419 5.459981 6.747354 11.021157 2.763029 37 H 3.252513 6.374582 7.829925 10.138461 3.497047 38 H 3.751709 1.945940 4.034375 9.612822 1.929712 39 H 5.198542 3.498033 4.753672 11.357117 2.708862 40 H 7.576369 5.866061 5.271753 15.004223 4.724331 41 H 7.518578 5.170311 5.458689 13.820468 4.711520 42 H 6.401234 3.227051 2.154068 12.969401 3.907831 43 H 3.358744 7.255673 8.681537 7.738359 5.765996 44 H 7.142057 2.102564 2.149592 12.017267 4.873371 45 H 4.093719 8.330620 10.071038 5.636205 7.081812 46 H 2.451903 5.724681 7.913714 5.653692 4.736437 47 H 5.836862 9.731904 11.644291 3.490803 8.861387 48 H 4.845708 7.640635 9.859611 3.491152 7.146755 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402288 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183842 6.521675 24 C 4.924325 5.525309 6.981927 5.317977 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678339 8.287732 6.582860 4.722098 27 C 5.200115 5.759686 6.970138 5.365699 4.115425 28 C 7.343975 7.804675 9.381881 7.655478 5.970184 29 C 6.561701 7.031649 8.235475 6.632361 5.500952 30 C 7.521938 7.961429 9.361830 7.679705 6.298334 31 C 8.895119 9.284011 10.655558 8.982829 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187427 2.617634 34 H 2.745130 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131042 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638165 6.479279 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567080 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339614 6.865945 8.569700 6.883053 4.849197 46 H 4.546124 5.144355 6.109923 4.615871 3.708376 47 H 8.285435 8.716950 10.374166 8.627448 6.868296 48 H 7.026930 7.458878 8.474974 6.967860 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091330 6.838657 4.145972 4.710837 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709290 1.467750 9.231649 9.085137 25 C 4.601331 4.081838 7.278768 5.196784 4.729746 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052226 7.459987 2.478453 9.349481 8.834831 28 C 10.292111 10.056604 3.777494 11.648708 11.439538 29 C 9.368414 8.618611 3.758438 10.645428 9.979155 30 C 10.413031 9.855471 4.267171 11.730555 11.230192 31 C 11.752573 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610857 5.446874 5.718830 34 H 2.909498 4.161985 4.710936 4.189728 5.156945 35 H 4.552302 3.809452 4.074757 5.574068 4.968757 36 H 3.364308 2.985234 5.339776 4.150922 3.836321 37 H 4.554217 4.615818 4.323925 5.523071 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591603 7.107790 3.979087 5.090565 43 H 7.566526 8.278672 2.219612 8.921000 9.547905 44 H 5.482119 4.606839 7.994557 5.956904 5.141089 45 H 9.245343 9.484005 2.740934 10.617536 10.833429 46 H 7.273110 6.486975 2.665757 8.524220 7.850022 47 H 11.233636 11.093889 4.655401 12.600034 12.476177 48 H 9.695566 8.687906 4.628098 10.914052 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711858 8.834451 0.000000 24 C 7.857951 2.536434 9.744889 0.000000 25 C 2.089669 7.649410 5.229556 7.998854 0.000000 26 C 8.954561 3.030226 11.058678 1.403573 9.168601 27 C 7.979833 3.768086 9.669159 1.403586 7.765863 28 C 10.001077 4.411828 12.147705 2.425106 10.003209 29 C 9.135347 4.951215 10.891640 2.425923 8.729874 30 C 10.085437 5.212708 12.075197 2.799659 9.806363 31 C 11.320528 6.617610 13.334542 4.228263 10.891886 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628430 3.889822 34 H 2.645932 4.495238 5.140691 5.978564 4.132535 35 H 6.304371 4.871091 5.720387 4.863592 6.451912 36 H 5.961846 5.803233 4.323600 6.375075 6.415182 37 H 6.875980 4.698006 5.949083 5.370860 7.496778 38 H 3.671569 5.579663 5.076559 5.535324 3.129970 39 H 4.555888 7.206184 3.375134 7.309503 4.105549 40 H 4.635720 8.529860 2.164046 9.964691 5.930753 41 H 5.521436 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920717 4.803140 8.245175 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478670 5.778035 8.577873 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572886 46 H 7.321277 4.028630 8.747732 2.148060 6.998024 47 H 10.884313 5.077075 13.148076 3.409861 10.945903 48 H 9.437134 5.892749 11.026528 3.411013 8.802617 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729720 4.906784 6.823009 6.145836 7.004487 34 H 7.021976 6.424185 8.241437 7.736892 8.559451 35 H 6.187002 4.660400 7.124841 5.840989 6.979136 36 H 7.660836 6.339983 8.715109 7.573946 8.679941 37 H 6.510590 5.574465 7.607195 6.818745 7.744326 38 H 6.873966 5.161479 7.720614 6.237200 7.446357 39 H 8.703656 6.880744 9.574877 7.945431 9.240760 40 H 11.149291 10.189567 12.374645 11.513550 12.544633 41 H 11.132860 9.363530 12.047625 10.425978 11.728992 42 H 9.277109 8.527576 10.405620 9.741089 10.619140 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750285 8.194510 10.476592 9.039978 10.153742 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319188 3.301866 0.000000 34 H 9.922294 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287976 4.726967 0.000000 36 H 9.954862 2.501473 4.742706 4.520644 1.775697 37 H 9.050284 2.484130 4.905698 4.855743 1.774315 38 H 8.611355 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308759 4.507652 4.621861 3.489771 40 H 13.894247 4.521066 6.126064 4.663046 6.454476 41 H 12.859138 5.806980 6.570257 6.160508 5.525870 42 H 11.902092 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172553 4.590393 5.260760 5.933796 44 H 11.144894 6.857484 4.779711 5.184143 7.047405 45 H 4.583157 6.842917 5.942482 7.045520 6.646685 46 H 4.597876 5.562339 4.407815 5.911562 3.817263 47 H 2.673531 8.957459 7.718434 9.087708 8.140898 48 H 2.673378 8.041149 6.631956 8.262812 6.066135 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963713 6.182555 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195779 7.015667 4.496994 5.225837 4.232029 43 H 6.849299 5.675189 6.556664 8.260942 9.374992 44 H 7.091290 8.242619 3.648785 4.462436 6.722091 45 H 7.969819 6.712242 7.409269 9.222955 11.206605 46 H 5.513233 4.975151 4.239856 5.852978 9.414991 47 H 9.700042 8.515754 8.756411 10.637370 13.289671 48 H 7.821460 7.238504 6.321567 7.909403 11.838711 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411251 4.166685 9.274842 0.000000 45 H 11.589523 9.336318 2.281884 10.236927 0.000000 46 H 8.334113 7.931703 4.777183 7.398173 4.298749 47 H 13.104851 11.244264 4.716770 11.428435 2.459644 48 H 10.351439 10.132053 6.331951 8.992316 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054343400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511694569 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3218 500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001192 -0.000001691 -0.000001416 2 9 0.000000803 -0.000001156 0.000000984 3 9 -0.000000645 0.000000896 0.000002590 4 8 -0.000000551 0.000000743 0.000000508 5 7 0.000000331 -0.000000540 0.000002276 6 7 0.000000139 -0.000000148 -0.000001383 7 7 -0.000000158 0.000000203 0.000002563 8 7 0.000000290 -0.000000414 0.000003928 9 7 -0.000000742 0.000001169 -0.000003277 10 6 0.000000004 0.000000021 0.000000599 11 6 0.000000156 -0.000000178 -0.000000574 12 6 0.000000482 -0.000000691 0.000001157 13 6 -0.000000182 0.000000280 0.000001072 14 6 -0.000000363 0.000000544 -0.000001251 15 6 0.000000414 -0.000000622 -0.000001041 16 6 0.000000204 -0.000000346 0.000001331 17 6 -0.000000809 0.000001099 0.000001419 18 6 0.000000463 -0.000000712 -0.000001800 19 6 0.000000089 -0.000000144 0.000001786 20 6 -0.000000956 0.000001321 0.000001942 21 6 0.000000614 -0.000000895 0.000003079 22 6 0.000001105 -0.000001547 -0.000001805 23 6 -0.000000501 0.000000706 0.000002070 24 6 0.000000254 -0.000000301 -0.000002117 25 6 -0.000000213 0.000000213 0.000003621 26 6 0.000000622 -0.000000771 -0.000002694 27 6 -0.000000355 0.000000564 -0.000001880 28 6 0.000000311 -0.000000371 -0.000003081 29 6 -0.000000528 0.000000922 -0.000002072 30 6 -0.000000232 0.000000480 -0.000002750 31 6 -0.000000761 0.000000768 -0.000002918 32 1 0.000000500 -0.000000708 -0.000000570 33 1 0.000000540 -0.000000782 0.000000860 34 1 0.000000908 -0.000001316 0.000001064 35 1 -0.000000726 0.000001041 -0.000001276 36 1 -0.000000577 0.000000828 -0.000000878 37 1 -0.000000230 0.000000350 -0.000002026 38 1 -0.000000569 0.000000800 0.000001270 39 1 -0.000001116 0.000001580 0.000001291 40 1 0.000000431 -0.000000635 0.000001915 41 1 -0.000001408 0.000001973 0.000002194 42 1 0.000000994 -0.000001455 0.000003000 43 1 0.000001486 -0.000002068 -0.000002145 44 1 -0.000000532 0.000000713 0.000004100 45 1 0.000001016 -0.000001438 -0.000002941 46 1 -0.000000632 0.000000902 -0.000001378 47 1 0.000000542 -0.000000769 -0.000003457 48 1 -0.000001107 0.000001580 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000022 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 2.41D-11 DEPred=-5.51D-12 R=-4.37D+00 Trust test=-4.37D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00256 0.00334 0.00370 0.00627 Eigenvalues --- 0.00680 0.01015 0.01239 0.01477 0.01541 Eigenvalues --- 0.01827 0.01893 0.01928 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02166 0.02176 0.02179 Eigenvalues --- 0.02185 0.02197 0.02206 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02261 0.02274 0.02457 Eigenvalues --- 0.02504 0.02511 0.02795 0.03543 0.04037 Eigenvalues --- 0.04902 0.05078 0.05359 0.05626 0.05656 Eigenvalues --- 0.05682 0.05910 0.06278 0.06687 0.06864 Eigenvalues --- 0.07851 0.08478 0.08509 0.09189 0.12518 Eigenvalues --- 0.13884 0.14715 0.15547 0.15963 0.15996 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16026 Eigenvalues --- 0.16067 0.16112 0.16192 0.16367 0.17184 Eigenvalues --- 0.17743 0.20282 0.20858 0.21823 0.21974 Eigenvalues --- 0.22534 0.22781 0.23081 0.23913 0.24173 Eigenvalues --- 0.24449 0.24703 0.24938 0.25011 0.25158 Eigenvalues --- 0.25357 0.25665 0.25869 0.26520 0.27354 Eigenvalues --- 0.28214 0.28752 0.30758 0.31684 0.32149 Eigenvalues --- 0.32805 0.33742 0.34250 0.34442 0.34453 Eigenvalues --- 0.34553 0.34603 0.34887 0.35073 0.35338 Eigenvalues --- 0.35365 0.35414 0.35476 0.35548 0.35558 Eigenvalues --- 0.35577 0.35904 0.36041 0.36132 0.36512 Eigenvalues --- 0.37020 0.41183 0.41977 0.42341 0.42761 Eigenvalues --- 0.43357 0.44710 0.45003 0.45748 0.46124 Eigenvalues --- 0.46557 0.46658 0.47179 0.47448 0.47680 Eigenvalues --- 0.48362 0.49478 0.49747 0.49985 0.52447 Eigenvalues --- 0.52856 0.53793 0.55224 0.56419 0.60930 Eigenvalues --- 0.63299 0.66877 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.24166963D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38380739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003368 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 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1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 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2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.518435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634620 2.626969 2 9 0 -3.562396 -1.014981 1.752429 3 9 0 -6.953970 -0.905605 -1.479303 4 8 0 -0.769888 0.274405 -1.204648 5 7 0 -2.137332 1.986086 0.763329 6 7 0 1.555953 -1.069002 0.257764 7 7 0 -1.854306 2.696411 -0.350240 8 7 0 -3.725075 3.486010 0.631356 9 7 0 8.612464 0.930605 -1.744873 10 6 0 -1.497531 -0.216584 -0.102437 11 6 0 -0.873336 -1.583196 0.304560 12 6 0 -1.380398 0.793584 1.067034 13 6 0 -2.971692 -0.418615 -0.466268 14 6 0 -0.802357 -2.536719 -0.889494 15 6 0 0.488936 -1.406945 0.914056 16 6 0 -3.934269 -0.801750 0.468440 17 6 0 -3.417889 -0.209617 -1.772297 18 6 0 2.655409 -0.964875 1.078218 19 6 0 -5.274558 -0.972003 0.160043 20 6 0 -4.752582 -0.369374 -2.133826 21 6 0 -3.259326 2.458874 1.324965 22 6 0 2.411234 -1.234821 2.402463 23 6 0 -5.660633 -0.748164 -1.155011 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835226 3.584357 -0.383878 26 6 0 5.139127 -0.645876 1.221772 27 6 0 3.981898 -0.108012 -0.832003 28 6 0 6.341862 -0.258916 0.652605 29 6 0 5.179285 0.280111 -1.412950 30 6 0 6.366923 0.207658 -0.670660 31 6 0 7.604536 0.605939 -1.262773 32 1 0 -1.531699 -2.009326 1.068492 33 1 0 -0.329668 1.063311 1.196380 34 1 0 -1.763201 0.383652 2.000256 35 1 0 -0.133377 -2.135638 -1.652285 36 1 0 -1.793947 -2.674875 -1.328515 37 1 0 -0.424962 -3.511930 -0.571086 38 1 0 -0.984556 1.224232 -1.279166 39 1 0 -2.686344 0.080415 -2.518312 40 1 0 -5.988809 -1.266193 0.920330 41 1 0 -5.089224 -0.205184 -3.151706 42 1 0 -3.685173 2.035983 2.223788 43 1 0 3.094480 -1.210528 3.240057 44 1 0 -2.900051 4.327741 -1.166300 45 1 0 5.137003 -1.019527 2.240722 46 1 0 3.056225 -0.054267 -1.394919 47 1 0 7.263716 -0.320202 1.221954 48 1 0 5.202733 0.641021 -2.436256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998379 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058255 4.819700 7 N 5.870447 4.594912 6.344751 2.787847 1.350815 8 N 7.094324 4.641356 5.845249 4.734813 2.188177 9 N 9.345411 12.815758 15.676609 9.420773 11.088878 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593849 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391459 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254452 9.944073 4.298831 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558643 21 C 5.883540 3.513153 5.730099 4.167512 1.340834 22 C 1.712618 6.012914 10.143152 5.040689 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622821 11.078319 5.079522 6.601692 25 C 7.016891 5.123133 6.190619 3.986862 2.087489 26 C 4.703081 8.725499 12.393799 6.453749 7.751402 27 C 4.966720 8.026098 10.984004 4.781691 6.661478 28 C 6.077430 9.993777 13.481186 7.369586 8.772059 29 C 6.285472 9.386899 12.191234 5.952821 7.821727 30 C 6.759672 10.293570 13.391768 7.157071 8.805764 31 C 8.184271 11.679863 14.638365 8.381185 10.045590 32 H 2.797563 2.362249 6.091837 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292185 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960456 6.932777 2.532554 5.180698 36 H 4.822494 3.921081 5.457003 3.124467 5.120378 37 H 3.893415 4.634325 7.088422 3.854440 5.911095 38 H 5.145714 4.566170 6.341149 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972097 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779755 3.089601 5.748987 4.832828 2.128672 43 H 2.449533 6.823875 11.105704 6.074023 6.612440 44 H 7.958828 6.123917 6.627227 4.579149 3.128667 45 H 4.435732 8.713093 12.650818 6.959611 8.008267 46 H 4.892905 7.391544 10.046686 3.844915 5.982817 47 H 6.781245 10.861345 14.483856 8.413129 9.690665 48 H 7.109328 9.854690 12.291999 6.109293 8.119303 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984050 2.255388 0.000000 9 N 7.602850 10.705903 12.821522 0.000000 10 C 3.190631 2.945205 4.382876 10.306583 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570196 2.419505 3.596732 10.381854 1.549781 13 C 4.631068 3.311405 4.125344 11.732344 1.531776 14 C 3.005332 5.364983 6.865022 10.069403 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500759 4.151339 4.295951 12.857695 2.570216 17 C 5.440477 3.593332 4.419228 12.084298 2.544848 18 C 1.375787 5.981892 7.792344 6.859241 4.381871 19 C 6.831899 5.041405 4.743091 14.145600 3.860762 20 C 6.782831 4.580417 4.854482 13.433752 3.839953 21 C 6.063971 2.199277 1.324018 12.357140 3.507061 22 C 2.314894 6.420809 7.942125 7.768186 4.752870 23 C 7.360570 5.196237 4.986555 14.383585 4.326882 24 C 2.448881 6.707889 8.676385 5.391769 5.483907 25 C 6.430234 1.323550 1.353589 11.829806 4.039280 26 C 3.734632 7.908869 9.797711 4.832220 6.781080 27 C 2.827773 6.492931 8.628779 4.832619 5.528851 28 C 4.870017 8.770224 10.740956 3.509771 7.875784 29 C 4.211879 7.512607 9.682179 3.509991 6.822318 30 C 5.063326 8.595648 10.690709 2.592111 7.896360 31 C 6.457772 9.729978 11.842407 1.163507 9.212522 32 H 3.327925 4.925528 5.933018 10.929880 2.141533 33 H 2.997220 2.717272 4.209217 9.414367 2.165401 34 H 4.020356 3.298785 3.917584 11.044436 2.202766 35 H 2.764025 5.292033 7.051116 9.268233 2.818814 36 H 4.039423 5.459979 6.747359 11.021173 2.763028 37 H 3.252524 6.374582 7.829928 10.138489 3.497047 38 H 3.751701 1.945939 4.034374 9.612798 1.929712 39 H 5.198542 3.498036 4.753677 11.357116 2.708862 40 H 7.576365 5.866062 5.271758 15.004213 4.724331 41 H 7.518579 5.170315 5.458697 13.820472 4.711520 42 H 6.401218 3.227051 2.154068 12.969349 3.907833 43 H 3.358744 7.255679 8.681538 7.738354 5.766000 44 H 7.142042 2.102564 2.149592 12.017208 4.873372 45 H 4.093713 8.330647 10.071065 5.636206 7.081819 46 H 2.451910 5.724587 7.913620 5.653692 4.736408 47 H 5.836859 9.731910 11.644294 3.490803 8.861389 48 H 4.845712 7.640542 9.859511 3.491151 7.146729 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486599 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402277 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852880 5.828856 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924326 5.525289 6.981922 5.317984 3.577937 25 C 5.570149 3.465557 4.006145 6.469604 6.135779 26 C 6.153824 6.678337 8.287732 6.582854 4.722096 27 C 5.200119 5.759638 6.970125 5.365726 4.115427 28 C 7.343973 7.804666 9.381880 7.655477 5.970182 29 C 6.561705 7.031601 8.235463 6.632389 5.500954 30 C 7.521939 7.961399 9.361823 7.679719 6.298334 31 C 8.895120 9.283978 10.655549 8.982844 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075416 35 H 2.163787 4.186896 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906709 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623023 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978520 45 H 6.339608 6.865962 8.569704 6.883032 4.849192 46 H 4.546131 5.144287 6.109904 4.615916 3.708380 47 H 8.285432 8.716951 10.374168 8.627439 6.868294 48 H 7.026936 7.458815 8.474957 6.967899 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838642 4.145976 4.710842 22 C 6.647812 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880097 7.709289 1.467750 9.231644 9.085137 25 C 4.601334 4.081843 7.278757 5.196787 4.729752 26 C 9.105949 9.076193 2.508231 10.472748 10.449037 27 C 8.052212 7.459981 2.478453 9.349471 8.834828 28 C 10.292107 10.056606 3.777494 11.648705 11.439540 29 C 9.368400 8.618605 3.758438 10.645418 9.979152 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064293 5.695749 13.053174 12.426115 32 H 2.755112 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610843 5.446873 5.718831 34 H 2.909497 4.161984 4.710922 4.189727 5.156944 35 H 4.552309 3.809459 4.074759 5.574076 4.968765 36 H 3.364316 2.985234 5.339779 4.150931 3.836323 37 H 4.554220 4.615819 4.323931 5.523075 5.571903 38 H 3.982404 2.867092 4.857859 5.029800 4.179479 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346046 4.591607 7.107775 3.979091 5.090570 43 H 7.566523 8.278675 2.219612 8.920996 9.547907 44 H 5.482122 4.606844 7.994547 5.956908 5.141096 45 H 9.245344 9.484010 2.740933 10.617537 10.833432 46 H 7.273091 6.486964 2.665758 8.524206 7.850016 47 H 11.233635 11.093893 4.655401 12.600032 12.476181 48 H 9.695548 8.687896 4.628097 10.914038 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857925 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229561 7.998830 0.000000 26 C 8.954559 3.030228 11.058679 1.403573 9.168603 27 C 7.979770 3.768083 9.669153 1.403586 7.765795 28 C 10.001063 4.411828 12.147705 2.425106 10.003199 29 C 9.135280 4.951211 10.891635 2.425923 8.729801 30 C 10.085394 5.212706 12.075194 2.799659 9.806319 31 C 11.320479 6.617608 13.334539 4.228263 10.891834 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628405 3.889821 34 H 2.645932 4.495234 5.140690 5.978543 4.132535 35 H 6.304373 4.871088 5.720396 4.863598 6.451913 36 H 5.961851 5.803232 4.323607 6.375081 6.415184 37 H 6.875982 4.698002 5.949086 5.370874 7.496779 38 H 3.671569 5.579670 5.076560 5.535315 3.129969 39 H 4.555892 7.206189 3.375134 7.309504 4.105554 40 H 4.635723 8.529855 2.164046 9.964684 5.930757 41 H 5.521441 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920713 4.803145 8.245149 3.149570 43 H 7.583069 1.081193 9.807263 2.945889 8.443058 44 H 3.134987 8.478674 5.778041 8.577850 1.081206 45 H 9.134343 2.739037 11.322261 2.164496 9.572915 46 H 7.321191 4.028626 8.747724 2.148060 6.997927 47 H 10.884314 5.077077 13.148077 3.409861 10.945909 48 H 9.437045 5.892745 11.026520 3.411013 8.802515 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076501 7.512415 8.386173 33 H 5.729719 4.906723 6.822997 6.145777 7.004450 34 H 7.021972 6.424140 8.241426 7.736847 8.559421 35 H 6.186993 4.660431 7.124838 5.841018 6.979149 36 H 7.660830 6.340008 8.715107 7.573971 8.679953 37 H 6.510583 5.574509 7.607196 6.818790 7.744350 38 H 6.873971 5.161442 7.720613 6.237162 7.446338 39 H 8.703660 6.880740 9.574881 7.945427 9.240760 40 H 11.149287 10.189555 12.374640 11.513538 12.544624 41 H 11.132864 9.363530 12.047630 10.425980 11.728995 42 H 9.277105 8.527517 10.405605 9.741025 10.619098 43 H 2.927949 4.311000 4.259808 5.312145 5.292811 44 H 9.750289 8.194442 10.476583 9.039901 10.153696 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319148 3.301868 0.000000 34 H 9.922261 2.578394 1.778530 0.000000 35 H 8.218470 3.061681 4.287971 4.726965 0.000000 36 H 9.954876 2.501474 4.742704 4.520646 1.775697 37 H 9.050310 2.484130 4.905695 4.855743 1.774315 38 H 8.611332 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308756 4.507653 4.621861 3.489775 40 H 13.894237 4.521064 6.126064 4.663045 6.454484 41 H 12.859141 5.806976 6.570258 6.160508 5.525878 42 H 11.902044 4.726170 3.641575 2.544434 6.711305 43 H 6.626887 5.172553 4.590397 5.260758 5.933793 44 H 11.144840 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842910 5.942504 7.045534 6.646661 46 H 4.597876 5.562347 4.407730 5.911502 3.817316 47 H 2.673530 8.957456 7.718436 9.087706 8.140887 48 H 2.673378 8.041155 6.631880 8.262754 6.066178 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395805 0.000000 40 H 4.963723 6.182559 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732646 2.501317 4.303077 42 H 6.195787 7.015670 4.496994 5.225841 4.232033 43 H 6.849297 5.675185 6.556673 8.260948 9.374986 44 H 7.091291 8.242620 3.648784 4.462442 6.722094 45 H 7.969799 6.712212 7.409288 9.222962 11.206603 46 H 5.513272 4.975219 4.239796 5.852969 9.414976 47 H 9.700033 8.515744 8.756419 10.637376 13.289668 48 H 7.821496 7.238564 6.321513 7.909396 11.838696 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411259 4.166686 9.274847 0.000000 45 H 11.589527 9.336339 2.281897 10.236958 0.000000 46 H 8.334111 7.931623 4.777175 7.398073 4.298749 47 H 13.104856 11.244263 4.716773 11.428442 2.459645 48 H 10.351440 10.131969 6.331942 8.992207 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059747040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517098223 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3420 3130. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001207 -0.000001698 -0.000001301 2 9 0.000000811 -0.000001161 0.000001002 3 9 -0.000000594 0.000000900 0.000002595 4 8 -0.000000503 0.000000739 0.000000643 5 7 0.000000414 -0.000000530 0.000002238 6 7 0.000000115 -0.000000186 -0.000001340 7 7 -0.000000162 0.000000209 0.000002621 8 7 0.000000251 -0.000000488 0.000003993 9 7 -0.000000769 0.000001154 -0.000003272 10 6 -0.000000040 0.000000097 0.000000493 11 6 0.000000138 -0.000000260 -0.000000621 12 6 0.000000473 -0.000000681 0.000001177 13 6 -0.000000219 0.000000247 0.000001131 14 6 -0.000000387 0.000000550 -0.000001260 15 6 0.000000449 -0.000000576 -0.000001128 16 6 0.000000198 -0.000000328 0.000001216 17 6 -0.000000787 0.000001104 0.000001437 18 6 0.000000490 -0.000000690 -0.000001786 19 6 0.000000177 -0.000000151 0.000001858 20 6 -0.000000907 0.000001340 0.000001930 21 6 0.000000512 -0.000000819 0.000003042 22 6 0.000001110 -0.000001527 -0.000001887 23 6 -0.000000623 0.000000681 0.000002054 24 6 0.000000229 -0.000000319 -0.000002084 25 6 -0.000000163 0.000000211 0.000003586 26 6 0.000000565 -0.000000755 -0.000002666 27 6 -0.000000358 0.000000537 -0.000001925 28 6 0.000000304 -0.000000420 -0.000002913 29 6 -0.000000704 0.000000902 -0.000002147 30 6 -0.000000283 0.000000463 -0.000002741 31 6 -0.000000533 0.000000835 -0.000003002 32 1 0.000000523 -0.000000715 -0.000000583 33 1 0.000000543 -0.000000797 0.000000857 34 1 0.000000918 -0.000001294 0.000001066 35 1 -0.000000720 0.000001041 -0.000001282 36 1 -0.000000563 0.000000832 -0.000000863 37 1 -0.000000232 0.000000356 -0.000002025 38 1 -0.000000597 0.000000794 0.000001235 39 1 -0.000001134 0.000001586 0.000001290 40 1 0.000000413 -0.000000642 0.000001909 41 1 -0.000001420 0.000001979 0.000002180 42 1 0.000001020 -0.000001456 0.000002983 43 1 0.000001465 -0.000002090 -0.000002133 44 1 -0.000000540 0.000000714 0.000004115 45 1 0.000001035 -0.000001391 -0.000002956 46 1 -0.000000604 0.000000883 -0.000001369 47 1 0.000000569 -0.000000748 -0.000003442 48 1 -0.000001090 0.000001567 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004115 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= -3.41D-11 DEPred=-7.52D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00219 0.00354 0.00372 0.00639 Eigenvalues --- 0.00677 0.01021 0.01268 0.01470 0.01541 Eigenvalues --- 0.01828 0.01897 0.01928 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02222 0.02236 Eigenvalues --- 0.02245 0.02257 0.02262 0.02275 0.02459 Eigenvalues --- 0.02505 0.02511 0.02795 0.03532 0.04052 Eigenvalues --- 0.04900 0.05095 0.05379 0.05632 0.05657 Eigenvalues --- 0.05681 0.05906 0.06282 0.06696 0.06860 Eigenvalues --- 0.07855 0.08483 0.08522 0.09200 0.12602 Eigenvalues --- 0.14291 0.14770 0.15568 0.15969 0.15997 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16025 Eigenvalues --- 0.16070 0.16117 0.16216 0.16369 0.17181 Eigenvalues --- 0.17765 0.20275 0.20881 0.21832 0.21997 Eigenvalues --- 0.22561 0.22794 0.23176 0.23947 0.24181 Eigenvalues --- 0.24483 0.24714 0.24938 0.25009 0.25164 Eigenvalues --- 0.25361 0.25669 0.25898 0.26562 0.27355 Eigenvalues --- 0.28191 0.28751 0.30764 0.31737 0.32215 Eigenvalues --- 0.32852 0.33744 0.34261 0.34452 0.34463 Eigenvalues --- 0.34572 0.34631 0.34879 0.35167 0.35339 Eigenvalues --- 0.35365 0.35424 0.35478 0.35548 0.35560 Eigenvalues --- 0.35602 0.35905 0.36049 0.36161 0.36547 Eigenvalues --- 0.37043 0.41373 0.42212 0.42357 0.42691 Eigenvalues --- 0.43362 0.44770 0.45049 0.45767 0.46183 Eigenvalues --- 0.46568 0.46865 0.47285 0.47468 0.47750 Eigenvalues --- 0.48556 0.49561 0.49762 0.50124 0.52452 Eigenvalues --- 0.52895 0.53821 0.55425 0.56441 0.60976 Eigenvalues --- 0.63323 0.66951 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.81901874D-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: 0.39542 0.60458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001977 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 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0.00000 1.85775 A18 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 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0.00000 1.92673 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 0.00000 2.10850 A73 2.07365 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D61 1.06300 -0.00000 -0.00000 0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 -0.00000 0.00000 -0.00000 -1.02941 D63 1.87958 -0.00000 -0.00001 0.00000 -0.00001 1.87957 D64 -1.25059 -0.00000 -0.00001 0.00000 -0.00001 -1.25060 D65 -2.23746 -0.00000 -0.00001 0.00000 -0.00001 -2.23747 D66 0.91555 -0.00000 -0.00001 0.00000 -0.00001 0.91555 D67 -0.15483 -0.00000 -0.00001 0.00000 -0.00001 -0.15484 D68 2.99818 -0.00000 -0.00001 0.00000 -0.00001 2.99818 D69 -0.00709 -0.00000 0.00000 -0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 -0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 -0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D73 -3.12865 0.00000 -0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00250 D76 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 0.00000 -0.00000 0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96707 -0.00000 -0.00002 -0.00000 -0.00002 -2.96710 D90 0.17660 -0.00000 -0.00002 -0.00000 -0.00002 0.17657 D91 0.18922 -0.00000 -0.00003 -0.00000 -0.00003 0.18919 D92 -2.95029 -0.00000 -0.00003 -0.00000 -0.00003 -2.95032 D93 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.165439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634610 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953965 -0.905608 -1.479315 4 8 0 -0.769887 0.274417 -1.204640 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350224 8 7 0 -3.725090 3.486003 0.631372 9 7 0 8.612472 0.930579 -1.744884 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934269 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369368 -2.133830 21 6 0 -3.259339 2.458866 1.324977 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584358 -0.383860 26 6 0 5.139125 -0.645848 1.221780 27 6 0 3.981906 -0.108046 -0.832017 28 6 0 6.341862 -0.258894 0.652611 29 6 0 5.179295 0.280069 -1.412966 30 6 0 6.366929 0.207645 -0.670667 31 6 0 7.604543 0.605919 -1.262781 32 1 0 -1.531696 -2.009325 1.068488 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763207 0.383647 2.000262 35 1 0 -0.133373 -2.135623 -1.652290 36 1 0 -1.793943 -2.674865 -1.328521 37 1 0 -0.424955 -3.511920 -0.571096 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080429 -2.518310 40 1 0 -5.988809 -1.266205 0.920318 41 1 0 -5.089217 -0.205173 -3.151710 42 1 0 -3.685186 2.035969 2.223797 43 1 0 3.094479 -1.210520 3.240057 44 1 0 -2.900066 4.327746 -1.166279 45 1 0 5.136998 -1.019470 2.240741 46 1 0 3.056237 -0.054323 -1.394940 47 1 0 7.263712 -0.320158 1.221968 48 1 0 5.202747 0.640953 -2.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094317 4.641354 5.845244 4.734813 2.188177 9 N 9.345412 12.815766 15.676609 9.420778 11.088903 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513151 5.730096 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016884 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026108 10.984006 4.781701 6.661512 28 C 6.077430 9.993780 13.481186 7.369584 8.772062 29 C 6.285473 9.386910 12.191236 5.952831 7.821762 30 C 6.759673 10.293578 13.391769 7.157075 8.805784 31 C 8.184272 11.679871 14.638366 8.381190 10.045612 32 H 2.797564 2.362249 6.091838 3.311034 4.052557 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089599 5.748986 4.832827 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958821 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959604 8.008250 46 H 4.892906 7.391557 10.046689 3.844933 5.982867 47 H 6.781244 10.861347 14.483855 8.413125 9.690661 48 H 7.109330 9.854703 12.292001 6.109308 8.119351 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705929 12.821553 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381872 1.549781 13 C 4.631070 3.311403 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593331 4.419225 12.084299 2.544848 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743087 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357168 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707901 8.676399 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829837 4.039280 26 C 3.734634 7.908865 9.797709 4.832220 6.781079 27 C 2.827771 6.492968 8.628818 4.832619 5.528862 28 C 4.870018 8.770227 10.740961 3.509771 7.875784 29 C 4.211877 7.512645 9.682221 3.509991 6.822329 30 C 5.063325 8.595670 10.690734 2.592111 7.896366 31 C 6.457771 9.730003 11.842436 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997230 2.717273 4.209217 9.414389 2.165401 34 H 4.020364 3.298785 3.917583 11.044454 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459979 6.747356 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612811 1.929712 39 H 5.198541 3.498035 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271754 15.004218 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969376 3.907832 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017240 4.873372 45 H 4.093717 8.330629 10.071046 5.636205 7.081814 46 H 2.451905 5.724643 7.913675 5.653692 4.736424 47 H 5.836861 9.731904 11.644289 3.490803 8.861387 48 H 4.845709 7.640596 9.859568 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722098 27 C 5.200117 5.759665 6.970132 5.365710 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561703 7.031628 8.235470 6.632372 5.500953 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283995 10.655553 8.982836 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238007 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865950 8.569701 6.883045 4.849195 46 H 4.546126 5.144326 6.109915 4.615889 3.708377 47 H 8.285434 8.716948 10.374166 8.627445 6.868296 48 H 7.026932 7.458851 8.474967 6.967876 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838650 4.145974 4.710840 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601331 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413027 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591606 7.107782 3.979089 5.090569 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482119 4.606841 7.994552 5.956904 5.141092 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486970 2.665758 8.524214 7.850019 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695558 8.687902 4.628098 10.914046 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998843 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979806 3.768085 9.669157 1.403586 7.765834 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135318 4.951213 10.891638 2.425923 8.729843 30 C 10.085416 5.212707 12.075195 2.799659 9.806343 31 C 11.320505 6.617609 13.334540 4.228263 10.891862 32 H 4.797423 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628418 3.889822 34 H 2.645932 4.495236 5.140691 5.978553 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206187 3.375134 7.309503 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930753 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803143 8.245162 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478672 5.778037 8.577863 1.081206 45 H 9.134326 2.739035 11.322260 2.164496 9.572896 46 H 7.321241 4.028628 8.747729 2.148060 6.997985 47 H 10.884310 5.077076 13.148076 3.409861 10.945902 48 H 9.437096 5.892748 11.026524 3.411013 8.802574 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729717 4.906757 6.823001 6.145809 7.004469 34 H 7.021972 6.424165 8.241430 7.736872 8.559436 35 H 6.186999 4.660412 7.124840 5.841001 6.979141 36 H 7.660834 6.339993 8.715109 7.573956 8.679946 37 H 6.510589 5.574484 7.607197 6.818764 7.744338 38 H 6.873967 5.161464 7.720613 6.237184 7.446348 39 H 8.703657 6.880742 9.574879 7.945429 9.240760 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277104 8.527550 10.405610 9.741060 10.619120 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750285 8.194482 10.476586 9.039945 10.153721 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319168 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663046 6.454481 41 H 12.859139 5.806978 6.570258 6.160509 5.525874 42 H 11.902069 4.726168 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144869 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842914 5.942489 7.045523 6.646676 46 H 4.597876 5.562342 4.407779 5.911536 3.817284 47 H 2.673530 8.957458 7.718432 9.087704 8.140894 48 H 2.673378 8.041151 6.631923 8.262786 6.066152 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670168 2.395804 0.000000 40 H 4.963719 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225840 4.232031 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091290 8.242619 3.648785 4.462439 6.722091 45 H 7.969812 6.712232 7.409276 9.222958 11.206604 46 H 5.513248 4.975179 4.239832 5.852975 9.414985 47 H 9.700039 8.515752 8.756413 10.637372 13.289669 48 H 7.821474 7.238529 6.321544 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336323 2.281888 10.236938 0.000000 46 H 8.334113 7.931669 4.777180 7.398132 4.298749 47 H 13.104853 11.244260 4.716771 11.428435 2.459644 48 H 10.351440 10.132016 6.331947 8.992270 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056975368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514326552 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2454 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001195 -0.000001691 -0.000001392 2 9 0.000000810 -0.000001157 0.000000982 3 9 -0.000000626 0.000000898 0.000002590 4 8 -0.000000536 0.000000764 0.000000551 5 7 0.000000474 -0.000000493 0.000002104 6 7 0.000000137 -0.000000172 -0.000001335 7 7 -0.000000263 0.000000215 0.000002661 8 7 0.000000218 -0.000000326 0.000003875 9 7 -0.000000799 0.000001149 -0.000003249 10 6 -0.000000002 0.000000064 0.000000574 11 6 0.000000203 -0.000000222 -0.000000577 12 6 0.000000476 -0.000000689 0.000001168 13 6 -0.000000147 0.000000272 0.000001099 14 6 -0.000000380 0.000000548 -0.000001225 15 6 0.000000370 -0.000000611 -0.000001079 16 6 0.000000199 -0.000000359 0.000001367 17 6 -0.000000839 0.000001109 0.000001356 18 6 0.000000590 -0.000000678 -0.000001750 19 6 0.000000047 -0.000000142 0.000001741 20 6 -0.000000976 0.000001315 0.000001963 21 6 0.000000583 -0.000000929 0.000003130 22 6 0.000001109 -0.000001527 -0.000001912 23 6 -0.000000484 0.000000703 0.000002077 24 6 0.000000189 -0.000000316 -0.000002127 25 6 -0.000000081 0.000000123 0.000003607 26 6 0.000000505 -0.000000779 -0.000002720 27 6 -0.000000373 0.000000525 -0.000001778 28 6 0.000000305 -0.000000444 -0.000002894 29 6 -0.000000754 0.000000926 -0.000002175 30 6 -0.000000349 0.000000431 -0.000002674 31 6 -0.000000376 0.000000894 -0.000003101 32 1 0.000000497 -0.000000707 -0.000000573 33 1 0.000000530 -0.000000791 0.000000855 34 1 0.000000903 -0.000001314 0.000001081 35 1 -0.000000719 0.000001047 -0.000001288 36 1 -0.000000584 0.000000825 -0.000000883 37 1 -0.000000229 0.000000349 -0.000002033 38 1 -0.000000576 0.000000793 0.000001257 39 1 -0.000001117 0.000001583 0.000001293 40 1 0.000000438 -0.000000636 0.000001922 41 1 -0.000001399 0.000001974 0.000002203 42 1 0.000000971 -0.000001480 0.000003047 43 1 0.000001474 -0.000002075 -0.000002145 44 1 -0.000000553 0.000000719 0.000004119 45 1 0.000001037 -0.000001430 -0.000002947 46 1 -0.000000604 0.000000909 -0.000001386 47 1 0.000000586 -0.000000764 -0.000003454 48 1 -0.000001079 0.000001596 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004119 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000028 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= 2.96D-11 DEPred=-1.17D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00256 0.00330 0.00369 0.00627 Eigenvalues --- 0.00679 0.01017 0.01243 0.01481 0.01542 Eigenvalues --- 0.01827 0.01896 0.01927 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02206 0.02222 0.02234 Eigenvalues --- 0.02245 0.02257 0.02261 0.02275 0.02459 Eigenvalues --- 0.02505 0.02511 0.02795 0.03550 0.04033 Eigenvalues --- 0.04900 0.05063 0.05361 0.05625 0.05656 Eigenvalues --- 0.05682 0.05915 0.06281 0.06686 0.06873 Eigenvalues --- 0.07851 0.08485 0.08512 0.09192 0.12503 Eigenvalues --- 0.13836 0.14737 0.15541 0.15964 0.15996 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16026 Eigenvalues --- 0.16062 0.16110 0.16189 0.16371 0.17189 Eigenvalues --- 0.17741 0.20276 0.20890 0.21800 0.21976 Eigenvalues --- 0.22533 0.22788 0.23045 0.23897 0.24180 Eigenvalues --- 0.24446 0.24704 0.24938 0.25012 0.25156 Eigenvalues --- 0.25365 0.25654 0.25872 0.26499 0.27343 Eigenvalues --- 0.28216 0.28753 0.30762 0.31700 0.32143 Eigenvalues --- 0.32823 0.33731 0.34249 0.34436 0.34453 Eigenvalues --- 0.34546 0.34596 0.34888 0.35063 0.35339 Eigenvalues --- 0.35364 0.35415 0.35474 0.35547 0.35554 Eigenvalues --- 0.35573 0.35904 0.36041 0.36124 0.36530 Eigenvalues --- 0.36996 0.41231 0.42081 0.42304 0.42504 Eigenvalues --- 0.43363 0.44730 0.44994 0.45734 0.46155 Eigenvalues --- 0.46559 0.46674 0.47151 0.47447 0.47678 Eigenvalues --- 0.48386 0.49480 0.49750 0.49964 0.52478 Eigenvalues --- 0.52757 0.53784 0.55187 0.56423 0.60917 Eigenvalues --- 0.63263 0.66853 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.64246475D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52348897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 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A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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-0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.036214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634617 2.626971 2 9 0 -3.562396 -1.014980 1.752430 3 9 0 -6.953969 -0.905609 -1.479304 4 8 0 -0.769887 0.274405 -1.204647 5 7 0 -2.137333 1.986087 0.763327 6 7 0 1.555953 -1.069001 0.257765 7 7 0 -1.854307 2.696411 -0.350241 8 7 0 -3.725078 3.486009 0.631351 9 7 0 8.612465 0.930604 -1.744874 10 6 0 -1.497531 -0.216583 -0.102436 11 6 0 -0.873336 -1.583195 0.304562 12 6 0 -1.380399 0.793586 1.067034 13 6 0 -2.971692 -0.418615 -0.466268 14 6 0 -0.802357 -2.536719 -0.889491 15 6 0 0.488936 -1.406943 0.914058 16 6 0 -3.934269 -0.801750 0.468440 17 6 0 -3.417888 -0.209619 -1.772297 18 6 0 2.655409 -0.964874 1.078219 19 6 0 -5.274558 -0.972004 0.160042 20 6 0 -4.752581 -0.369377 -2.133826 21 6 0 -3.259329 2.458874 1.324962 22 6 0 2.411235 -1.234819 2.402463 23 6 0 -5.660632 -0.748167 -1.155012 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835228 3.584356 -0.383882 26 6 0 5.139129 -0.645886 1.221768 27 6 0 3.981896 -0.108002 -0.832000 28 6 0 6.341864 -0.258927 0.652601 29 6 0 5.179284 0.280120 -1.412947 30 6 0 6.366924 0.207657 -0.670661 31 6 0 7.604536 0.605938 -1.262774 32 1 0 -1.531699 -2.009324 1.068494 33 1 0 -0.329670 1.063313 1.196381 34 1 0 -1.763203 0.383654 2.000256 35 1 0 -0.133377 -2.135638 -1.652283 36 1 0 -1.793947 -2.674875 -1.328512 37 1 0 -0.424961 -3.511929 -0.571083 38 1 0 -0.984556 1.224233 -1.279166 39 1 0 -2.686343 0.080414 -2.518311 40 1 0 -5.988808 -1.266194 0.920330 41 1 0 -5.089222 -0.205188 -3.151706 42 1 0 -3.685177 2.035983 2.223784 43 1 0 3.094481 -1.210525 3.240057 44 1 0 -2.900052 4.327740 -1.166304 45 1 0 5.137006 -1.019546 2.240715 46 1 0 3.056223 -0.054250 -1.394912 47 1 0 7.263720 -0.320221 1.221947 48 1 0 5.202730 0.641038 -2.436250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998380 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686937 3.058255 4.819701 7 N 5.870447 4.594913 6.344753 2.787847 1.350815 8 N 7.094325 4.641356 5.845247 4.734812 2.188177 9 N 9.345411 12.815759 15.676609 9.420773 11.088881 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593850 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883542 3.513153 5.730097 4.167511 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809516 23 C 7.505221 3.595414 1.342636 4.996750 4.854875 24 C 3.975862 7.622822 11.078319 5.079522 6.601694 25 C 7.016891 5.123133 6.190619 3.986861 2.087489 26 C 4.703081 8.725501 12.393799 6.453751 7.751409 27 C 4.966720 8.026097 10.984003 4.781689 6.661475 28 C 6.077430 9.993779 13.481187 7.369588 8.772065 29 C 6.285471 9.386898 12.191233 5.952819 7.821724 30 C 6.759672 10.293571 13.391768 7.157071 8.805766 31 C 8.184271 11.679864 14.638365 8.381185 10.045592 32 H 2.797564 2.362249 6.091836 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292186 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960455 6.932775 2.532554 5.180697 36 H 4.822494 3.921080 5.457001 3.124467 5.120378 37 H 3.893415 4.634324 7.088421 3.854440 5.911095 38 H 5.145714 4.566170 6.341149 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779757 3.089600 5.748985 4.832827 2.128672 43 H 2.449533 6.823876 11.105705 6.074023 6.612442 44 H 7.958829 6.123918 6.627228 4.579148 3.128667 45 H 4.435732 8.713096 12.650818 6.959614 8.008278 46 H 4.892904 7.391541 10.046684 3.844910 5.982808 47 H 6.781245 10.861348 14.483857 8.413131 9.690675 48 H 7.109328 9.854688 12.291997 6.109290 8.119297 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602851 10.705904 12.821525 0.000000 10 C 3.190632 2.945205 4.382876 10.306584 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570198 2.419505 3.596732 10.381856 1.549781 13 C 4.631068 3.311405 4.125343 11.732345 1.531776 14 C 3.005332 5.364983 6.865021 10.069403 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500759 4.151339 4.295950 12.857696 2.570216 17 C 5.440477 3.593333 4.419226 12.084298 2.544849 18 C 1.375787 5.981893 7.792347 6.859242 4.381872 19 C 6.831899 5.041406 4.743090 14.145601 3.860762 20 C 6.782830 4.580418 4.854480 13.433751 3.839953 21 C 6.063972 2.199277 1.324018 12.357144 3.507060 22 C 2.314894 6.420810 7.942128 7.768186 4.752871 23 C 7.360570 5.196238 4.986553 14.383585 4.326882 24 C 2.448881 6.707890 8.676388 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829808 4.039280 26 C 3.734632 7.908875 9.797720 4.832220 6.781082 27 C 2.827774 6.492926 8.628775 4.832619 5.528850 28 C 4.870016 8.770230 10.740965 3.509772 7.875786 29 C 4.211879 7.512603 9.682176 3.509991 6.822317 30 C 5.063326 8.595650 10.690712 2.592111 7.896361 31 C 6.457772 9.729980 11.842410 1.163507 9.212522 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997222 2.717272 4.209217 9.414370 2.165401 34 H 4.020358 3.298785 3.917584 11.044439 2.202767 35 H 2.764025 5.292033 7.051115 9.268233 2.818814 36 H 4.039423 5.459980 6.747357 11.021173 2.763028 37 H 3.252524 6.374582 7.829927 10.138489 3.497047 38 H 3.751702 1.945938 4.034373 9.612799 1.929712 39 H 5.198541 3.498036 4.753675 11.357116 2.708862 40 H 7.576365 5.866064 5.271758 15.004213 4.724331 41 H 7.518579 5.170316 5.458695 13.820471 4.711520 42 H 6.401219 3.227051 2.154068 12.969353 3.907832 43 H 3.358744 7.255680 8.681541 7.738354 5.766000 44 H 7.142042 2.102564 2.149592 12.017209 4.873372 45 H 4.093712 8.330657 10.071078 5.636206 7.081822 46 H 2.451912 5.724576 7.913610 5.653692 4.736404 47 H 5.836858 9.731919 11.644306 3.490803 8.861391 48 H 4.845713 7.640534 9.859503 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402279 5.860725 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525291 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006144 6.469603 6.135779 26 C 6.153824 6.678343 8.287733 6.582850 4.722096 27 C 5.200120 5.759636 6.970124 5.365729 4.115427 28 C 7.343972 7.804671 9.381881 7.655474 5.970182 29 C 6.561705 7.031600 8.235462 6.632391 5.500954 30 C 7.521939 7.961401 9.361823 7.679718 6.298334 31 C 8.895120 9.283980 10.655549 8.982844 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186896 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862451 3.710862 6.238008 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798237 7.183157 6.978520 45 H 6.339606 6.865970 8.569706 6.883026 4.849191 46 H 4.546132 5.144281 6.109901 4.615922 3.708381 47 H 8.285431 8.716958 10.374170 8.627435 6.868294 48 H 7.026937 7.458811 8.474955 6.967903 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838645 4.145975 4.710840 22 C 6.647813 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601334 4.081842 7.278758 5.196788 4.729752 26 C 9.105951 9.076194 2.508230 10.472749 10.449038 27 C 8.052211 7.459980 2.478453 9.349470 8.834827 28 C 10.292108 10.056606 3.777494 11.648706 11.439540 29 C 9.368399 8.618604 3.758438 10.645417 9.979150 30 C 10.413022 9.855469 4.267171 11.730548 11.230191 31 C 11.752563 11.064293 5.695749 13.053175 12.426114 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610845 5.446874 5.718831 34 H 2.909497 4.161985 4.710925 4.189727 5.156944 35 H 4.552308 3.809458 4.074758 5.574075 4.968763 36 H 3.364314 2.985234 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982404 2.867092 4.857859 5.029800 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591605 7.107778 3.979089 5.090567 43 H 7.566524 8.278675 2.219611 8.920997 9.547907 44 H 5.482123 4.606844 7.994548 5.956909 5.141096 45 H 9.245346 9.484011 2.740932 10.617538 10.833433 46 H 7.273089 6.486962 2.665758 8.524204 7.850014 47 H 11.233637 11.093894 4.655401 12.600034 12.476182 48 H 9.695547 8.687895 4.628097 10.914037 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857928 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229561 7.998831 0.000000 26 C 8.954568 3.030228 11.058679 1.403573 9.168611 27 C 7.979767 3.768082 9.669152 1.403586 7.765790 28 C 10.001071 4.411828 12.147705 2.425106 10.003206 29 C 9.135278 4.951210 10.891634 2.425922 8.729796 30 C 10.085397 5.212706 12.075194 2.799659 9.806321 31 C 11.320483 6.617607 13.334539 4.228263 10.891836 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774732 6.101612 4.628407 3.889821 34 H 2.645932 4.495237 5.140690 5.978546 4.132535 35 H 6.304372 4.871088 5.720394 4.863598 6.451912 36 H 5.961850 5.803232 4.323605 6.375081 6.415183 37 H 6.875981 4.698002 5.949084 5.370872 7.496779 38 H 3.671568 5.579671 5.076561 5.535315 3.129968 39 H 4.555890 7.206189 3.375134 7.309504 4.105553 40 H 4.635722 8.529856 2.164046 9.964685 5.930757 41 H 5.521439 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920717 4.803142 8.245152 3.149570 43 H 7.583072 1.081193 9.807263 2.945889 8.443060 44 H 3.134987 8.478675 5.778042 8.577851 1.081206 45 H 9.134356 2.739039 11.322262 2.164496 9.572927 46 H 7.321182 4.028624 8.747722 2.148060 6.997916 47 H 10.884325 5.077077 13.148078 3.409861 10.945919 48 H 9.437038 5.892744 11.026519 3.411013 8.802505 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810462 6.134055 8.076500 7.512416 8.386173 33 H 5.729726 4.906721 6.823004 6.145775 7.004452 34 H 7.021978 6.424139 8.241431 7.736846 8.559423 35 H 6.186990 4.660434 7.124835 5.841021 6.979149 36 H 7.660827 6.340010 8.715104 7.573973 8.679952 37 H 6.510577 5.574513 7.607191 6.818793 7.744349 38 H 6.873975 5.161439 7.720616 6.237160 7.446338 39 H 8.703661 6.880738 9.574882 7.945426 9.240759 40 H 11.149288 10.189554 12.374642 11.513537 12.544624 41 H 11.132864 9.363529 12.047630 10.425978 11.728994 42 H 9.277114 8.527515 10.405614 9.741023 10.619102 43 H 2.927950 4.310998 4.259808 5.312143 5.292810 44 H 9.750296 8.194436 10.476590 9.039896 10.153698 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319150 3.301868 0.000000 34 H 9.922263 2.578395 1.778530 0.000000 35 H 8.218470 3.061681 4.287972 4.726966 0.000000 36 H 9.954876 2.501473 4.742704 4.520646 1.775697 37 H 9.050310 2.484130 4.905696 4.855743 1.774315 38 H 8.611333 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489774 40 H 13.894238 4.521064 6.126064 4.663045 6.454483 41 H 12.859141 5.806976 6.570259 6.160508 5.525877 42 H 11.902048 4.726169 3.641576 2.544434 6.711304 43 H 6.626887 5.172553 4.590398 5.260760 5.933792 44 H 11.144841 6.857485 4.779710 5.184144 7.047405 45 H 4.583158 6.842908 5.942515 7.045543 6.646656 46 H 4.597876 5.562348 4.407722 5.911496 3.817324 47 H 2.673531 8.957455 7.718444 9.087713 8.140883 48 H 2.673378 8.041156 6.631876 8.262751 6.066183 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395805 0.000000 40 H 4.963721 6.182558 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732646 2.501317 4.303076 42 H 6.195784 7.015670 4.496994 5.225839 4.232031 43 H 6.849297 5.675185 6.556673 8.260947 9.374987 44 H 7.091291 8.242619 3.648783 4.462441 6.722095 45 H 7.969794 6.712203 7.409293 9.222962 11.206605 46 H 5.513278 4.975227 4.239789 5.852967 9.414975 47 H 9.700029 8.515737 8.756423 10.637377 13.289670 48 H 7.821500 7.238570 6.321509 7.909394 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411259 4.166686 9.274849 0.000000 45 H 11.589527 9.336352 2.281900 10.236970 0.000000 46 H 8.334110 7.931615 4.777173 7.398061 4.298749 47 H 13.104856 11.244275 4.716775 11.428453 2.459645 48 H 10.351438 10.131964 6.331940 8.992197 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059321178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516672297 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3148 2916. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001702 -0.000001286 2 9 0.000000797 -0.000001157 0.000000981 3 9 -0.000000648 0.000000893 0.000002580 4 8 -0.000000509 0.000000719 0.000000622 5 7 0.000000265 -0.000000533 0.000002392 6 7 0.000000111 -0.000000162 -0.000001360 7 7 -0.000000064 0.000000171 0.000002543 8 7 0.000000327 -0.000000598 0.000004051 9 7 -0.000000801 0.000001146 -0.000003256 10 6 -0.000000077 0.000000042 0.000000497 11 6 0.000000086 -0.000000205 -0.000000633 12 6 0.000000504 -0.000000713 0.000001165 13 6 -0.000000276 0.000000256 0.000001102 14 6 -0.000000382 0.000000539 -0.000001269 15 6 0.000000526 -0.000000582 -0.000001127 16 6 0.000000236 -0.000000314 0.000001177 17 6 -0.000000723 0.000001095 0.000001526 18 6 0.000000385 -0.000000721 -0.000001835 19 6 0.000000203 -0.000000153 0.000001886 20 6 -0.000000899 0.000001348 0.000001901 21 6 0.000000540 -0.000000793 0.000002999 22 6 0.000001101 -0.000001546 -0.000001816 23 6 -0.000000601 0.000000684 0.000002086 24 6 0.000000284 -0.000000307 -0.000002076 25 6 -0.000000285 0.000000317 0.000003600 26 6 0.000000617 -0.000000752 -0.000002675 27 6 -0.000000346 0.000000561 -0.000001958 28 6 0.000000289 -0.000000392 -0.000002984 29 6 -0.000000601 0.000000899 -0.000002112 30 6 -0.000000295 0.000000463 -0.000002744 31 6 -0.000000597 0.000000815 -0.000002976 32 1 0.000000528 -0.000000712 -0.000000576 33 1 0.000000558 -0.000000782 0.000000865 34 1 0.000000912 -0.000001291 0.000001052 35 1 -0.000000723 0.000001040 -0.000001274 36 1 -0.000000553 0.000000832 -0.000000860 37 1 -0.000000230 0.000000357 -0.000002025 38 1 -0.000000591 0.000000808 0.000001236 39 1 -0.000001138 0.000001585 0.000001290 40 1 0.000000412 -0.000000642 0.000001907 41 1 -0.000001428 0.000001981 0.000002164 42 1 0.000001053 -0.000001424 0.000002920 43 1 0.000001471 -0.000002082 -0.000002125 44 1 -0.000000526 0.000000713 0.000004102 45 1 0.000001027 -0.000001391 -0.000002945 46 1 -0.000000614 0.000000876 -0.000001377 47 1 0.000000558 -0.000000744 -0.000003442 48 1 -0.000001095 0.000001558 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004102 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000035 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 2.32D-11 DEPred=-5.04D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00221 0.00353 0.00369 0.00638 Eigenvalues --- 0.00676 0.01020 0.01266 0.01471 0.01542 Eigenvalues --- 0.01828 0.01897 0.01927 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02206 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02263 0.02276 0.02455 Eigenvalues --- 0.02505 0.02511 0.02796 0.03536 0.04050 Eigenvalues --- 0.04901 0.05085 0.05383 0.05632 0.05657 Eigenvalues --- 0.05681 0.05907 0.06283 0.06696 0.06868 Eigenvalues --- 0.07853 0.08481 0.08528 0.09203 0.12571 Eigenvalues --- 0.14242 0.14775 0.15534 0.15970 0.15997 Eigenvalues --- 0.16000 0.16007 0.16009 0.16012 0.16026 Eigenvalues --- 0.16061 0.16114 0.16211 0.16365 0.17178 Eigenvalues --- 0.17775 0.20273 0.20896 0.21800 0.21991 Eigenvalues --- 0.22557 0.22795 0.23164 0.23926 0.24186 Eigenvalues --- 0.24466 0.24719 0.24940 0.25010 0.25172 Eigenvalues --- 0.25368 0.25665 0.25908 0.26579 0.27364 Eigenvalues --- 0.28190 0.28730 0.30772 0.31768 0.32218 Eigenvalues --- 0.32852 0.33739 0.34255 0.34452 0.34462 Eigenvalues --- 0.34568 0.34627 0.34879 0.35150 0.35340 Eigenvalues --- 0.35365 0.35428 0.35480 0.35548 0.35559 Eigenvalues --- 0.35603 0.35906 0.36049 0.36155 0.36540 Eigenvalues --- 0.36994 0.41353 0.42145 0.42349 0.42532 Eigenvalues --- 0.43369 0.44778 0.45104 0.45797 0.46208 Eigenvalues --- 0.46575 0.46856 0.47334 0.47478 0.47732 Eigenvalues --- 0.48565 0.49577 0.49781 0.50096 0.52484 Eigenvalues --- 0.52984 0.53827 0.55466 0.56439 0.60982 Eigenvalues --- 0.63303 0.66893 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.43932430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33589975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007295 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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0.00001 0.00001 -2.96673 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20625 D48 -3.05633 -0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 -0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 0.00000 0.00000 -0.00000 -0.00000 2.17549 D54 1.11581 -0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07510 -0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05332 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87958 -0.00000 0.00000 -0.00004 -0.00004 1.87954 D64 -1.25059 -0.00000 0.00000 -0.00003 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0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96706 -0.00000 0.00000 -0.00008 -0.00008 -2.96714 D90 0.17661 -0.00000 0.00000 -0.00008 -0.00008 0.17653 D91 0.18923 -0.00000 0.00000 -0.00009 -0.00009 0.18914 D92 -2.95028 -0.00000 0.00000 -0.00009 -0.00009 -2.95037 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12102 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000468 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.759796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634568 2.626971 2 9 0 -3.562405 -1.015012 1.752411 3 9 0 -6.953951 -0.905620 -1.479351 4 8 0 -0.769884 0.274455 -1.204616 5 7 0 -2.137370 1.986083 0.763377 6 7 0 1.555964 -1.068994 0.257759 7 7 0 -1.854343 2.696434 -0.350175 8 7 0 -3.725145 3.485974 0.631406 9 7 0 8.612497 0.930497 -1.744914 10 6 0 -1.497534 -0.216562 -0.102422 11 6 0 -0.873328 -1.583176 0.304554 12 6 0 -1.380422 0.793587 1.067068 13 6 0 -2.971688 -0.418602 -0.466271 14 6 0 -0.802341 -2.536679 -0.889515 15 6 0 0.488943 -1.406922 0.914053 16 6 0 -3.934270 -0.801764 0.468422 17 6 0 -3.417876 -0.209585 -1.772300 18 6 0 2.655417 -0.964854 1.078216 19 6 0 -5.274554 -0.972027 0.160009 20 6 0 -4.752564 -0.369351 -2.133843 21 6 0 -3.259385 2.458836 1.325004 22 6 0 2.411236 -1.234776 2.402464 23 6 0 -5.660620 -0.748170 -1.155044 24 6 0 3.942463 -0.572231 0.491998 25 6 0 -2.835282 3.584358 -0.383813 26 6 0 5.139126 -0.645787 1.221797 27 6 0 3.981930 -0.108126 -0.832049 28 6 0 6.341866 -0.258854 0.652621 29 6 0 5.179322 0.279969 -1.413005 30 6 0 6.366946 0.207604 -0.670685 31 6 0 7.604564 0.605856 -1.262807 32 1 0 -1.531687 -2.009322 1.068479 33 1 0 -0.329696 1.063326 1.196424 34 1 0 -1.763224 0.383635 2.000281 35 1 0 -0.133368 -2.135579 -1.652302 36 1 0 -1.793931 -2.674840 -1.328534 37 1 0 -0.424933 -3.511890 -0.571123 38 1 0 -0.984564 1.224281 -1.279122 39 1 0 -2.686328 0.080469 -2.518303 40 1 0 -5.988808 -1.266239 0.920285 41 1 0 -5.089198 -0.205146 -3.151723 42 1 0 -3.685236 2.035918 2.223812 43 1 0 3.094477 -1.210477 3.240061 44 1 0 -2.900111 4.327756 -1.166222 45 1 0 5.136989 -1.019342 2.240781 46 1 0 3.056268 -0.054448 -1.394989 47 1 0 7.263709 -0.320069 1.221996 48 1 0 5.202784 0.640790 -2.436342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546367 4.266721 6.301646 0.000000 5 N 4.998344 3.466336 6.049069 2.944942 0.000000 6 N 2.562184 5.332410 8.686939 3.058261 4.819736 7 N 5.870410 4.594907 6.344749 2.787849 1.350815 8 N 7.094291 4.641337 5.845218 4.734807 2.188177 9 N 9.345414 12.815792 15.676612 9.420795 11.088978 10 C 3.816010 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106483 6.373020 2.395639 3.814175 12 C 3.593816 2.915780 6.358913 2.408900 1.444730 13 C 4.998071 2.372171 4.137866 2.423515 2.826770 14 C 3.952714 4.112565 6.391445 2.828925 4.996973 15 C 1.749287 4.155702 7.834306 2.983358 4.293332 16 C 5.234478 1.353657 3.594868 3.737732 3.329856 17 C 6.232842 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254468 9.944075 4.298825 5.637194 19 C 6.553964 2.338598 2.347826 4.869083 4.353894 20 C 7.393716 4.115377 2.358400 4.140011 4.558640 21 C 5.883509 3.513135 5.730077 4.167506 1.340835 22 C 1.712617 6.012924 10.143153 5.040667 5.809505 23 C 7.505220 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622843 11.078321 5.079526 6.601740 25 C 7.016854 5.123120 6.190601 3.986859 2.087489 26 C 4.703081 8.725509 12.393798 6.453736 7.751405 27 C 4.966724 8.026136 10.984011 4.781726 6.661601 28 C 6.077431 9.993793 13.481185 7.369581 8.772083 29 C 6.285475 9.386939 12.191240 5.952857 7.821857 30 C 6.759675 10.293600 13.391770 7.157087 8.805845 31 C 8.184274 11.679895 14.638368 8.381205 10.045682 32 H 2.797568 2.362251 6.091842 3.311034 4.052555 33 H 3.242687 3.883171 7.410619 2.565360 2.075257 34 H 3.292155 2.292315 6.380726 3.357083 2.058581 35 H 4.400379 4.960447 6.932753 2.532556 5.180698 36 H 4.822507 3.921065 5.456986 3.124480 5.120376 37 H 3.893445 4.634322 7.088413 3.854441 5.911095 38 H 5.145683 4.566167 6.341148 0.976631 2.465990 39 H 6.426525 4.495174 4.501600 2.331558 3.834338 40 H 6.972103 2.577398 2.611475 5.841756 5.043391 41 H 8.346436 5.199760 2.600923 4.762113 5.370548 42 H 5.779728 3.089576 5.748961 4.832820 2.128672 43 H 2.449531 6.823884 11.105706 6.073998 6.612426 44 H 7.958791 6.123905 6.627209 4.579147 3.128667 45 H 4.435732 8.713093 12.650817 6.959585 8.008221 46 H 4.892909 7.391593 10.046696 3.844978 5.982991 47 H 6.781244 10.861354 14.483853 8.413115 9.690663 48 H 7.109333 9.854739 12.292007 6.109346 8.119475 6 7 8 9 10 6 N 0.000000 7 N 5.116465 0.000000 8 N 6.984086 2.255388 0.000000 9 N 7.602850 10.706006 12.821652 0.000000 10 C 3.190646 2.945206 4.382867 10.306612 0.000000 11 C 2.483552 4.439157 5.825459 10.024956 1.556566 12 C 3.570231 2.419505 3.596731 10.381927 1.549781 13 C 4.631076 3.311402 4.125324 11.732363 1.531776 14 C 3.005319 5.364985 6.865008 10.069369 2.546714 15 C 1.297479 4.891501 6.463656 8.861477 2.529084 16 C 5.500769 4.151335 4.295927 12.857719 2.570215 17 C 5.440478 3.593330 4.419205 12.084304 2.544848 18 C 1.375788 5.981911 7.792373 6.859243 4.381878 19 C 6.831905 5.041402 4.743063 14.145618 3.860761 20 C 6.782830 4.580414 4.854454 13.433753 3.839952 21 C 6.064007 2.199277 1.324017 12.357257 3.507052 22 C 2.314893 6.420793 7.942121 7.768191 4.752862 23 C 7.360572 5.196235 4.986525 14.383593 4.326881 24 C 2.448881 6.707933 8.676443 5.391771 5.483922 25 C 6.430267 1.323549 1.353590 11.829929 4.039275 26 C 3.734638 7.908864 9.797719 4.832220 6.781080 27 C 2.827766 6.493060 8.628920 4.832620 5.528891 28 C 4.870020 8.770242 10.740991 3.509771 7.875790 29 C 4.211873 7.512745 9.682335 3.509992 6.822358 30 C 5.063325 8.595731 10.690812 2.592111 7.896384 31 C 6.457771 9.730073 11.842526 1.163507 9.212549 32 H 3.327924 4.925528 5.933007 10.929876 2.141534 33 H 2.997265 2.717269 4.209220 9.414454 2.165400 34 H 4.020388 3.298785 3.917583 11.044507 2.202768 35 H 2.764016 5.292035 7.051102 9.268201 2.818813 36 H 4.039414 5.459984 6.747339 11.021142 2.763030 37 H 3.252498 6.374584 7.829915 10.138429 3.497048 38 H 3.751719 1.945942 4.034372 9.612848 1.929712 39 H 5.198541 3.498035 4.753658 11.357118 2.708863 40 H 7.576373 5.866059 5.271731 15.004234 4.724330 41 H 7.518576 5.170313 5.458670 13.820465 4.711520 42 H 6.401251 3.227051 2.154068 12.969463 3.907822 43 H 3.358744 7.255657 8.681531 7.738365 5.765989 44 H 7.142074 2.102564 2.149592 12.017337 4.873368 45 H 4.093725 8.330592 10.071017 5.636204 7.081805 46 H 2.451896 5.724778 7.913812 5.653693 4.736468 47 H 5.836864 9.731899 11.644297 3.490802 8.861386 48 H 4.845703 7.640733 9.859719 3.491153 7.146783 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061283 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395358 3.829216 4.486604 17 C 3.560168 3.635874 1.395881 3.610498 4.890126 18 C 3.665094 4.402299 5.860729 4.277697 2.217202 19 C 4.445806 4.370859 2.449836 4.852868 5.828860 20 C 4.740002 4.792660 2.440234 4.674390 6.151391 21 C 4.803379 2.523903 3.401629 5.991354 5.400271 22 C 3.912923 4.502689 6.153995 4.781125 2.437255 23 C 5.074035 5.063091 2.795242 5.183835 6.521674 24 C 4.924325 5.525329 6.981931 5.317969 3.577938 25 C 5.570146 3.465556 4.006132 6.469597 6.135780 26 C 6.153830 6.678341 8.287731 6.582867 4.722101 27 C 5.200112 5.759735 6.970150 5.365671 4.115422 28 C 7.343977 7.804686 9.381883 7.655479 5.970185 29 C 6.561698 7.031700 8.235489 6.632333 5.500950 30 C 7.521938 7.961462 9.361838 7.679691 6.298334 31 C 8.895118 9.284047 10.655567 8.982813 7.708571 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187430 2.617638 34 H 2.745132 1.088800 2.861442 4.219295 3.075425 35 H 2.163787 4.186900 3.522889 1.090986 2.739414 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703415 3.785475 3.728869 39 H 3.744757 3.881857 2.131042 3.612731 4.906704 40 H 5.162142 5.049916 3.426957 5.638159 6.479281 41 H 5.623022 5.705321 3.426524 5.378734 7.006458 42 H 4.968724 2.862449 3.710844 6.237991 5.567080 43 H 4.949705 5.363105 7.152784 5.830729 3.498245 44 H 6.419513 4.448301 4.798225 7.183152 6.978521 45 H 6.339621 6.865928 8.569695 6.883074 4.849202 46 H 4.546117 5.144425 6.109942 4.615825 3.708371 47 H 8.285439 8.716950 10.374165 8.627456 6.868299 48 H 7.026925 7.458943 8.474992 6.967820 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619851 6.751352 0.000000 19 C 1.385810 2.786107 7.982957 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438126 4.091318 6.838673 4.145954 4.710822 22 C 6.647816 7.242804 1.373359 8.010556 8.523325 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880111 7.709289 1.467749 9.231654 9.085135 25 C 4.601320 4.081828 7.278780 5.196772 4.729735 26 C 9.105954 9.076186 2.508232 10.472752 10.449031 27 C 8.052240 7.459993 2.478453 9.349492 8.834833 28 C 10.292115 10.056601 3.777495 11.648712 11.439535 29 C 9.368429 8.618617 3.758438 10.645439 9.979157 30 C 10.413042 9.855473 4.267172 11.730563 11.230192 31 C 11.752584 11.064299 5.695750 13.053191 12.426115 32 H 2.755117 3.855747 4.315421 3.988778 4.828915 33 H 4.123287 4.468834 3.610871 5.446874 5.718828 34 H 2.909503 4.161989 4.710946 4.189733 5.156949 35 H 4.552295 3.809441 4.074758 5.574058 4.968743 36 H 3.364300 2.985232 5.339775 4.150912 3.836315 37 H 4.554216 4.615815 4.323919 5.523068 5.571897 38 H 3.982402 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869913 8.650919 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346020 4.591588 7.107806 3.979063 5.090547 43 H 7.566526 8.278664 2.219613 8.921001 9.547900 44 H 5.482109 4.606829 7.994567 5.956892 5.141078 45 H 9.245342 9.483999 2.740935 10.617536 10.833424 46 H 7.273129 6.486985 2.665757 8.524234 7.850027 47 H 11.233638 11.093884 4.655402 12.600035 12.476172 48 H 9.695585 8.687915 4.628098 10.914066 10.011036 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711841 8.834450 0.000000 24 C 7.857981 2.536434 9.744891 0.000000 25 C 2.089669 7.649401 5.229544 7.998881 0.000000 26 C 8.954569 3.030225 11.058678 1.403573 9.168603 27 C 7.979900 3.768089 9.669165 1.403586 7.765934 28 C 10.001097 4.411828 12.147705 2.425106 10.003225 29 C 9.135421 4.951218 10.891646 2.425923 8.729954 30 C 10.085488 5.212710 12.075200 2.799660 9.806414 31 C 11.320587 6.617612 13.334546 4.228264 10.891946 32 H 4.797414 4.233920 4.856197 5.688926 5.924337 33 H 3.247623 3.774721 6.101611 4.628456 3.889821 34 H 2.645932 4.495233 5.140696 5.978583 4.132534 35 H 6.304362 4.871097 5.720374 4.863587 6.451906 36 H 5.961833 5.803237 4.323591 6.375070 6.415176 37 H 6.875972 4.698013 5.949078 5.370845 7.496773 38 H 3.671567 5.579649 5.076559 5.535333 3.129968 39 H 4.555879 7.206176 3.375134 7.309500 4.105542 40 H 4.635701 8.529864 2.164046 9.964698 5.930741 41 H 5.521422 9.389656 2.146654 9.745889 5.205940 42 H 1.080770 6.920717 4.803119 8.245205 3.149571 43 H 7.583064 1.081193 9.807262 2.945893 8.443041 44 H 3.134987 8.478660 5.778023 8.577900 1.081206 45 H 9.134302 2.739030 11.322258 2.164497 9.572860 46 H 7.321368 4.028633 8.747740 2.148059 6.998124 47 H 10.884320 5.077074 13.148074 3.409862 10.945902 48 H 9.437231 5.892753 11.026535 3.411013 8.802725 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810468 6.134047 8.076504 7.512407 8.386171 33 H 5.729723 4.906845 6.823022 6.145897 7.004525 34 H 7.021978 6.424229 8.241447 7.736938 8.559481 35 H 6.187012 4.660371 7.124845 5.840959 6.979123 36 H 7.660843 6.339960 8.715111 7.573922 8.679929 37 H 6.510596 5.574418 7.607192 6.818698 7.744300 38 H 6.873960 5.161516 7.720615 6.237238 7.446377 39 H 8.703650 6.880747 9.574872 7.945434 9.240759 40 H 11.149295 10.189579 12.374651 11.513562 12.544643 41 H 11.132854 9.363528 12.047619 10.425976 11.728988 42 H 9.277119 8.527640 10.405642 9.741159 10.619191 43 H 2.927944 4.311013 4.259808 5.312159 5.292820 44 H 9.750286 8.194583 10.476607 9.040061 10.153795 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319230 3.301866 0.000000 34 H 9.922327 2.578393 1.778530 0.000000 35 H 8.218441 3.061681 4.287981 4.726969 0.000000 36 H 9.954848 2.501471 4.742709 4.520644 1.775697 37 H 9.050254 2.484132 4.905701 4.855745 1.774315 38 H 8.611378 4.033208 2.565752 3.473828 3.486037 39 H 10.380499 4.308762 4.507651 4.621865 3.489761 40 H 13.894258 4.521068 6.126065 4.663050 6.454466 41 H 12.859134 5.806982 6.570256 6.160513 5.525856 42 H 11.902150 4.726154 3.641580 2.544433 6.711290 43 H 6.626898 5.172554 4.590381 5.260751 5.933803 44 H 11.144956 6.857480 4.779709 5.184143 7.047399 45 H 4.583157 6.842923 5.942461 7.045504 6.646710 46 H 4.597877 5.562333 4.407901 5.911622 3.817211 47 H 2.673530 8.957462 7.718435 9.087708 8.140909 48 H 2.673379 8.041143 6.632033 8.262870 6.066091 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982545 4.821386 0.000000 39 H 3.131079 4.670168 2.395804 0.000000 40 H 4.963702 6.182552 6.006874 4.954179 0.000000 41 H 4.503575 6.272912 4.732644 2.501316 4.303076 42 H 6.195760 7.015655 4.496991 5.225826 4.232005 43 H 6.849303 5.675198 6.556648 8.260933 9.374995 44 H 7.091286 8.242615 3.648784 4.462429 6.722078 45 H 7.969840 6.712271 7.409249 9.222948 11.206607 46 H 5.513194 4.975081 4.239917 5.852986 9.415006 47 H 9.700051 8.515762 8.756404 10.637363 13.289675 48 H 7.821424 7.238439 6.321621 7.909410 11.838726 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432552 7.585272 0.000000 44 H 5.411240 4.166686 9.274828 0.000000 45 H 11.589518 9.336304 2.281874 10.236899 0.000000 46 H 8.334113 7.931786 4.777190 7.398276 4.298749 47 H 13.104843 11.244274 4.716768 11.428433 2.459642 48 H 10.351438 10.132143 6.331959 8.992431 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055152813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512503308 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2532 2066. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000001730 -0.000001646 2 9 0.000000666 -0.000001175 0.000000844 3 9 -0.000000775 0.000000859 0.000002581 4 8 -0.000000483 0.000000666 0.000000192 5 7 0.000000427 -0.000000854 0.000002339 6 7 0.000000418 -0.000000011 -0.000001306 7 7 -0.000000198 0.000000192 0.000002615 8 7 0.000000479 -0.000000148 0.000003595 9 7 -0.000000802 0.000001186 -0.000003276 10 6 0.000000137 -0.000000186 0.000000896 11 6 0.000000097 0.000000064 -0.000000602 12 6 0.000000648 -0.000000492 0.000001190 13 6 -0.000000167 0.000000324 0.000000715 14 6 -0.000000367 0.000000338 -0.000001270 15 6 0.000000398 -0.000000700 -0.000000654 16 6 0.000000077 -0.000000466 0.000001771 17 6 -0.000000849 0.000001083 0.000001366 18 6 0.000000175 -0.000000826 -0.000001940 19 6 0.000000165 -0.000000142 0.000001867 20 6 -0.000001124 0.000001278 0.000002005 21 6 0.000000904 -0.000001044 0.000003029 22 6 0.000001240 -0.000001519 -0.000001761 23 6 -0.000000221 0.000000837 0.000001877 24 6 0.000000349 -0.000000275 -0.000002093 25 6 -0.000000718 0.000000400 0.000003859 26 6 0.000000756 -0.000000765 -0.000002720 27 6 -0.000000431 0.000000646 -0.000002049 28 6 0.000000166 -0.000000545 -0.000002750 29 6 -0.000000692 0.000000897 -0.000002022 30 6 -0.000000281 0.000000524 -0.000002868 31 6 -0.000000559 0.000000802 -0.000002982 32 1 0.000000526 -0.000000687 -0.000000564 33 1 0.000000495 -0.000000743 0.000000916 34 1 0.000000831 -0.000001417 0.000001009 35 1 -0.000000681 0.000001102 -0.000001298 36 1 -0.000000579 0.000000844 -0.000000868 37 1 -0.000000254 0.000000397 -0.000002019 38 1 -0.000000593 0.000000844 0.000001323 39 1 -0.000001053 0.000001571 0.000001353 40 1 0.000000429 -0.000000645 0.000001944 41 1 -0.000001420 0.000001974 0.000002191 42 1 0.000000899 -0.000001391 0.000003024 43 1 0.000001545 -0.000002038 -0.000002190 44 1 -0.000000494 0.000000685 0.000004090 45 1 0.000000991 -0.000001465 -0.000002936 46 1 -0.000000565 0.000000913 -0.000001366 47 1 0.000000593 -0.000000770 -0.000003446 48 1 -0.000001119 0.000001610 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004090 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000087 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -1.82D-12 DEPred=-2.76D-11 R= 6.59D-02 Trust test= 6.59D-02 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00263 0.00333 0.00377 0.00632 Eigenvalues --- 0.00678 0.01015 0.01230 0.01478 0.01542 Eigenvalues --- 0.01828 0.01895 0.01928 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02166 0.02176 0.02178 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02236 Eigenvalues --- 0.02245 0.02257 0.02262 0.02276 0.02451 Eigenvalues --- 0.02506 0.02512 0.02795 0.03552 0.04041 Eigenvalues --- 0.04901 0.05070 0.05367 0.05628 0.05657 Eigenvalues --- 0.05682 0.05910 0.06283 0.06687 0.06877 Eigenvalues --- 0.07858 0.08467 0.08515 0.09191 0.12534 Eigenvalues --- 0.13962 0.14706 0.15484 0.15968 0.15997 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16026 Eigenvalues --- 0.16056 0.16109 0.16188 0.16364 0.17180 Eigenvalues --- 0.17759 0.20283 0.20926 0.21733 0.21962 Eigenvalues --- 0.22523 0.22785 0.23115 0.23918 0.24176 Eigenvalues --- 0.24439 0.24730 0.24941 0.25011 0.25180 Eigenvalues --- 0.25357 0.25681 0.25885 0.26536 0.27380 Eigenvalues --- 0.28201 0.28730 0.30779 0.31748 0.32126 Eigenvalues --- 0.32802 0.33699 0.34254 0.34438 0.34453 Eigenvalues --- 0.34554 0.34598 0.34886 0.35075 0.35337 Eigenvalues --- 0.35366 0.35414 0.35475 0.35547 0.35555 Eigenvalues --- 0.35571 0.35905 0.36035 0.36133 0.36529 Eigenvalues --- 0.37000 0.41236 0.42078 0.42343 0.42579 Eigenvalues --- 0.43376 0.44706 0.45023 0.45753 0.46096 Eigenvalues --- 0.46516 0.46593 0.47175 0.47448 0.47677 Eigenvalues --- 0.48309 0.49486 0.49753 0.49880 0.52476 Eigenvalues --- 0.52956 0.53790 0.55340 0.56434 0.60921 Eigenvalues --- 0.63249 0.66880 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.03357299D-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: 0.41862 0.58138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004719 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.360329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634611 2.626968 2 9 0 -3.562398 -1.014991 1.752423 3 9 0 -6.953966 -0.905607 -1.479315 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137341 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725090 3.486004 0.631375 9 7 0 8.612472 0.930578 -1.744883 10 6 0 -1.497532 -0.216578 -0.102434 11 6 0 -0.873334 -1.583191 0.304556 12 6 0 -1.380404 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536708 -0.889502 15 6 0 0.488937 -1.406940 0.914054 16 6 0 -3.934269 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369366 -2.133830 21 6 0 -3.259339 2.458866 1.324979 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660630 -0.748164 -1.155020 24 6 0 3.942453 -0.572231 0.492003 25 6 0 -2.835241 3.584358 -0.383858 26 6 0 5.139124 -0.645842 1.221782 27 6 0 3.981908 -0.108052 -0.832019 28 6 0 6.341861 -0.258889 0.652613 29 6 0 5.179296 0.280063 -1.412968 30 6 0 6.366929 0.207644 -0.670667 31 6 0 7.604543 0.605918 -1.262781 32 1 0 -1.531696 -2.009326 1.068486 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135622 -1.652291 36 1 0 -1.793942 -2.674865 -1.328523 37 1 0 -0.424955 -3.511920 -0.571098 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080431 -2.518310 40 1 0 -5.988808 -1.266206 0.920318 41 1 0 -5.089218 -0.205172 -3.151710 42 1 0 -3.685185 2.035969 2.223800 43 1 0 3.094479 -1.210522 3.240057 44 1 0 -2.900067 4.327746 -1.166276 45 1 0 5.136996 -1.019459 2.240745 46 1 0 3.056239 -0.054333 -1.394943 47 1 0 7.263711 -0.320148 1.221972 48 1 0 5.202749 0.640942 -2.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998372 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094317 4.641355 5.845246 4.734814 2.188177 9 N 9.345412 12.815766 15.676610 9.420779 11.088903 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513152 5.730098 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040684 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622827 11.078320 5.079524 6.601704 25 C 7.016884 5.123131 6.190615 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751397 27 C 4.966722 8.026109 10.984007 4.781703 6.661516 28 C 6.077430 9.993779 13.481186 7.369584 8.772060 29 C 6.285473 9.386910 12.191237 5.952832 7.821765 30 C 6.759673 10.293578 13.391769 7.157075 8.805785 31 C 8.184272 11.679871 14.638366 8.381190 10.045613 32 H 2.797565 2.362249 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341147 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779749 3.089601 5.748988 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959602 8.008245 46 H 4.892907 7.391559 10.046690 3.844936 5.982874 47 H 6.781244 10.861345 14.483855 8.413124 9.690657 48 H 7.109330 9.854704 12.292002 6.109310 8.119356 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439155 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311403 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295949 12.857701 2.570216 17 C 5.440478 3.593330 4.419226 12.084300 2.544848 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041403 4.743089 14.145605 3.860762 20 C 6.782831 4.580414 4.854479 13.433752 3.839953 21 C 6.063979 2.199276 1.324018 12.357169 3.507061 22 C 2.314894 6.420808 7.942124 7.768188 4.752869 23 C 7.360571 5.196234 4.986552 14.383587 4.326882 24 C 2.448881 6.707901 8.676399 5.391770 5.483911 25 C 6.430242 1.323550 1.353589 11.829838 4.039280 26 C 3.734634 7.908863 9.797705 4.832220 6.781079 27 C 2.827770 6.492972 8.628822 4.832619 5.528864 28 C 4.870018 8.770225 10.740958 3.509772 7.875784 29 C 4.211876 7.512650 9.682225 3.509991 6.822330 30 C 5.063325 8.595671 10.690734 2.592111 7.896366 31 C 6.457771 9.730004 11.842437 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414390 2.165401 34 H 4.020364 3.298785 3.917583 11.044455 2.202767 35 H 2.764022 5.292034 7.051116 9.268224 2.818814 36 H 4.039421 5.459979 6.747357 11.021163 2.763028 37 H 3.252519 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198542 3.498034 4.753676 11.357117 2.708862 40 H 7.576367 5.866060 5.271756 15.004218 4.724331 41 H 7.518579 5.170312 5.458695 13.820471 4.711520 42 H 6.401225 3.227051 2.154068 12.969376 3.907833 43 H 3.358744 7.255677 8.681537 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093718 8.330624 10.071040 5.636205 7.081813 46 H 2.451904 5.724651 7.913683 5.653692 4.736427 47 H 5.836861 9.731901 11.644284 3.490803 8.861386 48 H 4.845709 7.640603 9.859575 3.491151 7.146746 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678334 8.287731 6.582860 4.722098 27 C 5.200116 5.759668 6.970133 5.365708 4.115425 28 C 7.343974 7.804668 9.381880 7.655480 5.970183 29 C 6.561702 7.031630 8.235471 6.632370 5.500952 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283996 10.655554 8.982836 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339613 6.865946 8.569700 6.883048 4.849196 46 H 4.546125 5.144331 6.109917 4.615885 3.708377 47 H 8.285435 8.716945 10.374166 8.627447 6.868296 48 H 7.026932 7.458855 8.474969 6.967873 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838649 4.145975 4.710842 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052221 7.459985 2.478453 9.349477 8.834831 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645424 9.979154 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074757 5.574073 4.968762 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591608 7.107781 3.979092 5.090571 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606841 7.994553 5.956904 5.141092 45 H 9.245341 9.484007 2.740934 10.617535 10.833430 46 H 7.273103 6.486972 2.665757 8.524215 7.850021 47 H 11.233634 11.093890 4.655401 12.600032 12.476178 48 H 9.695560 8.687903 4.628098 10.914047 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998843 0.000000 26 C 8.954554 3.030227 11.058678 1.403573 9.168597 27 C 7.979809 3.768086 9.669158 1.403586 7.765839 28 C 10.001065 4.411828 12.147705 2.425106 10.003201 29 C 9.135321 4.951214 10.891638 2.425923 8.729847 30 C 10.085417 5.212707 12.075196 2.799659 9.806344 31 C 11.320506 6.617609 13.334541 4.228263 10.891864 32 H 4.797424 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628418 3.889822 34 H 2.645932 4.495236 5.140691 5.978554 4.132535 35 H 6.304373 4.871089 5.720392 4.863594 6.451913 36 H 5.961850 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535321 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635722 8.529857 2.164046 9.964688 5.930754 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920713 4.803146 8.245161 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478672 5.778037 8.577864 1.081206 45 H 9.134320 2.739034 11.322259 2.164496 9.572891 46 H 7.321248 4.028629 8.747730 2.148060 6.997993 47 H 10.884305 5.077075 13.148075 3.409861 10.945898 48 H 9.437101 5.892748 11.026526 3.411013 8.802581 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729715 4.906761 6.822999 6.145812 7.004469 34 H 7.021970 6.424167 8.241429 7.736874 8.559437 35 H 6.187000 4.660410 7.124841 5.840998 6.979141 36 H 7.660836 6.339991 8.715110 7.573954 8.679945 37 H 6.510591 5.574480 7.607199 6.818761 7.744337 38 H 6.873967 5.161467 7.720612 6.237187 7.446349 39 H 8.703657 6.880743 9.574879 7.945430 9.240760 40 H 11.149288 10.189562 12.374642 11.513545 12.544629 41 H 11.132862 9.363531 12.047627 10.425980 11.728994 42 H 9.277100 8.527553 10.405607 9.741063 10.619120 43 H 2.927946 4.311005 4.259807 5.312150 5.292814 44 H 9.750282 8.194487 10.476584 9.039950 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319169 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806978 6.570258 6.160508 5.525875 42 H 11.902069 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260759 5.933794 44 H 11.144871 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942484 7.045520 6.646679 46 H 4.597876 5.562341 4.407786 5.911540 3.817279 47 H 2.673530 8.957459 7.718429 9.087701 8.140896 48 H 2.673378 8.041150 6.631928 8.262790 6.066148 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395803 0.000000 40 H 4.963719 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225842 4.232034 43 H 6.849298 5.675187 6.556670 8.260945 9.374988 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969815 6.712237 7.409274 9.222957 11.206603 46 H 5.513244 4.975173 4.239837 5.852976 9.414986 47 H 9.700041 8.515756 8.756412 10.637372 13.289669 48 H 7.821471 7.238525 6.321549 7.909401 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432560 7.585270 0.000000 44 H 5.411254 4.166685 9.274846 0.000000 45 H 11.589525 9.336317 2.281886 10.236932 0.000000 46 H 8.334114 7.931675 4.777181 7.398141 4.298749 47 H 13.104853 11.244255 4.716771 11.428431 2.459644 48 H 10.351441 10.132021 6.331949 8.992279 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056441355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513792599 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3358 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001232 -0.000001686 -0.000001355 2 9 0.000000817 -0.000001168 0.000001035 3 9 -0.000000659 0.000000895 0.000002574 4 8 -0.000000532 0.000000752 0.000000541 5 7 0.000000188 -0.000000437 0.000002312 6 7 0.000000089 -0.000000203 -0.000001392 7 7 -0.000000093 0.000000233 0.000002563 8 7 0.000000210 -0.000000511 0.000004055 9 7 -0.000000804 0.000001125 -0.000003247 10 6 -0.000000074 0.000000051 0.000000582 11 6 0.000000157 -0.000000251 -0.000000638 12 6 0.000000518 -0.000000740 0.000001163 13 6 -0.000000196 0.000000266 0.000001102 14 6 -0.000000378 0.000000577 -0.000001224 15 6 0.000000429 -0.000000576 -0.000001107 16 6 0.000000232 -0.000000312 0.000001193 17 6 -0.000000757 0.000001105 0.000001467 18 6 0.000000541 -0.000000676 -0.000001786 19 6 0.000000046 -0.000000150 0.000001746 20 6 -0.000000951 0.000001327 0.000001924 21 6 0.000000618 -0.000000911 0.000003083 22 6 0.000001054 -0.000001550 -0.000001785 23 6 -0.000000487 0.000000677 0.000002173 24 6 0.000000276 -0.000000300 -0.000002116 25 6 -0.000000083 0.000000187 0.000003519 26 6 0.000000539 -0.000000759 -0.000002693 27 6 -0.000000374 0.000000519 -0.000001812 28 6 0.000000296 -0.000000374 -0.000003026 29 6 -0.000000579 0.000000914 -0.000002135 30 6 -0.000000296 0.000000447 -0.000002715 31 6 -0.000000546 0.000000859 -0.000003023 32 1 0.000000505 -0.000000710 -0.000000555 33 1 0.000000539 -0.000000783 0.000000854 34 1 0.000000917 -0.000001294 0.000001060 35 1 -0.000000733 0.000001037 -0.000001270 36 1 -0.000000568 0.000000824 -0.000000877 37 1 -0.000000226 0.000000345 -0.000002036 38 1 -0.000000569 0.000000806 0.000001256 39 1 -0.000001136 0.000001589 0.000001286 40 1 0.000000444 -0.000000638 0.000001913 41 1 -0.000001411 0.000001980 0.000002185 42 1 0.000001008 -0.000001448 0.000002956 43 1 0.000001479 -0.000002070 -0.000002151 44 1 -0.000000552 0.000000744 0.000004089 45 1 0.000001025 -0.000001411 -0.000002940 46 1 -0.000000632 0.000000888 -0.000001399 47 1 0.000000567 -0.000000749 -0.000003441 48 1 -0.000001093 0.000001558 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004089 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= -2.18D-11 DEPred=-4.36D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00221 0.00356 0.00377 0.00642 Eigenvalues --- 0.00677 0.01020 0.01267 0.01473 0.01542 Eigenvalues --- 0.01827 0.01897 0.01927 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02264 0.02278 0.02465 Eigenvalues --- 0.02505 0.02511 0.02796 0.03536 0.04060 Eigenvalues --- 0.04904 0.05123 0.05394 0.05632 0.05659 Eigenvalues --- 0.05681 0.05914 0.06290 0.06698 0.06856 Eigenvalues --- 0.07850 0.08500 0.08534 0.09206 0.12636 Eigenvalues --- 0.14347 0.14757 0.15657 0.15974 0.15997 Eigenvalues --- 0.16000 0.16007 0.16009 0.16012 0.16026 Eigenvalues --- 0.16067 0.16113 0.16214 0.16376 0.17201 Eigenvalues --- 0.17794 0.20309 0.20936 0.21895 0.22040 Eigenvalues --- 0.22571 0.22803 0.23202 0.23934 0.24191 Eigenvalues --- 0.24521 0.24738 0.24944 0.25009 0.25196 Eigenvalues --- 0.25383 0.25717 0.25908 0.26583 0.27384 Eigenvalues --- 0.28197 0.28760 0.30814 0.31800 0.32257 Eigenvalues --- 0.32878 0.33745 0.34272 0.34452 0.34464 Eigenvalues --- 0.34572 0.34626 0.34879 0.35169 0.35340 Eigenvalues --- 0.35365 0.35429 0.35481 0.35549 0.35558 Eigenvalues --- 0.35615 0.35905 0.36051 0.36181 0.36549 Eigenvalues --- 0.37027 0.41333 0.42164 0.42363 0.42766 Eigenvalues --- 0.43388 0.44810 0.45062 0.45838 0.46239 Eigenvalues --- 0.46575 0.46977 0.47311 0.47488 0.47722 Eigenvalues --- 0.48607 0.49627 0.49776 0.50328 0.52466 Eigenvalues --- 0.53016 0.53846 0.55548 0.56451 0.61030 Eigenvalues --- 0.63310 0.67069 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.54216526D-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: 0.69957 0.30043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001547 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.637972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634596 2.626970 2 9 0 -3.562401 -1.015001 1.752418 3 9 0 -6.953961 -0.905613 -1.479329 4 8 0 -0.769886 0.274431 -1.204632 5 7 0 -2.137352 1.986084 0.763353 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854327 2.696422 -0.350207 8 7 0 -3.725108 3.485996 0.631385 9 7 0 8.612481 0.930550 -1.744895 10 6 0 -1.497533 -0.216573 -0.102430 11 6 0 -0.873332 -1.583185 0.304557 12 6 0 -1.380412 0.793585 1.067051 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802348 -2.536699 -0.889505 15 6 0 0.488939 -1.406933 0.914055 16 6 0 -3.934270 -0.801760 0.468430 17 6 0 -3.417882 -0.209600 -1.772299 18 6 0 2.655413 -0.964864 1.078217 19 6 0 -5.274556 -0.972017 0.160024 20 6 0 -4.752573 -0.369361 -2.133835 21 6 0 -3.259355 2.458858 1.324987 22 6 0 2.411236 -1.234800 2.402463 23 6 0 -5.660627 -0.748167 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835254 3.584360 -0.383843 26 6 0 5.139126 -0.645825 1.221786 27 6 0 3.981915 -0.108075 -0.832029 28 6 0 6.341863 -0.258880 0.652614 29 6 0 5.179304 0.280033 -1.412980 30 6 0 6.366935 0.207630 -0.670673 31 6 0 7.604550 0.605897 -1.262791 32 1 0 -1.531693 -2.009324 1.068485 33 1 0 -0.329684 1.063318 1.196405 34 1 0 -1.763216 0.383642 2.000268 35 1 0 -0.133371 -2.135607 -1.652293 36 1 0 -1.793938 -2.674857 -1.328525 37 1 0 -0.424947 -3.511909 -0.571104 38 1 0 -0.984561 1.224257 -1.279143 39 1 0 -2.686336 0.080445 -2.518307 40 1 0 -5.988808 -1.266220 0.920305 41 1 0 -5.089211 -0.205163 -3.151715 42 1 0 -3.685203 2.035955 2.223804 43 1 0 3.094480 -1.210506 3.240058 44 1 0 -2.900081 4.327751 -1.166258 45 1 0 5.136995 -1.019423 2.240755 46 1 0 3.056249 -0.054368 -1.394958 47 1 0 7.263711 -0.320126 1.221978 48 1 0 5.202760 0.640894 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332403 8.686938 3.058258 4.819718 7 N 5.870431 4.594912 6.344749 2.787848 1.350815 8 N 7.094310 4.641354 5.845240 4.734812 2.188177 9 N 9.345413 12.815776 15.676610 9.420785 11.088930 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593835 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254461 9.944074 4.298828 5.637183 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883527 3.513151 5.730093 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040679 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622833 11.078321 5.079525 6.601718 25 C 7.016875 5.123131 6.190613 3.986862 2.087489 26 C 4.703081 8.725505 12.393798 6.453742 7.751402 27 C 4.966722 8.026119 10.984008 4.781710 6.661545 28 C 6.077430 9.993785 13.481186 7.369584 8.772070 29 C 6.285474 9.386921 12.191238 5.952840 7.821797 30 C 6.759674 10.293586 13.391770 7.157080 8.805807 31 C 8.184273 11.679880 14.638367 8.381195 10.045638 32 H 2.797566 2.362249 6.091840 3.311034 4.052557 33 H 3.242708 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292313 6.380721 3.357084 2.058581 35 H 4.400370 4.960451 6.932766 2.532555 5.180698 36 H 4.822499 3.921071 5.456995 3.124473 5.120377 37 H 3.893428 4.634321 7.088418 3.854440 5.911095 38 H 5.145700 4.566170 6.341147 0.976631 2.465989 39 H 6.426532 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779744 3.089598 5.748981 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074012 6.612437 44 H 7.958812 6.123916 6.627221 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959597 8.008241 46 H 4.892908 7.391571 10.046692 3.844950 5.982912 47 H 6.781244 10.861350 14.483855 8.413122 9.690662 48 H 7.109331 9.854717 12.292003 6.109322 8.119396 6 7 8 9 10 6 N 0.000000 7 N 5.116449 0.000000 8 N 6.984068 2.255388 0.000000 9 N 7.602850 10.705957 12.821588 0.000000 10 C 3.190639 2.945205 4.382875 10.306598 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570214 2.419505 3.596732 10.381893 1.549781 13 C 4.631072 3.311403 4.125339 11.732354 1.531776 14 C 3.005326 5.364984 6.865019 10.069385 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151338 4.295946 12.857708 2.570216 17 C 5.440478 3.593330 4.419221 12.084301 2.544848 18 C 1.375787 5.981903 7.792359 6.859242 4.381875 19 C 6.831902 5.041404 4.743085 14.145610 3.860762 20 C 6.782831 4.580414 4.854473 13.433752 3.839953 21 C 6.063989 2.199277 1.324018 12.357200 3.507059 22 C 2.314894 6.420804 7.942125 7.768189 4.752867 23 C 7.360571 5.196235 4.986547 14.383589 4.326882 24 C 2.448881 6.707913 8.676415 5.391770 5.483915 25 C 6.430251 1.323550 1.353589 11.829869 4.039279 26 C 3.734635 7.908865 9.797712 4.832220 6.781080 27 C 2.827769 6.493002 8.628854 4.832619 5.528873 28 C 4.870019 8.770233 10.740971 3.509772 7.875787 29 C 4.211875 7.512682 9.682262 3.509991 6.822340 30 C 5.063325 8.595692 10.690761 2.592111 7.896373 31 C 6.457771 9.730029 11.842467 1.163507 9.212536 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997243 2.717272 4.209218 9.414414 2.165401 34 H 4.020374 3.298785 3.917583 11.044475 2.202767 35 H 2.764020 5.292034 7.051113 9.268215 2.818814 36 H 4.039419 5.459981 6.747353 11.021156 2.763029 37 H 3.252511 6.374583 7.829925 10.138458 3.497047 38 H 3.751710 1.945940 4.034375 9.612825 1.929712 39 H 5.198542 3.498033 4.753671 11.357117 2.708862 40 H 7.576369 5.866061 5.271752 15.004224 4.724331 41 H 7.518578 5.170311 5.458688 13.820468 4.711520 42 H 6.401235 3.227051 2.154068 12.969407 3.907831 43 H 3.358744 7.255672 8.681537 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017274 4.873371 45 H 4.093720 8.330616 10.071035 5.636205 7.081811 46 H 2.451902 5.724692 7.913725 5.653692 4.736440 47 H 5.836862 9.731903 11.644291 3.490803 8.861387 48 H 4.845707 7.640646 9.859622 3.491152 7.146758 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486602 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402290 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525311 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153828 6.678339 8.287732 6.582861 4.722099 27 C 5.200115 5.759691 6.970139 5.365696 4.115424 28 C 7.343975 7.804676 9.381882 7.655478 5.970184 29 C 6.561701 7.031655 8.235477 6.632358 5.500952 30 C 7.521938 7.961433 9.361831 7.679704 6.298334 31 C 8.895119 9.284015 10.655559 8.982828 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131042 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638164 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710860 6.238004 5.567080 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339615 6.865943 8.569699 6.883055 4.849198 46 H 4.546123 5.144363 6.109925 4.615866 3.708375 47 H 8.285436 8.716950 10.374166 8.627449 6.868297 48 H 7.026929 7.458885 8.474976 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091330 6.838658 4.145972 4.710836 22 C 6.647815 7.242810 1.373360 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709290 1.467750 9.231650 9.085137 25 C 4.601331 4.081837 7.278769 5.196783 4.729746 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052228 7.459988 2.478453 9.349482 8.834832 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368416 8.618612 3.758438 10.645430 9.979155 30 C 10.413032 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064297 5.695749 13.053183 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123288 4.468835 3.610859 5.446874 5.718830 34 H 2.909498 4.161985 4.710937 4.189728 5.156945 35 H 4.552302 3.809452 4.074757 5.574067 4.968756 36 H 3.364307 2.985234 5.339776 4.150921 3.836320 37 H 4.554217 4.615818 4.323924 5.523071 5.571901 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591602 7.107791 3.979086 5.090564 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482119 4.606838 7.994558 5.956904 5.141089 45 H 9.245343 9.484005 2.740934 10.617536 10.833429 46 H 7.273112 6.486976 2.665757 8.524222 7.850023 47 H 11.233636 11.093888 4.655401 12.600034 12.476177 48 H 9.695568 8.687907 4.628098 10.914053 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857954 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229555 7.998856 0.000000 26 C 8.954562 3.030226 11.058678 1.403573 9.168601 27 C 7.979840 3.768087 9.669160 1.403586 7.765870 28 C 10.001078 4.411828 12.147705 2.425106 10.003210 29 C 9.135355 4.951215 10.891641 2.425923 8.729882 30 C 10.085442 5.212708 12.075197 2.799659 9.806368 31 C 11.320534 6.617610 13.334542 4.228263 10.891892 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628433 3.889821 34 H 2.645932 4.495238 5.140691 5.978566 4.132535 35 H 6.304370 4.871091 5.720386 4.863591 6.451912 36 H 5.961845 5.803234 4.323600 6.375075 6.415182 37 H 6.875979 4.698006 5.949082 5.370858 7.496778 38 H 3.671569 5.579662 5.076559 5.535325 3.129970 39 H 4.555888 7.206184 3.375134 7.309503 4.105549 40 H 4.635719 8.529861 2.164046 9.964692 5.930753 41 H 5.521435 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920717 4.803139 8.245178 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778035 8.577876 1.081206 45 H 9.134317 2.739032 11.322260 2.164496 9.572883 46 H 7.321287 4.028631 8.747733 2.148060 6.998035 47 H 10.884313 5.077075 13.148075 3.409862 10.945902 48 H 9.437144 5.892750 11.026529 3.411013 8.802628 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729721 4.906790 6.823010 6.145843 7.004491 34 H 7.021977 6.424190 8.241439 7.736898 8.559454 35 H 6.187003 4.660397 7.124842 5.840985 6.979134 36 H 7.660837 6.339981 8.715109 7.573943 8.679939 37 H 6.510591 5.574460 7.607195 6.818740 7.744324 38 H 6.873965 5.161483 7.720614 6.237204 7.446359 39 H 8.703655 6.880744 9.574877 7.945431 9.240760 40 H 11.149291 10.189568 12.374646 11.513551 12.544634 41 H 11.132860 9.363530 12.047625 10.425978 11.728992 42 H 9.277109 8.527583 10.405622 9.741096 10.619145 43 H 2.927945 4.311008 4.259807 5.312153 5.292816 44 H 9.750285 8.194518 10.476593 9.039987 10.153747 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319192 3.301866 0.000000 34 H 9.922298 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287977 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050281 2.484130 4.905698 4.855743 1.774315 38 H 8.611357 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308760 4.507652 4.621861 3.489770 40 H 13.894248 4.521066 6.126065 4.663046 6.454475 41 H 12.859138 5.806981 6.570257 6.160508 5.525869 42 H 11.902098 4.726166 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590392 5.260760 5.933796 44 H 11.144900 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942480 7.045519 6.646687 46 H 4.597876 5.562339 4.407825 5.911569 3.817257 47 H 2.673531 8.957460 7.718434 9.087708 8.140899 48 H 2.673378 8.041148 6.631965 8.262818 6.066130 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131077 4.670170 2.395803 0.000000 40 H 4.963711 6.182554 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195778 7.015667 4.496994 5.225837 4.232029 43 H 6.849299 5.675190 6.556663 8.260941 9.374992 44 H 7.091290 8.242619 3.648785 4.462436 6.722090 45 H 7.969821 6.712245 7.409267 9.222954 11.206605 46 H 5.513228 4.975143 4.239863 5.852979 9.414993 47 H 9.700043 8.515755 8.756410 10.637369 13.289672 48 H 7.821456 7.238497 6.321573 7.909404 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990830 0.000000 43 H 10.432558 7.585274 0.000000 44 H 5.411251 4.166685 9.274841 0.000000 45 H 11.589523 9.336316 2.281882 10.236923 0.000000 46 H 8.334113 7.931712 4.777184 7.398184 4.298749 47 H 13.104850 11.244265 4.716770 11.428434 2.459644 48 H 10.351439 10.132062 6.331952 8.992328 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053739176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511090343 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001186 -0.000001692 -0.000001421 2 9 0.000000806 -0.000001152 0.000000983 3 9 -0.000000641 0.000000896 0.000002593 4 8 -0.000000559 0.000000747 0.000000509 5 7 0.000000373 -0.000000553 0.000002254 6 7 0.000000144 -0.000000144 -0.000001381 7 7 -0.000000185 0.000000199 0.000002579 8 7 0.000000280 -0.000000387 0.000003910 9 7 -0.000000724 0.000001176 -0.000003286 10 6 0.000000020 0.000000012 0.000000605 11 6 0.000000161 -0.000000167 -0.000000570 12 6 0.000000479 -0.000000692 0.000001161 13 6 -0.000000173 0.000000284 0.000001067 14 6 -0.000000361 0.000000536 -0.000001253 15 6 0.000000412 -0.000000628 -0.000001031 16 6 0.000000196 -0.000000356 0.000001344 17 6 -0.000000824 0.000001101 0.000001403 18 6 0.000000469 -0.000000709 -0.000001801 19 6 0.000000084 -0.000000142 0.000001782 20 6 -0.000000956 0.000001317 0.000001953 21 6 0.000000616 -0.000000890 0.000003078 22 6 0.000001109 -0.000001547 -0.000001815 23 6 -0.000000504 0.000000710 0.000002055 24 6 0.000000251 -0.000000303 -0.000002121 25 6 -0.000000206 0.000000200 0.000003631 26 6 0.000000618 -0.000000774 -0.000002698 27 6 -0.000000353 0.000000567 -0.000001876 28 6 0.000000315 -0.000000364 -0.000003100 29 6 -0.000000512 0.000000923 -0.000002062 30 6 -0.000000207 0.000000489 -0.000002763 31 6 -0.000000824 0.000000747 -0.000002888 32 1 0.000000500 -0.000000707 -0.000000570 33 1 0.000000538 -0.000000779 0.000000861 34 1 0.000000906 -0.000001317 0.000001062 35 1 -0.000000727 0.000001041 -0.000001275 36 1 -0.000000579 0.000000828 -0.000000879 37 1 -0.000000230 0.000000349 -0.000002026 38 1 -0.000000564 0.000000805 0.000001265 39 1 -0.000001112 0.000001578 0.000001296 40 1 0.000000431 -0.000000635 0.000001918 41 1 -0.000001406 0.000001972 0.000002195 42 1 0.000000991 -0.000001458 0.000003007 43 1 0.000001488 -0.000002067 -0.000002144 44 1 -0.000000535 0.000000713 0.000004101 45 1 0.000001015 -0.000001441 -0.000002937 46 1 -0.000000632 0.000000904 -0.000001377 47 1 0.000000538 -0.000000771 -0.000003457 48 1 -0.000001111 0.000001581 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000027 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= 1.23D-11 DEPred=-7.64D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00259 0.00334 0.00369 0.00627 Eigenvalues --- 0.00678 0.01014 0.01236 0.01479 0.01542 Eigenvalues --- 0.01827 0.01895 0.01927 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02165 0.02176 0.02178 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02257 0.02262 0.02279 0.02456 Eigenvalues --- 0.02506 0.02512 0.02796 0.03552 0.04039 Eigenvalues --- 0.04906 0.05080 0.05371 0.05626 0.05658 Eigenvalues --- 0.05682 0.05914 0.06288 0.06685 0.06890 Eigenvalues --- 0.07839 0.08482 0.08519 0.09191 0.12504 Eigenvalues --- 0.13816 0.14686 0.15543 0.15963 0.15995 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16026 Eigenvalues --- 0.16065 0.16109 0.16183 0.16368 0.17191 Eigenvalues --- 0.17759 0.20315 0.20931 0.21839 0.21972 Eigenvalues --- 0.22530 0.22792 0.23067 0.23910 0.24183 Eigenvalues --- 0.24468 0.24719 0.24939 0.25011 0.25197 Eigenvalues --- 0.25364 0.25704 0.25870 0.26513 0.27364 Eigenvalues --- 0.28227 0.28745 0.30819 0.31738 0.32143 Eigenvalues --- 0.32822 0.33736 0.34247 0.34438 0.34453 Eigenvalues --- 0.34558 0.34593 0.34889 0.35048 0.35337 Eigenvalues --- 0.35365 0.35410 0.35477 0.35548 0.35555 Eigenvalues --- 0.35574 0.35904 0.36043 0.36165 0.36523 Eigenvalues --- 0.37072 0.41141 0.41985 0.42343 0.42730 Eigenvalues --- 0.43400 0.44708 0.44995 0.45782 0.46136 Eigenvalues --- 0.46528 0.46616 0.47154 0.47447 0.47679 Eigenvalues --- 0.48306 0.49557 0.49750 0.50028 0.52477 Eigenvalues --- 0.52875 0.53798 0.55263 0.56416 0.60929 Eigenvalues --- 0.63249 0.66870 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.37975226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32553546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 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D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.119605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634621 2.626969 2 9 0 -3.562395 -1.014980 1.752430 3 9 0 -6.953971 -0.905605 -1.479301 4 8 0 -0.769888 0.274402 -1.204649 5 7 0 -2.137330 1.986086 0.763326 6 7 0 1.555953 -1.069003 0.257764 7 7 0 -1.854304 2.696410 -0.350243 8 7 0 -3.725072 3.486011 0.631353 9 7 0 8.612463 0.930609 -1.744872 10 6 0 -1.497531 -0.216585 -0.102438 11 6 0 -0.873337 -1.583197 0.304560 12 6 0 -1.380397 0.793584 1.067032 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802358 -2.536721 -0.889493 15 6 0 0.488935 -1.406946 0.914057 16 6 0 -3.934269 -0.801750 0.468441 17 6 0 -3.417889 -0.209619 -1.772297 18 6 0 2.655408 -0.964875 1.078218 19 6 0 -5.274558 -0.972002 0.160044 20 6 0 -4.752583 -0.369375 -2.133825 21 6 0 -3.259324 2.458875 1.324963 22 6 0 2.411234 -1.234821 2.402463 23 6 0 -5.660634 -0.748164 -1.155010 24 6 0 3.942449 -0.572230 0.492006 25 6 0 -2.835223 3.584357 -0.383882 26 6 0 5.139127 -0.645882 1.221770 27 6 0 3.981896 -0.108005 -0.832000 28 6 0 6.341862 -0.258920 0.652603 29 6 0 5.179283 0.280118 -1.412947 30 6 0 6.366922 0.207660 -0.670659 31 6 0 7.604535 0.605943 -1.262772 32 1 0 -1.531700 -2.009326 1.068493 33 1 0 -0.329667 1.063310 1.196378 34 1 0 -1.763200 0.383652 2.000255 35 1 0 -0.133378 -2.135641 -1.652284 36 1 0 -1.793948 -2.674877 -1.328513 37 1 0 -0.424963 -3.511932 -0.571084 38 1 0 -0.984555 1.224230 -1.279167 39 1 0 -2.686344 0.080413 -2.518312 40 1 0 -5.988808 -1.266192 0.920332 41 1 0 -5.089225 -0.205186 -3.151705 42 1 0 -3.685172 2.035985 2.223785 43 1 0 3.094479 -1.210527 3.240057 44 1 0 -2.900047 4.327741 -1.166304 45 1 0 5.137004 -1.019538 2.240718 46 1 0 3.056223 -0.054256 -1.394915 47 1 0 7.263717 -0.320211 1.221951 48 1 0 5.202730 0.641034 -2.436251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998379 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332395 8.686938 3.058255 4.819699 7 N 5.870448 4.594913 6.344752 2.787847 1.350815 8 N 7.094324 4.641358 5.845250 4.734813 2.188177 9 N 9.345410 12.815756 15.676609 9.420772 11.088874 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593849 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391459 2.828921 4.996973 15 C 1.749285 4.155693 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737732 3.329861 17 C 6.232852 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254451 9.944073 4.298831 5.637168 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358401 4.140009 4.558643 21 C 5.883541 3.513154 5.730099 4.167512 1.340834 22 C 1.712618 6.012913 10.143152 5.040690 5.809513 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622820 11.078319 5.079522 6.601690 25 C 7.016891 5.123134 6.190620 3.986862 2.087489 26 C 4.703081 8.725498 12.393799 6.453750 7.751403 27 C 4.966720 8.026096 10.984004 4.781689 6.661472 28 C 6.077430 9.993776 13.481186 7.369587 8.772059 29 C 6.285471 9.386897 12.191234 5.952819 7.821721 30 C 6.759672 10.293569 13.391768 7.157070 8.805760 31 C 8.184270 11.679861 14.638365 8.381184 10.045586 32 H 2.797563 2.362248 6.091837 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292185 2.292312 6.380720 3.357084 2.058581 35 H 4.400362 4.960456 6.932777 2.532554 5.180697 36 H 4.822493 3.921081 5.457004 3.124467 5.120379 37 H 3.893414 4.634325 7.088423 3.854440 5.911095 38 H 5.145714 4.566170 6.341150 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972097 2.577397 2.611475 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779756 3.089602 5.748987 4.832827 2.128672 43 H 2.449533 6.823874 11.105704 6.074024 6.612440 44 H 7.958829 6.123918 6.627229 4.579148 3.128667 45 H 4.435732 8.713093 12.650818 6.959613 8.008270 46 H 4.892905 7.391541 10.046686 3.844911 5.982808 47 H 6.781245 10.861345 14.483856 8.413130 9.690667 48 H 7.109328 9.854687 12.291998 6.109290 8.119295 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984049 2.255388 0.000000 9 N 7.602850 10.705898 12.821517 0.000000 10 C 3.190631 2.945205 4.382877 10.306582 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570195 2.419505 3.596732 10.381851 1.549781 13 C 4.631068 3.311405 4.125345 11.732343 1.531776 14 C 3.005333 5.364983 6.865023 10.069405 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500759 4.151339 4.295952 12.857694 2.570216 17 C 5.440477 3.593332 4.419228 12.084297 2.544848 18 C 1.375787 5.981890 7.792343 6.859241 4.381871 19 C 6.831898 5.041406 4.743092 14.145600 3.860762 20 C 6.782831 4.580417 4.854482 13.433752 3.839953 21 C 6.063970 2.199277 1.324018 12.357136 3.507061 22 C 2.314894 6.420808 7.942124 7.768186 4.752871 23 C 7.360570 5.196238 4.986556 14.383585 4.326882 24 C 2.448881 6.707886 8.676383 5.391769 5.483907 25 C 6.430232 1.323550 1.353589 11.829801 4.039281 26 C 3.734632 7.908869 9.797711 4.832220 6.781081 27 C 2.827774 6.492924 8.628772 4.832619 5.528849 28 C 4.870016 8.770223 10.740955 3.509771 7.875784 29 C 4.211879 7.512600 9.682172 3.509991 6.822316 30 C 5.063326 8.595644 10.690705 2.592111 7.896359 31 C 6.457772 9.729974 11.842402 1.163507 9.212521 32 H 3.327925 4.925528 5.933018 10.929880 2.141533 33 H 2.997218 2.717272 4.209217 9.414364 2.165401 34 H 4.020355 3.298785 3.917584 11.044434 2.202766 35 H 2.764026 5.292033 7.051116 9.268236 2.818814 36 H 4.039424 5.459980 6.747360 11.021174 2.763028 37 H 3.252525 6.374582 7.829929 10.138492 3.497047 38 H 3.751700 1.945939 4.034374 9.612796 1.929712 39 H 5.198542 3.498036 4.753677 11.357116 2.708862 40 H 7.576365 5.866063 5.271759 15.004212 4.724331 41 H 7.518580 5.170315 5.458697 13.820472 4.711520 42 H 6.401217 3.227051 2.154068 12.969345 3.907833 43 H 3.358744 7.255678 8.681537 7.738354 5.766000 44 H 7.142041 2.102564 2.149592 12.017202 4.873373 45 H 4.093712 8.330650 10.071068 5.636206 7.081820 46 H 2.451911 5.724577 7.913609 5.653692 4.736405 47 H 5.836859 9.731911 11.644295 3.490803 8.861389 48 H 4.845713 7.640532 9.859500 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061290 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486599 17 C 3.560169 3.635874 1.395881 3.610506 4.890130 18 C 3.665094 4.402276 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852880 5.828856 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924326 5.525287 6.981922 5.317985 3.577937 25 C 5.570149 3.465557 4.006145 6.469604 6.135778 26 C 6.153824 6.678338 8.287732 6.582853 4.722096 27 C 5.200120 5.759633 6.970124 5.365730 4.115427 28 C 7.343973 7.804666 9.381880 7.655477 5.970182 29 C 6.561706 7.031597 8.235461 6.632392 5.500954 30 C 7.521939 7.961397 9.361822 7.679720 6.298334 31 C 8.895120 9.283975 10.655548 8.982846 7.708571 32 H 1.094815 2.806990 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187424 2.617629 34 H 2.745129 1.088800 2.861437 4.219294 3.075416 35 H 2.163787 4.186896 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906709 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623024 5.705321 3.426524 5.378744 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567076 43 H 4.949706 5.363116 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798238 7.183158 6.978520 45 H 6.339607 6.865964 8.569704 6.883029 4.849191 46 H 4.546132 5.144280 6.109902 4.615922 3.708381 47 H 8.285432 8.716952 10.374168 8.627438 6.868294 48 H 7.026937 7.458809 8.474956 6.967903 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786107 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838641 4.145977 4.710842 22 C 6.647812 7.242813 1.373359 8.010550 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880097 7.709289 1.467749 9.231643 9.085137 25 C 4.601335 4.081843 7.278755 5.196789 4.729753 26 C 9.105949 9.076193 2.508231 10.472748 10.449038 27 C 8.052211 7.459980 2.478453 9.349470 8.834827 28 C 10.292106 10.056606 3.777494 11.648705 11.439540 29 C 9.368399 8.618605 3.758438 10.645417 9.979151 30 C 10.413021 9.855469 4.267171 11.730547 11.230192 31 C 11.752561 11.064293 5.695749 13.053174 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610841 5.446873 5.718830 34 H 2.909497 4.161984 4.710921 4.189727 5.156944 35 H 4.552309 3.809459 4.074759 5.574076 4.968765 36 H 3.364316 2.985235 5.339779 4.150931 3.836324 37 H 4.554221 4.615820 4.323931 5.523075 5.571904 38 H 3.982404 2.867092 4.857858 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346046 4.591607 7.107774 3.979091 5.090569 43 H 7.566522 8.278675 2.219611 8.920996 9.547907 44 H 5.482124 4.606845 7.994545 5.956910 5.141097 45 H 9.245344 9.484011 2.740932 10.617537 10.833433 46 H 7.273089 6.486963 2.665758 8.524205 7.850015 47 H 11.233635 11.093893 4.655401 12.600032 12.476181 48 H 9.695546 8.687895 4.628097 10.914037 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711863 8.834449 0.000000 24 C 7.857923 2.536433 9.744886 0.000000 25 C 2.089669 7.649412 5.229562 7.998827 0.000000 26 C 8.954560 3.030228 11.058679 1.403573 9.168603 27 C 7.979764 3.768082 9.669153 1.403586 7.765788 28 C 10.001063 4.411828 12.147705 2.425106 10.003198 29 C 9.135274 4.951211 10.891634 2.425922 8.729793 30 C 10.085390 5.212706 12.075193 2.799659 9.806314 31 C 11.320475 6.617607 13.334538 4.228263 10.891829 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628403 3.889821 34 H 2.645932 4.495234 5.140690 5.978542 4.132535 35 H 6.304373 4.871088 5.720396 4.863599 6.451913 36 H 5.961852 5.803232 4.323608 6.375082 6.415184 37 H 6.875982 4.698002 5.949086 5.370875 7.496780 38 H 3.671569 5.579670 5.076561 5.535313 3.129969 39 H 4.555891 7.206190 3.375134 7.309505 4.105554 40 H 4.635724 8.529854 2.164046 9.964684 5.930758 41 H 5.521441 9.389665 2.146654 9.745895 5.205958 42 H 1.080770 6.920713 4.803144 8.245147 3.149570 43 H 7.583068 1.081193 9.807262 2.945889 8.443057 44 H 3.134987 8.478673 5.778043 8.577847 1.081206 45 H 9.134347 2.739038 11.322261 2.164496 9.572919 46 H 7.321181 4.028625 8.747723 2.148060 6.997916 47 H 10.884316 5.077077 13.148077 3.409861 10.945909 48 H 9.437036 5.892744 11.026519 3.411012 8.802503 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076501 7.512416 8.386174 33 H 5.729720 4.906718 6.822997 6.145771 7.004447 34 H 7.021972 6.424136 8.241426 7.736843 8.559419 35 H 6.186992 4.660434 7.124838 5.841022 6.979151 36 H 7.660829 6.340011 8.715107 7.573974 8.679954 37 H 6.510581 5.574513 7.607195 6.818794 7.744352 38 H 6.873971 5.161438 7.720613 6.237158 7.446335 39 H 8.703661 6.880739 9.574882 7.945427 9.240760 40 H 11.149287 10.189554 12.374640 11.513537 12.544623 41 H 11.132864 9.363530 12.047630 10.425980 11.728995 42 H 9.277106 8.527511 10.405605 9.741019 10.619095 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750289 8.194434 10.476582 9.039893 10.153691 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319145 3.301868 0.000000 34 H 9.922258 2.578394 1.778530 0.000000 35 H 8.218472 3.061681 4.287971 4.726965 0.000000 36 H 9.954878 2.501474 4.742704 4.520646 1.775697 37 H 9.050313 2.484130 4.905695 4.855743 1.774315 38 H 8.611330 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308756 4.507653 4.621860 3.489776 40 H 13.894236 4.521064 6.126064 4.663045 6.454484 41 H 12.859142 5.806976 6.570258 6.160508 5.525879 42 H 11.902041 4.726170 3.641576 2.544434 6.711305 43 H 6.626887 5.172553 4.590396 5.260758 5.933793 44 H 11.144834 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842909 5.942508 7.045536 6.646659 46 H 4.597876 5.562348 4.407721 5.911496 3.817323 47 H 2.673530 8.957456 7.718437 9.087707 8.140886 48 H 2.673378 8.041156 6.631873 8.262749 6.066183 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670170 2.395806 0.000000 40 H 4.963723 6.182560 6.006876 4.954179 0.000000 41 H 4.503582 6.272919 4.732646 2.501317 4.303077 42 H 6.195787 7.015671 4.496994 5.225840 4.232033 43 H 6.849298 5.675185 6.556672 8.260948 9.374985 44 H 7.091292 8.242621 3.648784 4.462442 6.722096 45 H 7.969797 6.712208 7.409290 9.222962 11.206603 46 H 5.513278 4.975226 4.239789 5.852968 9.414975 47 H 9.700032 8.515742 8.756419 10.637377 13.289668 48 H 7.821500 7.238571 6.321507 7.909395 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432562 7.585270 0.000000 44 H 5.411260 4.166686 9.274846 0.000000 45 H 11.589527 9.336343 2.281898 10.236961 0.000000 46 H 8.334111 7.931614 4.777174 7.398061 4.298749 47 H 13.104856 11.244265 4.716774 11.428443 2.459645 48 H 10.351439 10.131961 6.331941 8.992195 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060309842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517661026 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2509 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001204 -0.000001697 -0.000001299 2 9 0.000000809 -0.000001165 0.000001008 3 9 -0.000000546 0.000000904 0.000002610 4 8 -0.000000493 0.000000717 0.000000675 5 7 0.000000478 -0.000000572 0.000002236 6 7 0.000000116 -0.000000177 -0.000001352 7 7 -0.000000160 0.000000221 0.000002614 8 7 0.000000268 -0.000000516 0.000004001 9 7 -0.000000750 0.000001164 -0.000003287 10 6 -0.000000002 0.000000116 0.000000455 11 6 0.000000122 -0.000000269 -0.000000615 12 6 0.000000461 -0.000000659 0.000001194 13 6 -0.000000222 0.000000239 0.000001145 14 6 -0.000000385 0.000000543 -0.000001284 15 6 0.000000436 -0.000000580 -0.000001108 16 6 0.000000150 -0.000000330 0.000001204 17 6 -0.000000805 0.000001102 0.000001418 18 6 0.000000466 -0.000000704 -0.000001784 19 6 0.000000248 -0.000000151 0.000001912 20 6 -0.000000888 0.000001346 0.000001937 21 6 0.000000447 -0.000000771 0.000003032 22 6 0.000001123 -0.000001523 -0.000001886 23 6 -0.000000702 0.000000678 0.000002002 24 6 0.000000239 -0.000000318 -0.000002069 25 6 -0.000000196 0.000000229 0.000003599 26 6 0.000000585 -0.000000752 -0.000002640 27 6 -0.000000350 0.000000547 -0.000001997 28 6 0.000000315 -0.000000431 -0.000002878 29 6 -0.000000725 0.000000897 -0.000002144 30 6 -0.000000275 0.000000477 -0.000002770 31 6 -0.000000565 0.000000814 -0.000002972 32 1 0.000000532 -0.000000718 -0.000000595 33 1 0.000000541 -0.000000801 0.000000858 34 1 0.000000922 -0.000001292 0.000001063 35 1 -0.000000717 0.000001040 -0.000001285 36 1 -0.000000558 0.000000838 -0.000000854 37 1 -0.000000236 0.000000366 -0.000002016 38 1 -0.000000610 0.000000792 0.000001233 39 1 -0.000001129 0.000001585 0.000001292 40 1 0.000000401 -0.000000643 0.000001903 41 1 -0.000001426 0.000001978 0.000002173 42 1 0.000001032 -0.000001455 0.000002981 43 1 0.000001462 -0.000002096 -0.000002132 44 1 -0.000000530 0.000000707 0.000004114 45 1 0.000001036 -0.000001382 -0.000002967 46 1 -0.000000599 0.000000879 -0.000001357 47 1 0.000000569 -0.000000747 -0.000003443 48 1 -0.000001092 0.000001567 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 1.55D-11 DEPred=-1.12D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00219 0.00357 0.00373 0.00641 Eigenvalues --- 0.00675 0.01021 0.01272 0.01471 0.01543 Eigenvalues --- 0.01828 0.01900 0.01927 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02264 0.02280 0.02458 Eigenvalues --- 0.02506 0.02511 0.02797 0.03539 0.04053 Eigenvalues --- 0.04902 0.05095 0.05392 0.05633 0.05659 Eigenvalues --- 0.05681 0.05910 0.06293 0.06696 0.06886 Eigenvalues --- 0.07842 0.08494 0.08528 0.09205 0.12598 Eigenvalues --- 0.14286 0.14754 0.15566 0.15973 0.15998 Eigenvalues --- 0.16000 0.16007 0.16009 0.16011 0.16026 Eigenvalues --- 0.16070 0.16117 0.16207 0.16368 0.17187 Eigenvalues --- 0.17789 0.20303 0.20971 0.21824 0.22003 Eigenvalues --- 0.22559 0.22804 0.23171 0.23947 0.24189 Eigenvalues --- 0.24502 0.24730 0.24941 0.25009 0.25201 Eigenvalues --- 0.25377 0.25704 0.25907 0.26561 0.27367 Eigenvalues --- 0.28202 0.28742 0.30816 0.31807 0.32234 Eigenvalues --- 0.32871 0.33745 0.34265 0.34452 0.34465 Eigenvalues --- 0.34572 0.34632 0.34880 0.35158 0.35338 Eigenvalues --- 0.35365 0.35421 0.35479 0.35549 0.35556 Eigenvalues --- 0.35605 0.35904 0.36052 0.36187 0.36560 Eigenvalues --- 0.37089 0.41377 0.42248 0.42354 0.42622 Eigenvalues --- 0.43403 0.44809 0.45052 0.45797 0.46207 Eigenvalues --- 0.46573 0.46870 0.47275 0.47469 0.47748 Eigenvalues --- 0.48517 0.49634 0.49770 0.50165 0.52485 Eigenvalues --- 0.52939 0.53833 0.55476 0.56438 0.60998 Eigenvalues --- 0.63294 0.66943 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.58925450D-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: 0.40828 0.59172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 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-2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 -0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 -0.00000 0.00000 0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 -0.00000 0.00000 -0.00000 -0.95500 D53 2.17549 0.00000 -0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 -0.00000 0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 -0.00000 0.00000 -0.00000 -0.98268 D56 -3.07510 0.00000 -0.00000 0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 0.00000 0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 0.00000 -0.00000 3.13138 D59 1.03897 0.00000 -0.00000 0.00000 0.00000 1.03897 D60 -3.12169 -0.00000 -0.00000 0.00000 0.00000 -3.12169 D61 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0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96707 -0.00000 -0.00003 -0.00000 -0.00003 -2.96710 D90 0.17660 -0.00000 -0.00003 -0.00000 -0.00003 0.17657 D91 0.18923 -0.00000 -0.00003 -0.00000 -0.00003 0.18919 D92 -2.95029 -0.00000 -0.00003 -0.00000 -0.00003 -2.95032 D93 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.627812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953966 -0.905607 -1.479315 4 8 0 -0.769887 0.274417 -1.204641 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350224 8 7 0 -3.725090 3.486003 0.631372 9 7 0 8.612472 0.930580 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889501 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259339 2.458866 1.324977 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584358 -0.383860 26 6 0 5.139125 -0.645847 1.221780 27 6 0 3.981906 -0.108047 -0.832017 28 6 0 6.341862 -0.258893 0.652611 29 6 0 5.179295 0.280069 -1.412966 30 6 0 6.366928 0.207645 -0.670666 31 6 0 7.604542 0.605920 -1.262781 32 1 0 -1.531697 -2.009326 1.068487 33 1 0 -0.329675 1.063314 1.196391 34 1 0 -1.763207 0.383646 2.000261 35 1 0 -0.133373 -2.135623 -1.652290 36 1 0 -1.793943 -2.674866 -1.328522 37 1 0 -0.424956 -3.511920 -0.571096 38 1 0 -0.984558 1.224244 -1.279155 39 1 0 -2.686340 0.080429 -2.518310 40 1 0 -5.988809 -1.266205 0.920318 41 1 0 -5.089218 -0.205173 -3.151710 42 1 0 -3.685186 2.035969 2.223797 43 1 0 3.094479 -1.210521 3.240057 44 1 0 -2.900066 4.327746 -1.166279 45 1 0 5.136998 -1.019468 2.240741 46 1 0 3.056238 -0.054324 -1.394940 47 1 0 7.263712 -0.320156 1.221969 48 1 0 5.202747 0.640952 -2.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094317 4.641354 5.845245 4.734813 2.188177 9 N 9.345412 12.815766 15.676609 9.420778 11.088902 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112572 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513151 5.730097 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601703 25 C 7.016884 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751399 27 C 4.966721 8.026108 10.984006 4.781701 6.661512 28 C 6.077430 9.993780 13.481186 7.369584 8.772061 29 C 6.285473 9.386909 12.191236 5.952831 7.821762 30 C 6.759673 10.293577 13.391769 7.157075 8.805783 31 C 8.184272 11.679870 14.638366 8.381189 10.045611 32 H 2.797564 2.362249 6.091838 3.311034 4.052557 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089599 5.748986 4.832827 2.128672 43 H 2.449532 6.823878 11.105705 6.074019 6.612439 44 H 7.958821 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008249 46 H 4.892906 7.391557 10.046690 3.844933 5.982867 47 H 6.781244 10.861346 14.483855 8.413124 9.690659 48 H 7.109330 9.854703 12.292001 6.109308 8.119351 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705928 12.821552 0.000000 10 C 3.190635 2.945205 4.382876 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544848 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357167 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707900 8.676398 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829836 4.039280 26 C 3.734634 7.908864 9.797708 4.832220 6.781079 27 C 2.827771 6.492968 8.628818 4.832619 5.528862 28 C 4.870018 8.770226 10.740960 3.509771 7.875784 29 C 4.211877 7.512645 9.682221 3.509991 6.822329 30 C 5.063325 8.595669 10.690733 2.592111 7.896366 31 C 6.457771 9.730002 11.842435 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997230 2.717273 4.209217 9.414388 2.165401 34 H 4.020363 3.298785 3.917583 11.044453 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459979 6.747356 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138475 3.497047 38 H 3.751706 1.945940 4.034375 9.612811 1.929712 39 H 5.198541 3.498035 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271754 15.004218 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401225 3.227051 2.154068 12.969375 3.907832 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017239 4.873372 45 H 4.093717 8.330628 10.071044 5.636205 7.081814 46 H 2.451905 5.724643 7.913675 5.653692 4.736424 47 H 5.836861 9.731903 11.644287 3.490803 8.861386 48 H 4.845709 7.640596 9.859568 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795242 5.183845 6.521674 24 C 4.924325 5.525298 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200117 5.759665 6.970132 5.365710 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561703 7.031628 8.235470 6.632372 5.500953 30 C 7.521939 7.961414 9.361826 7.679711 6.298334 31 C 8.895119 9.283995 10.655553 8.982836 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363116 7.152789 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883046 4.849195 46 H 4.546126 5.144326 6.109915 4.615889 3.708377 47 H 8.285434 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458851 8.474967 6.967876 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838649 4.145974 4.710841 22 C 6.647814 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574073 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107781 3.979090 5.090569 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141092 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486970 2.665758 8.524214 7.850020 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695558 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998842 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168599 27 C 7.979805 3.768085 9.669157 1.403586 7.765834 28 C 10.001067 4.411828 12.147705 2.425106 10.003201 29 C 9.135317 4.951213 10.891638 2.425923 8.729842 30 C 10.085416 5.212707 12.075195 2.799659 9.806342 31 C 11.320504 6.617609 13.334540 4.228263 10.891861 32 H 4.797423 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628417 3.889821 34 H 2.645932 4.495235 5.140691 5.978553 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206187 3.375134 7.309503 4.105553 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803144 8.245161 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577862 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572895 46 H 7.321241 4.028628 8.747729 2.148060 6.997985 47 H 10.884308 5.077076 13.148076 3.409861 10.945901 48 H 9.437095 5.892748 11.026525 3.411013 8.802573 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729717 4.906757 6.823000 6.145809 7.004468 34 H 7.021971 6.424165 8.241429 7.736871 8.559436 35 H 6.186999 4.660412 7.124841 5.841001 6.979142 36 H 7.660835 6.339993 8.715109 7.573956 8.679946 37 H 6.510590 5.574484 7.607198 6.818765 7.744338 38 H 6.873967 5.161464 7.720612 6.237184 7.446348 39 H 8.703657 6.880742 9.574879 7.945429 9.240760 40 H 11.149288 10.189562 12.374642 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277103 8.527550 10.405609 9.741060 10.619119 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750284 8.194481 10.476585 9.039945 10.153720 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050297 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663046 6.454481 41 H 12.859139 5.806978 6.570258 6.160509 5.525875 42 H 11.902068 4.726168 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260758 5.933794 44 H 11.144868 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842914 5.942488 7.045522 6.646676 46 H 4.597876 5.562342 4.407779 5.911536 3.817284 47 H 2.673530 8.957459 7.718431 9.087703 8.140894 48 H 2.673378 8.041151 6.631923 8.262786 6.066152 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374988 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969813 6.712233 7.409276 9.222958 11.206603 46 H 5.513248 4.975178 4.239832 5.852975 9.414985 47 H 9.700040 8.515753 8.756413 10.637372 13.289669 48 H 7.821474 7.238529 6.321544 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336322 2.281888 10.236936 0.000000 46 H 8.334113 7.931669 4.777180 7.398133 4.298749 47 H 13.104853 11.244258 4.716771 11.428434 2.459644 48 H 10.351440 10.132016 6.331948 8.992270 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057101743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514452934 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3367 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2785 2551. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001190 -0.000001694 -0.000001379 2 9 0.000000810 -0.000001159 0.000000987 3 9 -0.000000628 0.000000898 0.000002589 4 8 -0.000000535 0.000000764 0.000000557 5 7 0.000000482 -0.000000462 0.000002061 6 7 0.000000147 -0.000000173 -0.000001319 7 7 -0.000000288 0.000000213 0.000002689 8 7 0.000000189 -0.000000306 0.000003882 9 7 -0.000000801 0.000001149 -0.000003248 10 6 -0.000000010 0.000000071 0.000000576 11 6 0.000000204 -0.000000227 -0.000000586 12 6 0.000000473 -0.000000681 0.000001173 13 6 -0.000000144 0.000000270 0.000001092 14 6 -0.000000382 0.000000550 -0.000001223 15 6 0.000000371 -0.000000609 -0.000001089 16 6 0.000000206 -0.000000356 0.000001362 17 6 -0.000000837 0.000001109 0.000001359 18 6 0.000000603 -0.000000675 -0.000001758 19 6 0.000000037 -0.000000143 0.000001737 20 6 -0.000000976 0.000001314 0.000001965 21 6 0.000000596 -0.000000962 0.000003150 22 6 0.000001115 -0.000001521 -0.000001931 23 6 -0.000000478 0.000000703 0.000002078 24 6 0.000000182 -0.000000318 -0.000002125 25 6 -0.000000029 0.000000098 0.000003583 26 6 0.000000477 -0.000000782 -0.000002727 27 6 -0.000000379 0.000000516 -0.000001755 28 6 0.000000303 -0.000000459 -0.000002861 29 6 -0.000000792 0.000000929 -0.000002191 30 6 -0.000000355 0.000000429 -0.000002669 31 6 -0.000000330 0.000000908 -0.000003121 32 1 0.000000498 -0.000000708 -0.000000571 33 1 0.000000526 -0.000000794 0.000000855 34 1 0.000000904 -0.000001313 0.000001080 35 1 -0.000000718 0.000001047 -0.000001288 36 1 -0.000000583 0.000000824 -0.000000882 37 1 -0.000000229 0.000000348 -0.000002034 38 1 -0.000000576 0.000000792 0.000001255 39 1 -0.000001120 0.000001582 0.000001293 40 1 0.000000438 -0.000000636 0.000001924 41 1 -0.000001398 0.000001974 0.000002203 42 1 0.000000965 -0.000001479 0.000003053 43 1 0.000001471 -0.000002076 -0.000002144 44 1 -0.000000560 0.000000725 0.000004118 45 1 0.000001043 -0.000001432 -0.000002952 46 1 -0.000000597 0.000000915 -0.000001386 47 1 0.000000595 -0.000000768 -0.000003454 48 1 -0.000001075 0.000001603 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004118 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000035 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -3.18D-11 DEPred=-1.63D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00153 0.00262 0.00327 0.00369 0.00626 Eigenvalues --- 0.00678 0.01016 0.01242 0.01485 0.01543 Eigenvalues --- 0.01826 0.01899 0.01927 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02258 0.02264 0.02280 0.02459 Eigenvalues --- 0.02507 0.02511 0.02796 0.03561 0.04032 Eigenvalues --- 0.04903 0.05058 0.05370 0.05625 0.05658 Eigenvalues --- 0.05682 0.05920 0.06290 0.06684 0.06900 Eigenvalues --- 0.07839 0.08489 0.08523 0.09194 0.12480 Eigenvalues --- 0.13766 0.14709 0.15538 0.15964 0.15996 Eigenvalues --- 0.16000 0.16005 0.16009 0.16011 0.16026 Eigenvalues --- 0.16057 0.16106 0.16179 0.16372 0.17199 Eigenvalues --- 0.17761 0.20302 0.20981 0.21794 0.21973 Eigenvalues --- 0.22526 0.22797 0.23018 0.23887 0.24191 Eigenvalues --- 0.24459 0.24719 0.24940 0.25012 0.25190 Eigenvalues --- 0.25384 0.25677 0.25874 0.26490 0.27345 Eigenvalues --- 0.28226 0.28744 0.30810 0.31757 0.32144 Eigenvalues --- 0.32841 0.33719 0.34244 0.34429 0.34453 Eigenvalues --- 0.34548 0.34585 0.34890 0.35036 0.35338 Eigenvalues --- 0.35364 0.35412 0.35477 0.35544 0.35550 Eigenvalues --- 0.35572 0.35904 0.36040 0.36151 0.36540 Eigenvalues --- 0.37029 0.41187 0.42100 0.42283 0.42432 Eigenvalues --- 0.43403 0.44742 0.44989 0.45766 0.46172 Eigenvalues --- 0.46544 0.46616 0.47123 0.47445 0.47673 Eigenvalues --- 0.48330 0.49549 0.49753 0.49966 0.52536 Eigenvalues --- 0.52747 0.53790 0.55211 0.56417 0.60918 Eigenvalues --- 0.63225 0.66835 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.43835631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52882358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002986 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 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-0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.388931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634616 2.626972 2 9 0 -3.562396 -1.014978 1.752431 3 9 0 -6.953969 -0.905610 -1.479303 4 8 0 -0.769887 0.274404 -1.204648 5 7 0 -2.137332 1.986087 0.763325 6 7 0 1.555953 -1.069001 0.257766 7 7 0 -1.854305 2.696411 -0.350244 8 7 0 -3.725077 3.486010 0.631347 9 7 0 8.612464 0.930606 -1.744873 10 6 0 -1.497532 -0.216584 -0.102436 11 6 0 -0.873336 -1.583195 0.304563 12 6 0 -1.380399 0.793586 1.067033 13 6 0 -2.971692 -0.418616 -0.466267 14 6 0 -0.802358 -2.536720 -0.889489 15 6 0 0.488936 -1.406943 0.914059 16 6 0 -3.934269 -0.801750 0.468441 17 6 0 -3.417888 -0.209621 -1.772297 18 6 0 2.655409 -0.964873 1.078219 19 6 0 -5.274558 -0.972004 0.160044 20 6 0 -4.752581 -0.369379 -2.133825 21 6 0 -3.259329 2.458875 1.324958 22 6 0 2.411235 -1.234818 2.402464 23 6 0 -5.660633 -0.748168 -1.155011 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835226 3.584356 -0.383886 26 6 0 5.139130 -0.645896 1.221765 27 6 0 3.981894 -0.107992 -0.831996 28 6 0 6.341865 -0.258936 0.652598 29 6 0 5.179282 0.280131 -1.412942 30 6 0 6.366923 0.207659 -0.670660 31 6 0 7.604536 0.605940 -1.262773 32 1 0 -1.531699 -2.009323 1.068496 33 1 0 -0.329669 1.063314 1.196379 34 1 0 -1.763202 0.383656 2.000256 35 1 0 -0.133377 -2.135640 -1.652281 36 1 0 -1.793948 -2.674877 -1.328509 37 1 0 -0.424962 -3.511930 -0.571080 38 1 0 -0.984555 1.224231 -1.279167 39 1 0 -2.686343 0.080411 -2.518312 40 1 0 -5.988808 -1.266193 0.920331 41 1 0 -5.089223 -0.205191 -3.151706 42 1 0 -3.685178 2.035985 2.223780 43 1 0 3.094481 -1.210522 3.240058 44 1 0 -2.900050 4.327739 -1.166309 45 1 0 5.137009 -1.019564 2.240709 46 1 0 3.056220 -0.054232 -1.394906 47 1 0 7.263722 -0.320238 1.221941 48 1 0 5.202727 0.641058 -2.436243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998380 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332395 8.686937 3.058255 4.819701 7 N 5.870448 4.594913 6.344754 2.787846 1.350815 8 N 7.094326 4.641356 5.845247 4.734811 2.188177 9 N 9.345410 12.815758 15.676609 9.420773 11.088878 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593850 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293327 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254452 9.944073 4.298831 5.637171 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883542 3.513152 5.730097 4.167510 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809516 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622822 11.078319 5.079522 6.601693 25 C 7.016892 5.123134 6.190620 3.986860 2.087489 26 C 4.703081 8.725502 12.393799 6.453752 7.751413 27 C 4.966719 8.026095 10.984003 4.781687 6.661468 28 C 6.077430 9.993779 13.481187 7.369589 8.772068 29 C 6.285471 9.386896 12.191233 5.952817 7.821717 30 C 6.759672 10.293570 13.391768 7.157071 8.805764 31 C 8.184270 11.679863 14.638365 8.381185 10.045590 32 H 2.797563 2.362249 6.091836 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292187 2.292312 6.380721 3.357084 2.058581 35 H 4.400363 4.960455 6.932775 2.532554 5.180697 36 H 4.822493 3.921080 5.457001 3.124468 5.120378 37 H 3.893415 4.634324 7.088421 3.854440 5.911095 38 H 5.145714 4.566170 6.341150 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370552 42 H 5.779758 3.089599 5.748983 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074023 6.612442 44 H 7.958829 6.123918 6.627230 4.579147 3.128667 45 H 4.435732 8.713098 12.650819 6.959616 8.008286 46 H 4.892904 7.391538 10.046683 3.844905 5.982796 47 H 6.781245 10.861350 14.483857 8.413133 9.690680 48 H 7.109327 9.854685 12.291996 6.109287 8.119286 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984051 2.255388 0.000000 9 N 7.602851 10.705901 12.821522 0.000000 10 C 3.190632 2.945205 4.382875 10.306583 0.000000 11 C 2.483552 4.439156 5.825466 10.024959 1.556565 12 C 3.570198 2.419505 3.596732 10.381855 1.549781 13 C 4.631068 3.311406 4.125342 11.732344 1.531776 14 C 3.005332 5.364983 6.865021 10.069404 2.546714 15 C 1.297479 4.891498 6.463654 8.861477 2.529085 16 C 5.500759 4.151340 4.295950 12.857696 2.570216 17 C 5.440477 3.593334 4.419225 12.084298 2.544848 18 C 1.375787 5.981892 7.792346 6.859242 4.381872 19 C 6.831898 5.041407 4.743090 14.145600 3.860762 20 C 6.782830 4.580419 4.854479 13.433752 3.839953 21 C 6.063972 2.199277 1.324018 12.357141 3.507059 22 C 2.314894 6.420810 7.942128 7.768185 4.752871 23 C 7.360569 5.196239 4.986553 14.383585 4.326882 24 C 2.448881 6.707888 8.676387 5.391769 5.483908 25 C 6.430233 1.323550 1.353589 11.829805 4.039280 26 C 3.734631 7.908879 9.797724 4.832220 6.781083 27 C 2.827775 6.492918 8.628767 4.832619 5.528848 28 C 4.870016 8.770233 10.740968 3.509772 7.875787 29 C 4.211880 7.512595 9.682168 3.509991 6.822315 30 C 5.063326 8.595647 10.690710 2.592111 7.896360 31 C 6.457772 9.729977 11.842407 1.163507 9.212522 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997221 2.717272 4.209217 9.414368 2.165401 34 H 4.020358 3.298785 3.917584 11.044437 2.202767 35 H 2.764025 5.292033 7.051114 9.268235 2.818814 36 H 4.039423 5.459980 6.747357 11.021174 2.763028 37 H 3.252524 6.374582 7.829927 10.138491 3.497047 38 H 3.751701 1.945938 4.034373 9.612798 1.929712 39 H 5.198541 3.498037 4.753674 11.357116 2.708862 40 H 7.576365 5.866064 5.271758 15.004213 4.724331 41 H 7.518579 5.170317 5.458694 13.820472 4.711520 42 H 6.401219 3.227051 2.154068 12.969351 3.907831 43 H 3.358744 7.255679 8.681541 7.738353 5.766000 44 H 7.142042 2.102564 2.149592 12.017205 4.873372 45 H 4.093711 8.330665 10.071087 5.636206 7.081824 46 H 2.451914 5.724562 7.913596 5.653692 4.736400 47 H 5.836858 9.731925 11.644313 3.490803 8.861393 48 H 4.845714 7.640522 9.859490 3.491151 7.146724 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486599 17 C 3.560168 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402278 5.860725 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828856 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803384 2.523904 3.401644 5.991365 5.400266 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183846 6.521673 24 C 4.924325 5.525290 6.981922 5.317984 3.577937 25 C 5.570149 3.465557 4.006144 6.469603 6.135779 26 C 6.153823 6.678346 8.287734 6.582848 4.722095 27 C 5.200121 5.759631 6.970122 5.365733 4.115427 28 C 7.343972 7.804673 9.381882 7.655472 5.970182 29 C 6.561706 7.031595 8.235460 6.632395 5.500954 30 C 7.521939 7.961400 9.361823 7.679719 6.298334 31 C 8.895121 9.283979 10.655549 8.982846 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186896 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862451 3.710861 6.238007 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798237 7.183157 6.978520 45 H 6.339604 6.865976 8.569707 6.883021 4.849190 46 H 4.546134 5.144271 6.109899 4.615930 3.708382 47 H 8.285431 8.716962 10.374171 8.627432 6.868293 48 H 7.026938 7.458804 8.474953 6.967909 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838645 4.145975 4.710840 22 C 6.647813 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085136 25 C 4.601335 4.081842 7.278758 5.196789 4.729752 26 C 9.105952 9.076194 2.508230 10.472750 10.449038 27 C 8.052210 7.459979 2.478453 9.349469 8.834826 28 C 10.292109 10.056607 3.777494 11.648706 11.439541 29 C 9.368398 8.618603 3.758437 10.645416 9.979150 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610845 5.446874 5.718831 34 H 2.909497 4.161985 4.710924 4.189727 5.156945 35 H 4.552307 3.809457 4.074759 5.574074 4.968763 36 H 3.364314 2.985234 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982404 2.867092 4.857859 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346043 4.591603 7.107778 3.979087 5.090565 43 H 7.566524 8.278675 2.219611 8.920997 9.547907 44 H 5.482123 4.606844 7.994547 5.956910 5.141097 45 H 9.245348 9.484012 2.740932 10.617539 10.833433 46 H 7.273086 6.486960 2.665758 8.524202 7.850012 47 H 11.233638 11.093895 4.655401 12.600035 12.476183 48 H 9.695544 8.687893 4.628097 10.914035 10.011024 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857928 2.536433 9.744886 0.000000 25 C 2.089669 7.649414 5.229562 7.998830 0.000000 26 C 8.954572 3.030229 11.058679 1.403573 9.168615 27 C 7.979760 3.768081 9.669152 1.403586 7.765782 28 C 10.001075 4.411828 12.147706 2.425106 10.003209 29 C 9.135271 4.951210 10.891633 2.425922 8.729787 30 C 10.085395 5.212705 12.075194 2.799659 9.806318 31 C 11.320480 6.617607 13.334539 4.228263 10.891833 32 H 4.797424 4.233918 4.856190 5.688927 5.924343 33 H 3.247619 3.774733 6.101612 4.628406 3.889821 34 H 2.645932 4.495237 5.140690 5.978545 4.132535 35 H 6.304371 4.871088 5.720394 4.863598 6.451911 36 H 5.961849 5.803232 4.323605 6.375081 6.415183 37 H 6.875981 4.698002 5.949084 5.370873 7.496779 38 H 3.671568 5.579670 5.076561 5.535314 3.129968 39 H 4.555889 7.206189 3.375134 7.309504 4.105553 40 H 4.635722 8.529855 2.164046 9.964685 5.930758 41 H 5.521438 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920717 4.803141 8.245152 3.149571 43 H 7.583072 1.081193 9.807263 2.945888 8.443059 44 H 3.134987 8.478675 5.778043 8.577850 1.081206 45 H 9.134365 2.739040 11.322262 2.164495 9.572936 46 H 7.321169 4.028623 8.747720 2.148060 6.997901 47 H 10.884332 5.077078 13.148079 3.409861 10.945925 48 H 9.437027 5.892743 11.026517 3.411013 8.802492 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810461 6.134056 8.076500 7.512416 8.386174 33 H 5.729730 4.906714 6.823006 6.145769 7.004451 34 H 7.021980 6.424134 8.241433 7.736841 8.559422 35 H 6.186987 4.660439 7.124834 5.841025 6.979150 36 H 7.660824 6.340014 8.715103 7.573977 8.679954 37 H 6.510573 5.574519 7.607188 6.818798 7.744350 38 H 6.873977 5.161434 7.720618 6.237155 7.446337 39 H 8.703661 6.880738 9.574882 7.945425 9.240760 40 H 11.149289 10.189553 12.374642 11.513536 12.544624 41 H 11.132864 9.363529 12.047630 10.425978 11.728994 42 H 9.277118 8.527508 10.405617 9.741017 10.619100 43 H 2.927951 4.310997 4.259809 5.312142 5.292809 44 H 9.750300 8.194427 10.476593 9.039887 10.153695 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319148 3.301868 0.000000 34 H 9.922262 2.578395 1.778530 0.000000 35 H 8.218472 3.061681 4.287972 4.726966 0.000000 36 H 9.954877 2.501473 4.742704 4.520647 1.775697 37 H 9.050311 2.484130 4.905696 4.855743 1.774315 38 H 8.611332 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308756 4.507653 4.621861 3.489774 40 H 13.894238 4.521064 6.126064 4.663045 6.454482 41 H 12.859141 5.806976 6.570259 6.160508 5.525876 42 H 11.902047 4.726169 3.641577 2.544434 6.711303 43 H 6.626886 5.172553 4.590398 5.260760 5.933793 44 H 11.144838 6.857485 4.779710 5.184144 7.047405 45 H 4.583159 6.842907 5.942522 7.045548 6.646651 46 H 4.597876 5.562350 4.407710 5.911488 3.817333 47 H 2.673531 8.957455 7.718449 9.087717 8.140880 48 H 2.673378 8.041157 6.631866 8.262744 6.066190 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395806 0.000000 40 H 4.963721 6.182558 6.006876 4.954179 0.000000 41 H 4.503580 6.272917 4.732647 2.501317 4.303077 42 H 6.195784 7.015669 4.496993 5.225837 4.232030 43 H 6.849297 5.675185 6.556672 8.260947 9.374987 44 H 7.091291 8.242619 3.648783 4.462441 6.722096 45 H 7.969789 6.712195 7.409297 9.222963 11.206606 46 H 5.513285 4.975238 4.239779 5.852965 9.414973 47 H 9.700026 8.515732 8.756427 10.637378 13.289671 48 H 7.821506 7.238579 6.321501 7.909392 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411260 4.166686 9.274848 0.000000 45 H 11.589527 9.336361 2.281903 10.236979 0.000000 46 H 8.334109 7.931604 4.777171 7.398045 4.298749 47 H 13.104857 11.244282 4.716775 11.428459 2.459645 48 H 10.351437 10.131954 6.331938 8.992182 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059903067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517254132 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001206 -0.000001701 -0.000001306 2 9 0.000000788 -0.000001158 0.000000974 3 9 -0.000000627 0.000000894 0.000002588 4 8 -0.000000490 0.000000698 0.000000627 5 7 0.000000304 -0.000000588 0.000002420 6 7 0.000000099 -0.000000148 -0.000001366 7 7 -0.000000046 0.000000179 0.000002514 8 7 0.000000367 -0.000000620 0.000004038 9 7 -0.000000805 0.000001149 -0.000003258 10 6 -0.000000048 0.000000032 0.000000488 11 6 0.000000073 -0.000000181 -0.000000632 12 6 0.000000518 -0.000000710 0.000001173 13 6 -0.000000279 0.000000260 0.000001096 14 6 -0.000000380 0.000000520 -0.000001285 15 6 0.000000526 -0.000000592 -0.000001098 16 6 0.000000197 -0.000000326 0.000001204 17 6 -0.000000736 0.000001095 0.000001507 18 6 0.000000349 -0.000000741 -0.000001833 19 6 0.000000250 -0.000000152 0.000001921 20 6 -0.000000901 0.000001348 0.000001906 21 6 0.000000497 -0.000000740 0.000002971 22 6 0.000001111 -0.000001550 -0.000001799 23 6 -0.000000631 0.000000690 0.000002046 24 6 0.000000298 -0.000000306 -0.000002066 25 6 -0.000000365 0.000000351 0.000003645 26 6 0.000000662 -0.000000746 -0.000002658 27 6 -0.000000336 0.000000581 -0.000002034 28 6 0.000000283 -0.000000396 -0.000002970 29 6 -0.000000593 0.000000890 -0.000002095 30 6 -0.000000297 0.000000474 -0.000002768 31 6 -0.000000619 0.000000799 -0.000002955 32 1 0.000000536 -0.000000712 -0.000000582 33 1 0.000000559 -0.000000780 0.000000869 34 1 0.000000906 -0.000001296 0.000001048 35 1 -0.000000720 0.000001041 -0.000001276 36 1 -0.000000550 0.000000835 -0.000000854 37 1 -0.000000234 0.000000366 -0.000002022 38 1 -0.000000604 0.000000814 0.000001236 39 1 -0.000001130 0.000001585 0.000001293 40 1 0.000000405 -0.000000643 0.000001905 41 1 -0.000001431 0.000001982 0.000002160 42 1 0.000001060 -0.000001417 0.000002915 43 1 0.000001474 -0.000002083 -0.000002123 44 1 -0.000000516 0.000000701 0.000004104 45 1 0.000001025 -0.000001384 -0.000002944 46 1 -0.000000612 0.000000872 -0.000001371 47 1 0.000000555 -0.000000742 -0.000003440 48 1 -0.000001100 0.000001556 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 1.36D-11 DEPred=-8.39D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00134 0.00220 0.00354 0.00368 0.00638 Eigenvalues --- 0.00675 0.01020 0.01269 0.01473 0.01543 Eigenvalues --- 0.01829 0.01900 0.01927 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02239 Eigenvalues --- 0.02245 0.02258 0.02265 0.02282 0.02453 Eigenvalues --- 0.02507 0.02511 0.02798 0.03543 0.04049 Eigenvalues --- 0.04902 0.05077 0.05394 0.05633 0.05659 Eigenvalues --- 0.05681 0.05910 0.06293 0.06696 0.06891 Eigenvalues --- 0.07842 0.08489 0.08535 0.09208 0.12558 Eigenvalues --- 0.14227 0.14759 0.15522 0.15973 0.15998 Eigenvalues --- 0.16000 0.16007 0.16009 0.16012 0.16027 Eigenvalues --- 0.16056 0.16113 0.16200 0.16365 0.17182 Eigenvalues --- 0.17799 0.20294 0.20987 0.21787 0.21990 Eigenvalues --- 0.22556 0.22804 0.23163 0.23924 0.24194 Eigenvalues --- 0.24477 0.24730 0.24943 0.25010 0.25199 Eigenvalues --- 0.25386 0.25691 0.25924 0.26585 0.27386 Eigenvalues --- 0.28198 0.28716 0.30815 0.31834 0.32240 Eigenvalues --- 0.32867 0.33732 0.34257 0.34452 0.34463 Eigenvalues --- 0.34566 0.34625 0.34880 0.35136 0.35339 Eigenvalues --- 0.35365 0.35427 0.35481 0.35548 0.35556 Eigenvalues --- 0.35608 0.35905 0.36050 0.36179 0.36549 Eigenvalues --- 0.37023 0.41353 0.42169 0.42342 0.42436 Eigenvalues --- 0.43408 0.44804 0.45100 0.45829 0.46226 Eigenvalues --- 0.46581 0.46846 0.47332 0.47479 0.47720 Eigenvalues --- 0.48512 0.49635 0.49792 0.50094 0.52517 Eigenvalues --- 0.53055 0.53842 0.55516 0.56433 0.60991 Eigenvalues --- 0.63271 0.66869 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.39047995D-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: 0.35743 0.64257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 -0.00000 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-0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.570182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634612 2.626970 2 9 0 -3.562398 -1.014986 1.752426 3 9 0 -6.953967 -0.905609 -1.479311 4 8 0 -0.769887 0.274413 -1.204643 5 7 0 -2.137338 1.986086 0.763335 6 7 0 1.555955 -1.069000 0.257764 7 7 0 -1.854313 2.696414 -0.350231 8 7 0 -3.725086 3.486006 0.631363 9 7 0 8.612469 0.930588 -1.744880 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873335 -1.583192 0.304559 12 6 0 -1.380403 0.793585 1.067039 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536713 -0.889496 15 6 0 0.488937 -1.406941 0.914057 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655410 -0.964871 1.078218 19 6 0 -5.274557 -0.972007 0.160037 20 6 0 -4.752579 -0.369372 -2.133829 21 6 0 -3.259336 2.458869 1.324971 22 6 0 2.411235 -1.234814 2.402463 23 6 0 -5.660631 -0.748166 -1.155017 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835236 3.584357 -0.383869 26 6 0 5.139127 -0.645865 1.221775 27 6 0 3.981902 -0.108027 -0.832009 28 6 0 6.341863 -0.258909 0.652606 29 6 0 5.179290 0.280091 -1.412958 30 6 0 6.366927 0.207649 -0.670664 31 6 0 7.604541 0.605926 -1.262779 32 1 0 -1.531697 -2.009324 1.068491 33 1 0 -0.329674 1.063314 1.196388 34 1 0 -1.763206 0.383650 2.000259 35 1 0 -0.133375 -2.135629 -1.652287 36 1 0 -1.793944 -2.674869 -1.328517 37 1 0 -0.424958 -3.511923 -0.571090 38 1 0 -0.984558 1.224240 -1.279160 39 1 0 -2.686341 0.080423 -2.518310 40 1 0 -5.988808 -1.266201 0.920323 41 1 0 -5.089219 -0.205180 -3.151709 42 1 0 -3.685183 2.035975 2.223792 43 1 0 3.094480 -1.210521 3.240057 44 1 0 -2.900061 4.327743 -1.166289 45 1 0 5.137002 -1.019503 2.240730 46 1 0 3.056231 -0.054291 -1.394928 47 1 0 7.263716 -0.320186 1.221959 48 1 0 5.202740 0.640990 -2.436268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301645 0.000000 5 N 4.998376 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819706 7 N 5.870443 4.594911 6.344750 2.787847 1.350815 8 N 7.094321 4.641355 5.845246 4.734813 2.188177 9 N 9.345411 12.815764 15.676609 9.420777 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883537 3.513152 5.730097 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078319 5.079523 6.601701 25 C 7.016887 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725501 12.393799 6.453748 7.751405 27 C 4.966721 8.026104 10.984005 4.781696 6.661497 28 C 6.077430 9.993780 13.481186 7.369586 8.772065 29 C 6.285472 9.386905 12.191235 5.952826 7.821747 30 C 6.759673 10.293575 13.391768 7.157074 8.805778 31 C 8.184271 11.679868 14.638366 8.381188 10.045605 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380721 3.357084 2.058581 35 H 4.400364 4.960455 6.932773 2.532555 5.180698 36 H 4.822495 3.921078 5.457000 3.124468 5.120378 37 H 3.893419 4.634324 7.088420 3.854440 5.911095 38 H 5.145711 4.566169 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779753 3.089600 5.748986 4.832827 2.128672 43 H 2.449533 6.823877 11.105705 6.074020 6.612441 44 H 7.958824 6.123916 6.627225 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959608 8.008263 46 H 4.892905 7.391551 10.046687 3.844923 5.982842 47 H 6.781245 10.861348 14.483856 8.413128 9.690668 48 H 7.109329 9.854697 12.291999 6.109300 8.119328 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705920 12.821543 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570202 2.419505 3.596732 10.381867 1.549781 13 C 4.631070 3.311404 4.125342 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151338 4.295949 12.857699 2.570216 17 C 5.440477 3.593331 4.419226 12.084299 2.544849 18 C 1.375787 5.981896 7.792350 6.859242 4.381873 19 C 6.831900 5.041405 4.743088 14.145603 3.860762 20 C 6.782831 4.580416 4.854479 13.433752 3.839953 21 C 6.063977 2.199277 1.324018 12.357159 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986552 14.383586 4.326882 24 C 2.448881 6.707897 8.676396 5.391770 5.483910 25 C 6.430239 1.323550 1.353589 11.829827 4.039280 26 C 3.734633 7.908871 9.797715 4.832220 6.781081 27 C 2.827772 6.492951 8.628801 4.832619 5.528857 28 C 4.870017 8.770230 10.740964 3.509772 7.875785 29 C 4.211878 7.512628 9.682203 3.509991 6.822324 30 C 5.063325 8.595663 10.690726 2.592111 7.896364 31 C 6.457772 9.729995 11.842427 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414382 2.165401 34 H 4.020362 3.298785 3.917583 11.044449 2.202767 35 H 2.764023 5.292033 7.051115 9.268228 2.818814 36 H 4.039422 5.459979 6.747356 11.021167 2.763028 37 H 3.252520 6.374582 7.829927 10.138480 3.497047 38 H 3.751704 1.945939 4.034374 9.612807 1.929712 39 H 5.198541 3.498035 4.753676 11.357116 2.708862 40 H 7.576366 5.866062 5.271755 15.004216 4.724331 41 H 7.518579 5.170314 5.458694 13.820471 4.711520 42 H 6.401223 3.227051 2.154068 12.969368 3.907832 43 H 3.358744 7.255679 8.681540 7.738356 5.765999 44 H 7.142047 2.102564 2.149592 12.017229 4.873372 45 H 4.093715 8.330642 10.071061 5.636206 7.081818 46 H 2.451908 5.724615 7.913648 5.653692 4.736416 47 H 5.836860 9.731912 11.644298 3.490803 8.861389 48 H 4.845711 7.640571 9.859541 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525296 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678340 8.287732 6.582854 4.722097 27 C 5.200118 5.759653 6.970129 5.365718 4.115426 28 C 7.343973 7.804671 9.381881 7.655476 5.970183 29 C 6.561704 7.031617 8.235466 6.632380 5.500953 30 C 7.521939 7.961410 9.361825 7.679714 6.298334 31 C 8.895120 9.283990 10.655552 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339609 6.865959 8.569703 6.883036 4.849193 46 H 4.546129 5.144307 6.109909 4.615903 3.708379 47 H 8.285433 8.716953 10.374168 8.627440 6.868295 48 H 7.026934 7.458835 8.474962 6.967887 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838648 4.145974 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081841 7.278762 5.196785 4.729750 26 C 9.105951 9.076192 2.508231 10.472749 10.449037 27 C 8.052216 7.459982 2.478453 9.349474 8.834828 28 C 10.292109 10.056605 3.777494 11.648706 11.439540 29 C 9.368404 8.618607 3.758438 10.645421 9.979152 30 C 10.413025 9.855469 4.267171 11.730550 11.230192 31 C 11.752566 11.064294 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909498 4.161985 4.710928 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985233 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323929 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107781 3.979089 5.090568 43 H 7.566524 8.278674 2.219612 8.920998 9.547906 44 H 5.482121 4.606842 7.994551 5.956906 5.141094 45 H 9.245345 9.484009 2.740933 10.617537 10.833431 46 H 7.273096 6.486967 2.665758 8.524210 7.850017 47 H 11.233636 11.093892 4.655401 12.600033 12.476180 48 H 9.695554 8.687899 4.628098 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857935 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229559 7.998839 0.000000 26 C 8.954563 3.030228 11.058679 1.403573 9.168606 27 C 7.979790 3.768084 9.669155 1.403586 7.765816 28 C 10.001071 4.411828 12.147705 2.425106 10.003206 29 C 9.135302 4.951212 10.891636 2.425923 8.729824 30 C 10.085409 5.212707 12.075195 2.799659 9.806335 31 C 11.320497 6.617608 13.334540 4.228263 10.891853 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628414 3.889821 34 H 2.645932 4.495237 5.140690 5.978551 4.132535 35 H 6.304372 4.871088 5.720393 4.863595 6.451912 36 H 5.961849 5.803232 4.323604 6.375079 6.415182 37 H 6.875981 4.698003 5.949084 5.370869 7.496779 38 H 3.671569 5.579669 5.076560 5.535319 3.129969 39 H 4.555891 7.206188 3.375134 7.309504 4.105553 40 H 4.635721 8.529857 2.164046 9.964687 5.930755 41 H 5.521439 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920716 4.803143 8.245159 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778038 8.577859 1.081206 45 H 9.134340 2.739036 11.322261 2.164496 9.572911 46 H 7.321216 4.028627 8.747726 2.148060 6.997956 47 H 10.884318 5.077076 13.148077 3.409861 10.945911 48 H 9.437072 5.892746 11.026522 3.411013 8.802546 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729722 4.906742 6.823004 6.145796 7.004463 34 H 7.021975 6.424154 8.241432 7.736862 8.559432 35 H 6.186994 4.660421 7.124838 5.841009 6.979144 36 H 7.660831 6.340000 8.715106 7.573963 8.679948 37 H 6.510583 5.574496 7.607194 6.818776 7.744342 38 H 6.873971 5.161454 7.720615 6.237174 7.446345 39 H 8.703659 6.880741 9.574880 7.945428 9.240760 40 H 11.149289 10.189559 12.374642 11.513542 12.544627 41 H 11.132863 9.363530 12.047628 10.425979 11.728994 42 H 9.277109 8.527536 10.405613 9.741045 10.619113 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750291 8.194463 10.476590 9.039926 10.153713 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301867 0.000000 34 H 9.922273 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806977 6.570258 6.160508 5.525875 42 H 11.902062 4.726169 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144860 6.857484 4.779710 5.184143 7.047406 45 H 4.583158 6.842912 5.942501 7.045533 6.646667 46 H 4.597876 5.562344 4.407755 5.911520 3.817301 47 H 2.673531 8.957457 7.718439 9.087709 8.140889 48 H 2.673378 8.041153 6.631903 8.262772 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195784 7.015669 4.496994 5.225840 4.232032 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091290 8.242619 3.648784 4.462440 6.722092 45 H 7.969804 6.712219 7.409284 9.222960 11.206605 46 H 5.513261 4.975199 4.239814 5.852971 9.414980 47 H 9.700034 8.515745 8.756419 10.637374 13.289670 48 H 7.821485 7.238547 6.321530 7.909397 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585273 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336337 2.281893 10.236953 0.000000 46 H 8.334111 7.931646 4.777177 7.398102 4.298749 47 H 13.104854 11.244268 4.716773 11.428445 2.459645 48 H 10.351439 10.131995 6.331944 8.992240 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057595751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514946909 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001203 -0.000001694 -0.000001354 2 9 0.000000805 -0.000001157 0.000000975 3 9 -0.000000643 0.000000895 0.000002583 4 8 -0.000000527 0.000000750 0.000000564 5 7 0.000000409 -0.000000530 0.000002224 6 7 0.000000148 -0.000000170 -0.000001345 7 7 -0.000000185 0.000000201 0.000002611 8 7 0.000000290 -0.000000424 0.000003896 9 7 -0.000000762 0.000001159 -0.000003267 10 6 -0.000000030 0.000000048 0.000000550 11 6 0.000000161 -0.000000212 -0.000000588 12 6 0.000000486 -0.000000707 0.000001163 13 6 -0.000000194 0.000000268 0.000001111 14 6 -0.000000380 0.000000547 -0.000001233 15 6 0.000000405 -0.000000602 -0.000001100 16 6 0.000000218 -0.000000343 0.000001308 17 6 -0.000000797 0.000001104 0.000001414 18 6 0.000000531 -0.000000688 -0.000001766 19 6 0.000000090 -0.000000145 0.000001776 20 6 -0.000000957 0.000001325 0.000001937 21 6 0.000000562 -0.000000866 0.000003080 22 6 0.000001105 -0.000001534 -0.000001894 23 6 -0.000000508 0.000000695 0.000002096 24 6 0.000000204 -0.000000312 -0.000002124 25 6 -0.000000200 0.000000217 0.000003628 26 6 0.000000556 -0.000000767 -0.000002721 27 6 -0.000000342 0.000000542 -0.000001823 28 6 0.000000320 -0.000000393 -0.000003012 29 6 -0.000000633 0.000000918 -0.000002120 30 6 -0.000000285 0.000000450 -0.000002708 31 6 -0.000000618 0.000000817 -0.000002984 32 1 0.000000502 -0.000000707 -0.000000572 33 1 0.000000544 -0.000000784 0.000000858 34 1 0.000000905 -0.000001307 0.000001074 35 1 -0.000000719 0.000001046 -0.000001286 36 1 -0.000000576 0.000000826 -0.000000879 37 1 -0.000000228 0.000000350 -0.000002032 38 1 -0.000000580 0.000000801 0.000001253 39 1 -0.000001123 0.000001587 0.000001288 40 1 0.000000432 -0.000000638 0.000001916 41 1 -0.000001407 0.000001978 0.000002192 42 1 0.000000998 -0.000001470 0.000003009 43 1 0.000001472 -0.000002076 -0.000002138 44 1 -0.000000539 0.000000709 0.000004118 45 1 0.000001030 -0.000001420 -0.000002931 46 1 -0.000000612 0.000000896 -0.000001388 47 1 0.000000556 -0.000000757 -0.000003453 48 1 -0.000001089 0.000001573 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004118 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 8.19D-12 DEPred=-1.57D-11 R=-5.21D-01 Trust test=-5.21D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00155 0.00239 0.00337 0.00363 0.00630 Eigenvalues --- 0.00675 0.01019 0.01249 0.01478 0.01543 Eigenvalues --- 0.01826 0.01900 0.01927 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02236 Eigenvalues --- 0.02245 0.02257 0.02264 0.02280 0.02458 Eigenvalues --- 0.02508 0.02513 0.02795 0.03556 0.04039 Eigenvalues --- 0.04904 0.05065 0.05377 0.05626 0.05659 Eigenvalues --- 0.05682 0.05917 0.06294 0.06688 0.06891 Eigenvalues --- 0.07843 0.08492 0.08533 0.09197 0.12496 Eigenvalues --- 0.13824 0.14691 0.15561 0.15967 0.15995 Eigenvalues --- 0.16000 0.16005 0.16009 0.16011 0.16026 Eigenvalues --- 0.16053 0.16106 0.16177 0.16372 0.17197 Eigenvalues --- 0.17767 0.20305 0.20976 0.21845 0.21987 Eigenvalues --- 0.22533 0.22797 0.23044 0.23895 0.24198 Eigenvalues --- 0.24463 0.24738 0.24938 0.25012 0.25197 Eigenvalues --- 0.25396 0.25696 0.25885 0.26496 0.27358 Eigenvalues --- 0.28223 0.28736 0.30833 0.31797 0.32181 Eigenvalues --- 0.32856 0.33713 0.34245 0.34437 0.34453 Eigenvalues --- 0.34553 0.34585 0.34887 0.35049 0.35338 Eigenvalues --- 0.35366 0.35414 0.35478 0.35545 0.35553 Eigenvalues --- 0.35578 0.35904 0.36042 0.36166 0.36541 Eigenvalues --- 0.37035 0.41159 0.42069 0.42323 0.42495 Eigenvalues --- 0.43419 0.44772 0.44999 0.45788 0.46183 Eigenvalues --- 0.46563 0.46701 0.47135 0.47449 0.47675 Eigenvalues --- 0.48405 0.49572 0.49755 0.49978 0.52525 Eigenvalues --- 0.52875 0.53815 0.55261 0.56436 0.60976 Eigenvalues --- 0.63218 0.66861 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.06979797D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55434630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000348 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00596 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D13 1.94646 -0.00000 0.00000 -0.00000 -0.00000 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00000 -0.00000 -2.25698 D15 -0.18900 -0.00000 0.00000 -0.00000 -0.00000 -0.18900 D16 -0.02051 0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00000 0.00000 -2.99360 D19 0.15651 0.00000 0.00000 0.00000 0.00000 0.15651 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00000 -0.00000 -0.93555 D31 1.22204 -0.00000 0.00000 -0.00000 -0.00000 1.22204 D32 -3.01103 -0.00000 0.00000 -0.00000 -0.00000 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00000 -0.00000 -3.00615 D34 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00000 -0.00000 1.20156 D36 1.16988 0.00000 0.00000 -0.00000 -0.00000 1.16988 D37 -2.95571 0.00000 0.00000 -0.00000 -0.00000 -2.95571 D38 -0.90559 0.00000 0.00000 -0.00000 -0.00000 -0.90559 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17549 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 -0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 D64 -1.25060 -0.00000 0.00000 -0.00000 -0.00000 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-3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D89 -2.96708 -0.00000 0.00000 -0.00000 -0.00000 -2.96708 D90 0.17659 -0.00000 0.00000 -0.00000 -0.00000 0.17659 D91 0.18921 -0.00000 0.00000 -0.00000 -0.00000 0.18921 D92 -2.95030 -0.00000 0.00000 -0.00000 -0.00000 -2.95031 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13161 D102 0.02266 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.611106D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626970 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953965 -0.905611 -1.479314 4 8 0 -0.769887 0.274416 -1.204641 5 7 0 -2.137341 1.986086 0.763338 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854315 2.696416 -0.350228 8 7 0 -3.725090 3.486004 0.631366 9 7 0 8.612471 0.930582 -1.744883 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583191 0.304559 12 6 0 -1.380404 0.793586 1.067041 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802353 -2.536710 -0.889497 15 6 0 0.488937 -1.406939 0.914057 16 6 0 -3.934269 -0.801754 0.468436 17 6 0 -3.417886 -0.209611 -1.772298 18 6 0 2.655411 -0.964870 1.078218 19 6 0 -5.274557 -0.972009 0.160035 20 6 0 -4.752578 -0.369371 -2.133830 21 6 0 -3.259339 2.458868 1.324973 22 6 0 2.411236 -1.234812 2.402463 23 6 0 -5.660630 -0.748167 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835239 3.584357 -0.383866 26 6 0 5.139127 -0.645861 1.221776 27 6 0 3.981904 -0.108032 -0.832012 28 6 0 6.341864 -0.258907 0.652607 29 6 0 5.179292 0.280084 -1.412960 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604542 0.605921 -1.262781 32 1 0 -1.531697 -2.009324 1.068490 33 1 0 -0.329675 1.063316 1.196390 34 1 0 -1.763208 0.383649 2.000261 35 1 0 -0.133374 -2.135625 -1.652287 36 1 0 -1.793943 -2.674867 -1.328518 37 1 0 -0.424956 -3.511921 -0.571092 38 1 0 -0.984559 1.224243 -1.279157 39 1 0 -2.686340 0.080426 -2.518310 40 1 0 -5.988808 -1.266205 0.920320 41 1 0 -5.089218 -0.205178 -3.151710 42 1 0 -3.685187 2.035972 2.223793 43 1 0 3.094480 -1.210518 3.240057 44 1 0 -2.900065 4.327744 -1.166286 45 1 0 5.137001 -1.019495 2.240732 46 1 0 3.056234 -0.054299 -1.394931 47 1 0 7.263716 -0.320181 1.221960 48 1 0 5.202743 0.640979 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546390 4.266723 6.301646 0.000000 5 N 4.998374 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819708 7 N 5.870442 4.594912 6.344750 2.787847 1.350815 8 N 7.094320 4.641355 5.845244 4.734812 2.188177 9 N 9.345411 12.815766 15.676609 9.420778 11.088901 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593844 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112571 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298830 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558642 21 C 5.883536 3.513152 5.730096 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040685 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078320 5.079523 6.601704 25 C 7.016886 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453747 7.751406 27 C 4.966721 8.026106 10.984005 4.781698 6.661503 28 C 6.077430 9.993781 13.481186 7.369586 8.772067 29 C 6.285472 9.386907 12.191235 5.952828 7.821754 30 C 6.759673 10.293577 13.391768 7.157074 8.805782 31 C 8.184271 11.679870 14.638366 8.381189 10.045611 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242720 3.883171 7.410619 2.565365 2.075257 34 H 3.292182 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.456999 3.124469 5.120378 37 H 3.893420 4.634323 7.088419 3.854440 5.911095 38 H 5.145709 4.566169 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779752 3.089599 5.748984 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074019 6.612441 44 H 7.958823 6.123916 6.627224 4.579148 3.128667 45 H 4.435732 8.713095 12.650818 6.959607 8.008262 46 H 4.892906 7.391553 10.046688 3.844926 5.982851 47 H 6.781245 10.861349 14.483856 8.413127 9.690669 48 H 7.109329 9.854700 12.292000 6.109303 8.119337 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705926 12.821551 0.000000 10 C 3.190634 2.945205 4.382875 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311404 4.125341 11.732348 1.531776 14 C 3.005329 5.364983 6.865020 10.069395 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295948 12.857701 2.570216 17 C 5.440477 3.593331 4.419224 12.084299 2.544849 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041405 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854477 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357166 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986550 14.383586 4.326882 24 C 2.448881 6.707900 8.676399 5.391770 5.483911 25 C 6.430241 1.323550 1.353589 11.829834 4.039280 26 C 3.734633 7.908872 9.797716 4.832220 6.781081 27 C 2.827772 6.492958 8.628808 4.832619 5.528859 28 C 4.870017 8.770232 10.740967 3.509772 7.875786 29 C 4.211878 7.512636 9.682211 3.509991 6.822326 30 C 5.063325 8.595668 10.690732 2.592111 7.896366 31 C 6.457772 9.730000 11.842434 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997230 2.717273 4.209218 9.414388 2.165401 34 H 4.020364 3.298785 3.917583 11.044453 2.202767 35 H 2.764023 5.292033 7.051114 9.268226 2.818814 36 H 4.039421 5.459980 6.747355 11.021165 2.763028 37 H 3.252519 6.374582 7.829926 10.138476 3.497047 38 H 3.751706 1.945939 4.034374 9.612810 1.929712 39 H 5.198541 3.498035 4.753674 11.357116 2.708862 40 H 7.576367 5.866062 5.271755 15.004217 4.724331 41 H 7.518579 5.170313 5.458693 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969374 3.907832 43 H 3.358744 7.255678 8.681540 7.738356 5.765999 44 H 7.142049 2.102564 2.149592 12.017236 4.873371 45 H 4.093715 8.330641 10.071060 5.636206 7.081817 46 H 2.451908 5.724624 7.913657 5.653692 4.736419 47 H 5.836860 9.731913 11.644300 3.490803 8.861389 48 H 4.845710 7.640581 9.859552 3.491151 7.146740 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074035 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678341 8.287733 6.582855 4.722097 27 C 5.200118 5.759659 6.970130 5.365715 4.115426 28 C 7.343973 7.804673 9.381881 7.655476 5.970183 29 C 6.561703 7.031622 8.235468 6.632377 5.500953 30 C 7.521939 7.961414 9.361826 7.679712 6.298334 31 C 8.895120 9.283994 10.655553 8.982837 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339610 6.865959 8.569703 6.883038 4.849194 46 H 4.546128 5.144314 6.109911 4.615899 3.708378 47 H 8.285433 8.716955 10.374168 8.627440 6.868295 48 H 7.026934 7.458842 8.474964 6.967883 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091332 6.838651 4.145974 4.710839 22 C 6.647814 7.242812 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467749 9.231646 9.085137 25 C 4.601332 4.081840 7.278764 5.196785 4.729749 26 C 9.105951 9.076192 2.508231 10.472750 10.449036 27 C 8.052218 7.459983 2.478453 9.349475 8.834829 28 C 10.292109 10.056605 3.777494 11.648707 11.439539 29 C 9.368406 8.618607 3.758438 10.645422 9.979152 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909498 4.161985 4.710930 4.189727 5.156945 35 H 4.552306 3.809455 4.074757 5.574072 4.968761 36 H 3.364312 2.985233 5.339777 4.150926 3.836321 37 H 4.554219 4.615818 4.323928 5.523072 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591605 7.107783 3.979088 5.090567 43 H 7.566525 8.278674 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994553 5.956906 5.141092 45 H 9.245345 9.484009 2.740933 10.617537 10.833431 46 H 7.273098 6.486968 2.665758 8.524211 7.850017 47 H 11.233637 11.093891 4.655401 12.600034 12.476180 48 H 9.695556 8.687900 4.628097 10.914044 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857939 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229558 7.998842 0.000000 26 C 8.954565 3.030227 11.058679 1.403573 9.168607 27 C 7.979797 3.768084 9.669156 1.403586 7.765824 28 C 10.001074 4.411828 12.147705 2.425106 10.003208 29 C 9.135309 4.951212 10.891637 2.425923 8.729832 30 C 10.085415 5.212707 12.075195 2.799659 9.806341 31 C 11.320503 6.617608 13.334540 4.228263 10.891860 32 H 4.797423 4.233919 4.856192 5.688926 5.924342 33 H 3.247619 3.774731 6.101612 4.628418 3.889822 34 H 2.645932 4.495238 5.140690 5.978554 4.132535 35 H 6.304372 4.871089 5.720391 4.863595 6.451912 36 H 5.961848 5.803232 4.323603 6.375078 6.415182 37 H 6.875980 4.698003 5.949083 5.370867 7.496778 38 H 3.671569 5.579668 5.076559 5.535320 3.129969 39 H 4.555890 7.206187 3.375134 7.309503 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930755 41 H 5.521438 9.389664 2.146654 9.745894 5.205954 42 H 1.080770 6.920717 4.803142 8.245162 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478674 5.778038 8.577862 1.081206 45 H 9.134340 2.739036 11.322261 2.164496 9.572909 46 H 7.321225 4.028627 8.747727 2.148060 6.997965 47 H 10.884320 5.077076 13.148077 3.409861 10.945912 48 H 9.437082 5.892746 11.026523 3.411013 8.802556 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512413 8.386173 33 H 5.729724 4.906749 6.823006 6.145802 7.004468 34 H 7.021977 6.424160 8.241434 7.736867 8.559436 35 H 6.186995 4.660418 7.124838 5.841006 6.979143 36 H 7.660831 6.339998 8.715106 7.573961 8.679947 37 H 6.510583 5.574491 7.607193 6.818771 7.744339 38 H 6.873971 5.161458 7.720616 6.237178 7.446347 39 H 8.703658 6.880741 9.574880 7.945428 9.240760 40 H 11.149289 10.189560 12.374643 11.513543 12.544628 41 H 11.132862 9.363530 12.047628 10.425978 11.728993 42 H 9.277111 8.527543 10.405616 9.741053 10.619119 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750292 8.194470 10.476592 9.039934 10.153719 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525874 42 H 11.902068 4.726168 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590397 5.260761 5.933793 44 H 11.144866 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842912 5.942500 7.045533 6.646669 46 H 4.597876 5.562344 4.407765 5.911526 3.817296 47 H 2.673531 8.957457 7.718440 9.087711 8.140889 48 H 2.673378 8.041153 6.631912 8.262779 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496994 5.225839 4.232031 43 H 6.849298 5.675186 6.556670 8.260945 9.374989 44 H 7.091290 8.242619 3.648784 4.462438 6.722092 45 H 7.969805 6.712221 7.409283 9.222959 11.206605 46 H 5.513257 4.975193 4.239820 5.852972 9.414982 47 H 9.700035 8.515745 8.756419 10.637374 13.289671 48 H 7.821481 7.238540 6.321535 7.909398 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411255 4.166685 9.274847 0.000000 45 H 11.589525 9.336336 2.281892 10.236951 0.000000 46 H 8.334111 7.931655 4.777178 7.398112 4.298749 47 H 13.104854 11.244270 4.716772 11.428446 2.459644 48 H 10.351439 10.132004 6.331945 8.992252 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057046208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514397346 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001196 -0.000001699 -0.000001370 2 9 0.000000814 -0.000001156 0.000000997 3 9 -0.000000622 0.000000902 0.000002594 4 8 -0.000000545 0.000000739 0.000000538 5 7 0.000000428 -0.000000499 0.000002158 6 7 0.000000190 -0.000000151 -0.000001350 7 7 -0.000000223 0.000000211 0.000002603 8 7 0.000000267 -0.000000373 0.000003901 9 7 -0.000000818 0.000001147 -0.000003239 10 6 0.000000010 0.000000046 0.000000576 11 6 0.000000172 -0.000000202 -0.000000596 12 6 0.000000477 -0.000000706 0.000001170 13 6 -0.000000146 0.000000276 0.000001097 14 6 -0.000000373 0.000000545 -0.000001236 15 6 0.000000373 -0.000000617 -0.000001069 16 6 0.000000180 -0.000000357 0.000001342 17 6 -0.000000834 0.000001104 0.000001364 18 6 0.000000571 -0.000000676 -0.000001775 19 6 0.000000053 -0.000000136 0.000001739 20 6 -0.000000974 0.000001313 0.000001963 21 6 0.000000559 -0.000000895 0.000003133 22 6 0.000001116 -0.000001533 -0.000001912 23 6 -0.000000493 0.000000700 0.000002086 24 6 0.000000210 -0.000000311 -0.000002125 25 6 -0.000000129 0.000000147 0.000003619 26 6 0.000000443 -0.000000790 -0.000002737 27 6 -0.000000390 0.000000505 -0.000001723 28 6 0.000000297 -0.000000471 -0.000002804 29 6 -0.000000821 0.000000931 -0.000002219 30 6 -0.000000382 0.000000427 -0.000002670 31 6 -0.000000260 0.000000930 -0.000003156 32 1 0.000000492 -0.000000708 -0.000000564 33 1 0.000000540 -0.000000784 0.000000857 34 1 0.000000903 -0.000001313 0.000001076 35 1 -0.000000722 0.000001045 -0.000001282 36 1 -0.000000582 0.000000827 -0.000000881 37 1 -0.000000229 0.000000350 -0.000002030 38 1 -0.000000574 0.000000811 0.000001260 39 1 -0.000001114 0.000001582 0.000001293 40 1 0.000000440 -0.000000634 0.000001919 41 1 -0.000001400 0.000001976 0.000002198 42 1 0.000000986 -0.000001471 0.000003026 43 1 0.000001465 -0.000002075 -0.000002149 44 1 -0.000000544 0.000000718 0.000004109 45 1 0.000001044 -0.000001421 -0.000002954 46 1 -0.000000594 0.000000905 -0.000001391 47 1 0.000000606 -0.000000754 -0.000003454 48 1 -0.000001063 0.000001595 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000032 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 Trust test= 0.00D+00 RLast= 8.56D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00158 0.00260 0.00326 0.00385 0.00635 Eigenvalues --- 0.00674 0.01012 0.01248 0.01484 0.01544 Eigenvalues --- 0.01830 0.01898 0.01928 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02177 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02237 Eigenvalues --- 0.02245 0.02258 0.02266 0.02280 0.02446 Eigenvalues --- 0.02507 0.02511 0.02797 0.03557 0.04027 Eigenvalues --- 0.04898 0.05033 0.05374 0.05631 0.05658 Eigenvalues --- 0.05682 0.05918 0.06294 0.06691 0.06902 Eigenvalues --- 0.07834 0.08485 0.08530 0.09206 0.12501 Eigenvalues --- 0.14030 0.14716 0.15479 0.15972 0.15998 Eigenvalues --- 0.16000 0.16006 0.16009 0.16012 0.16030 Eigenvalues --- 0.16053 0.16110 0.16187 0.16370 0.17179 Eigenvalues --- 0.17786 0.20278 0.20992 0.21703 0.21962 Eigenvalues --- 0.22537 0.22782 0.23081 0.23906 0.24191 Eigenvalues --- 0.24412 0.24732 0.24945 0.25016 0.25179 Eigenvalues --- 0.25402 0.25678 0.25905 0.26540 0.27380 Eigenvalues --- 0.28214 0.28713 0.30792 0.31788 0.32204 Eigenvalues --- 0.32848 0.33710 0.34254 0.34451 0.34457 Eigenvalues --- 0.34567 0.34617 0.34885 0.35117 0.35339 Eigenvalues --- 0.35363 0.35425 0.35481 0.35539 0.35551 Eigenvalues --- 0.35591 0.35904 0.36034 0.36136 0.36546 Eigenvalues --- 0.37029 0.41329 0.41992 0.42347 0.42396 Eigenvalues --- 0.43426 0.44781 0.45027 0.45768 0.46213 Eigenvalues --- 0.46577 0.46815 0.47256 0.47472 0.47693 Eigenvalues --- 0.48534 0.49527 0.49780 0.50017 0.52565 Eigenvalues --- 0.52738 0.53801 0.55281 0.56433 0.61017 Eigenvalues --- 0.63235 0.66798 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.00569642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58475652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.960757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634631 2.626967 2 9 0 -3.562393 -1.014972 1.752433 3 9 0 -6.953973 -0.905602 -1.479292 4 8 0 -0.769888 0.274397 -1.204654 5 7 0 -2.137323 1.986086 0.763321 6 7 0 1.555951 -1.069004 0.257764 7 7 0 -1.854300 2.696407 -0.350250 8 7 0 -3.725064 3.486014 0.631349 9 7 0 8.612459 0.930626 -1.744864 10 6 0 -1.497531 -0.216587 -0.102440 11 6 0 -0.873338 -1.583200 0.304558 12 6 0 -1.380392 0.793583 1.067028 13 6 0 -2.971692 -0.418617 -0.466267 14 6 0 -0.802360 -2.536725 -0.889494 15 6 0 0.488934 -1.406951 0.914055 16 6 0 -3.934269 -0.801746 0.468444 17 6 0 -3.417891 -0.209623 -1.772296 18 6 0 2.655407 -0.964879 1.078218 19 6 0 -5.274558 -0.971996 0.160050 20 6 0 -4.752586 -0.369378 -2.133822 21 6 0 -3.259316 2.458879 1.324959 22 6 0 2.411233 -1.234831 2.402461 23 6 0 -5.660636 -0.748162 -1.155004 24 6 0 3.942447 -0.572231 0.492007 25 6 0 -2.835218 3.584355 -0.383889 26 6 0 5.139125 -0.645886 1.221770 27 6 0 3.981893 -0.107998 -0.831997 28 6 0 6.341860 -0.258921 0.652605 29 6 0 5.179279 0.280129 -1.412942 30 6 0 6.366919 0.207668 -0.670655 31 6 0 7.604532 0.605955 -1.262766 32 1 0 -1.531702 -2.009327 1.068491 33 1 0 -0.329661 1.063308 1.196371 34 1 0 -1.763194 0.383655 2.000252 35 1 0 -0.133377 -2.135647 -1.652285 36 1 0 -1.793950 -2.674878 -1.328516 37 1 0 -0.424969 -3.511936 -0.571083 38 1 0 -0.984555 1.224225 -1.279174 39 1 0 -2.686347 0.080405 -2.518313 40 1 0 -5.988808 -1.266182 0.920340 41 1 0 -5.089229 -0.205192 -3.151702 42 1 0 -3.685161 2.035991 2.223784 43 1 0 3.094479 -1.210540 3.240055 44 1 0 -2.900042 4.327737 -1.166313 45 1 0 5.137003 -1.019549 2.240716 46 1 0 3.056220 -0.054246 -1.394910 47 1 0 7.263716 -0.320214 1.221952 48 1 0 5.202726 0.641052 -2.436244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770164 4.686025 0.000000 4 O 4.546400 4.266723 6.301645 0.000000 5 N 4.998384 3.466341 6.049073 2.944942 0.000000 6 N 2.562184 5.332392 8.686937 3.058255 4.819693 7 N 5.870454 4.594910 6.344752 2.787846 1.350815 8 N 7.094329 4.641354 5.845250 4.734813 2.188177 9 N 9.345411 12.815751 15.676609 9.420770 11.088860 10 C 3.816031 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593854 2.915782 6.358914 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952695 4.112577 6.391461 2.828920 4.996973 15 C 1.749285 4.155692 7.834305 2.983370 4.293326 16 C 5.234478 1.353656 3.594868 3.737733 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254448 9.944072 4.298832 5.637164 19 C 6.553960 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558645 21 C 5.883544 3.513151 5.730100 4.167512 1.340835 22 C 1.712618 6.012910 10.143150 5.040693 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622816 11.078318 5.079522 6.601682 25 C 7.016897 5.123131 6.190619 3.986861 2.087489 26 C 4.703081 8.725494 12.393798 6.453751 7.751397 27 C 4.966719 8.026091 10.984004 4.781686 6.661459 28 C 6.077429 9.993772 13.481186 7.369587 8.772051 29 C 6.285471 9.386891 12.191234 5.952816 7.821706 30 C 6.759672 10.293564 13.391768 7.157069 8.805748 31 C 8.184271 11.679856 14.638366 8.381182 10.045573 32 H 2.797563 2.362250 6.091833 3.311034 4.052559 33 H 3.242734 3.883170 7.410620 2.565366 2.075257 34 H 3.292187 2.292311 6.380721 3.357084 2.058581 35 H 4.400360 4.960460 6.932782 2.532554 5.180698 36 H 4.822492 3.921087 5.457006 3.124463 5.120378 37 H 3.893411 4.634327 7.088422 3.854439 5.911095 38 H 5.145721 4.566169 6.341148 0.976631 2.465987 39 H 6.426539 4.495174 4.501601 2.331555 3.834341 40 H 6.972094 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370554 42 H 5.779758 3.089599 5.748989 4.832827 2.128672 43 H 2.449533 6.823870 11.105702 6.074028 6.612441 44 H 7.958835 6.123915 6.627228 4.579148 3.128667 45 H 4.435732 8.713090 12.650816 6.959615 8.008268 46 H 4.892904 7.391536 10.046686 3.844906 5.982792 47 H 6.781245 10.861341 14.483856 8.413131 9.690660 48 H 7.109328 9.854681 12.291999 6.109286 8.119277 6 7 8 9 10 6 N 0.000000 7 N 5.116426 0.000000 8 N 6.984044 2.255388 0.000000 9 N 7.602851 10.705885 12.821500 0.000000 10 C 3.190629 2.945205 4.382876 10.306578 0.000000 11 C 2.483552 4.439155 5.825467 10.024959 1.556565 12 C 3.570190 2.419505 3.596732 10.381840 1.549781 13 C 4.631067 3.311404 4.125345 11.732341 1.531776 14 C 3.005335 5.364982 6.865023 10.069409 2.546714 15 C 1.297479 4.891499 6.463652 8.861477 2.529085 16 C 5.500757 4.151338 4.295950 12.857691 2.570216 17 C 5.440477 3.593333 4.419230 12.084298 2.544849 18 C 1.375787 5.981889 7.792339 6.859242 4.381870 19 C 6.831897 5.041405 4.743091 14.145597 3.860762 20 C 6.782831 4.580418 4.854484 13.433753 3.839953 21 C 6.063964 2.199276 1.324018 12.357120 3.507061 22 C 2.314894 6.420812 7.942125 7.768186 4.752871 23 C 7.360569 5.196237 4.986556 14.383585 4.326882 24 C 2.448881 6.707881 8.676375 5.391770 5.483904 25 C 6.430228 1.323550 1.353589 11.829786 4.039280 26 C 3.734632 7.908866 9.797706 4.832221 6.781079 27 C 2.827774 6.492913 8.628759 4.832619 5.528845 28 C 4.870016 8.770218 10.740947 3.509772 7.875781 29 C 4.211879 7.512586 9.682156 3.509992 6.822311 30 C 5.063326 8.595634 10.690692 2.592112 7.896356 31 C 6.457772 9.729962 11.842387 1.163507 9.212517 32 H 3.327926 4.925529 5.933018 10.929881 2.141533 33 H 2.997211 2.717273 4.209217 9.414350 2.165401 34 H 4.020349 3.298785 3.917584 11.044421 2.202767 35 H 2.764026 5.292033 7.051117 9.268239 2.818815 36 H 4.039425 5.459977 6.747359 11.021178 2.763027 37 H 3.252530 6.374581 7.829928 10.138502 3.497047 38 H 3.751700 1.945938 4.034374 9.612791 1.929712 39 H 5.198542 3.498038 4.753680 11.357118 2.708862 40 H 7.576364 5.866061 5.271757 15.004209 4.724331 41 H 7.518580 5.170316 5.458701 13.820475 4.711520 42 H 6.401211 3.227051 2.154068 12.969328 3.907833 43 H 3.358744 7.255683 8.681539 7.738354 5.766001 44 H 7.142037 2.102564 2.149592 12.017187 4.873372 45 H 4.093712 8.330651 10.071067 5.636206 7.081819 46 H 2.451911 5.724562 7.913594 5.653693 4.736399 47 H 5.836859 9.731908 11.644289 3.490803 8.861387 48 H 4.845713 7.640515 9.859481 3.491152 7.146721 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891389 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829230 4.486598 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665093 4.402271 5.860724 4.277703 2.217201 19 C 4.445806 4.370859 2.449836 4.852883 5.828855 20 C 4.740003 4.792662 2.440234 4.674401 6.151393 21 C 4.803385 2.523904 3.401647 5.991368 5.400264 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074035 5.063091 2.795242 5.183849 6.521673 24 C 4.924325 5.525280 6.981920 5.317986 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153824 6.678333 8.287731 6.582853 4.722096 27 C 5.200120 5.759622 6.970121 5.365734 4.115427 28 C 7.343973 7.804659 9.381878 7.655478 5.970182 29 C 6.561705 7.031584 8.235459 6.632396 5.500954 30 C 7.521939 7.961387 9.361820 7.679723 6.298334 31 C 8.895121 9.283965 10.655546 8.982850 7.708571 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187423 2.617629 34 H 2.745130 1.088800 2.861438 4.219295 3.075414 35 H 2.163787 4.186896 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744755 3.881857 2.131041 3.612731 4.906709 40 H 5.162144 5.049916 3.426957 5.638175 6.479275 41 H 5.623022 5.705322 3.426524 5.378743 7.006462 42 H 4.968735 2.862450 3.710864 6.238010 5.567074 43 H 4.949706 5.363117 7.152790 5.830720 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339606 6.865962 8.569704 6.883028 4.849191 46 H 4.546132 5.144267 6.109899 4.615927 3.708380 47 H 8.285432 8.716946 10.374167 8.627439 6.868294 48 H 7.026937 7.458795 8.474952 6.967909 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619839 6.751355 0.000000 19 C 1.385810 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091337 6.838636 4.145976 4.710845 22 C 6.647810 7.242814 1.373359 8.010548 8.523331 23 C 2.370401 2.387672 8.613409 1.388713 1.387846 24 C 7.880094 7.709289 1.467749 9.231641 9.085137 25 C 4.601333 4.081844 7.278753 5.196787 4.729754 26 C 9.105947 9.076194 2.508230 10.472746 10.449038 27 C 8.052208 7.459980 2.478453 9.349467 8.834828 28 C 10.292104 10.056606 3.777494 11.648702 11.439541 29 C 9.368395 8.618604 3.758437 10.645414 9.979152 30 C 10.413018 9.855469 4.267171 11.730545 11.230193 31 C 11.752558 11.064294 5.695749 13.053172 12.426116 32 H 2.755111 3.855738 4.315420 3.988771 4.828906 33 H 4.123287 4.468837 3.610836 5.446873 5.718831 34 H 2.909497 4.161985 4.710915 4.189727 5.156945 35 H 4.552313 3.809462 4.074759 5.574081 4.968769 36 H 3.364320 2.985232 5.339779 4.150936 3.836322 37 H 4.554222 4.615818 4.323935 5.523076 5.571902 38 H 3.982403 2.867092 4.857859 5.029800 4.179479 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846461 2.167060 8.857129 3.404414 1.084604 42 H 3.346046 4.591609 7.107767 3.979092 5.090572 43 H 7.566520 8.278676 2.219611 8.920993 9.547907 44 H 5.482121 4.606845 7.994544 5.956907 5.141098 45 H 9.245342 9.484011 2.740932 10.617535 10.833433 46 H 7.273085 6.486962 2.665757 8.524202 7.850015 47 H 11.233633 11.093894 4.655401 12.600031 12.476182 48 H 9.695543 8.687895 4.628097 10.914035 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711864 8.834448 0.000000 24 C 7.857915 2.536433 9.744886 0.000000 25 C 2.089669 7.649415 5.229561 7.998821 0.000000 26 C 8.954553 3.030228 11.058678 1.403573 9.168600 27 C 7.979751 3.768082 9.669152 1.403586 7.765776 28 C 10.001054 4.411828 12.147704 2.425106 10.003192 29 C 9.135258 4.951210 10.891633 2.425922 8.729778 30 C 10.085377 5.212705 12.075193 2.799659 9.806303 31 C 11.320460 6.617607 13.334538 4.228263 10.891816 32 H 4.797425 4.233918 4.856188 5.688927 5.924343 33 H 3.247619 3.774732 6.101613 4.628394 3.889821 34 H 2.645932 4.495232 5.140691 5.978533 4.132535 35 H 6.304374 4.871086 5.720401 4.863600 6.451914 36 H 5.961852 5.803231 4.323609 6.375083 6.415182 37 H 6.875982 4.698002 5.949086 5.370880 7.496779 38 H 3.671569 5.579675 5.076560 5.535313 3.129968 39 H 4.555895 7.206191 3.375134 7.309506 4.105557 40 H 4.635723 8.529851 2.164046 9.964681 5.930755 41 H 5.521444 9.389665 2.146654 9.745897 5.205960 42 H 1.080770 6.920710 4.803147 8.245137 3.149570 43 H 7.583069 1.081193 9.807261 2.945889 8.443061 44 H 3.134987 8.478677 5.778041 8.577842 1.081206 45 H 9.134344 2.739038 11.322260 2.164495 9.572919 46 H 7.321166 4.028624 8.747722 2.148060 6.997901 47 H 10.884308 5.077077 13.148077 3.409862 10.945905 48 H 9.437017 5.892744 11.026519 3.411013 8.802485 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810463 6.134055 8.076501 7.512416 8.386174 33 H 5.729714 4.906703 6.822989 6.145755 7.004434 34 H 7.021965 6.424124 8.241417 7.736830 8.559407 35 H 6.186991 4.660438 7.124838 5.841026 6.979153 36 H 7.660829 6.340013 8.715108 7.573977 8.679956 37 H 6.510584 5.574522 7.607200 6.818804 7.744360 38 H 6.873973 5.161433 7.720612 6.237152 7.446332 39 H 8.703662 6.880740 9.574883 7.945427 9.240761 40 H 11.149284 10.189551 12.374637 11.513534 12.544620 41 H 11.132866 9.363532 12.047632 10.425981 11.728997 42 H 9.277097 8.527497 10.405594 9.741003 10.619080 43 H 2.927949 4.310999 4.259808 5.312143 5.292810 44 H 9.750287 8.194422 10.476577 9.039878 10.153680 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319131 3.301870 0.000000 34 H 9.922247 2.578396 1.778530 0.000000 35 H 8.218475 3.061681 4.287969 4.726965 0.000000 36 H 9.954881 2.501474 4.742703 4.520648 1.775697 37 H 9.050322 2.484129 4.905695 4.855743 1.774315 38 H 8.611326 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308753 4.507654 4.621862 3.489777 40 H 13.894234 4.521063 6.126064 4.663045 6.454490 41 H 12.859144 5.806972 6.570259 6.160509 5.525882 42 H 11.902025 4.726171 3.641575 2.544434 6.711307 43 H 6.626887 5.172553 4.590399 5.260756 5.933790 44 H 11.144821 6.857484 4.779710 5.184144 7.047406 45 H 4.583159 6.842909 5.942505 7.045532 6.646656 46 H 4.597877 5.562348 4.407704 5.911482 3.817329 47 H 2.673531 8.957456 7.718430 9.087699 8.140885 48 H 2.673378 8.041156 6.631855 8.262735 6.066189 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982532 4.821385 0.000000 39 H 3.131066 4.670166 2.395806 0.000000 40 H 4.963729 6.182561 6.006874 4.954179 0.000000 41 H 4.503578 6.272916 4.732646 2.501317 4.303076 42 H 6.195789 7.015671 4.496994 5.225843 4.232033 43 H 6.849297 5.675184 6.556678 8.260950 9.374982 44 H 7.091288 8.242619 3.648783 4.462444 6.722093 45 H 7.969796 6.712209 7.409293 9.222964 11.206601 46 H 5.513281 4.975237 4.239781 5.852968 9.414972 47 H 9.700033 8.515746 8.756420 10.637379 13.289666 48 H 7.821504 7.238583 6.321499 7.909395 11.838692 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432562 7.585268 0.000000 44 H 5.411262 4.166686 9.274852 0.000000 45 H 11.589528 9.336338 2.281899 10.236963 0.000000 46 H 8.334113 7.931599 4.777173 7.398047 4.298749 47 H 13.104858 11.244256 4.716774 11.428440 2.459645 48 H 10.351442 10.131943 6.331940 8.992176 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3062142534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2519493683 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001236 -0.000001693 -0.000001310 2 9 0.000000779 -0.000001161 0.000000960 3 9 -0.000000770 0.000000881 0.000002534 4 8 -0.000000449 0.000000743 0.000000580 5 7 0.000000081 -0.000000430 0.000002455 6 7 -0.000000043 -0.000000220 -0.000001321 7 7 -0.000000013 0.000000176 0.000002543 8 7 0.000000309 -0.000000612 0.000004064 9 7 -0.000000855 0.000001114 -0.000003233 10 6 -0.000000216 0.000000024 0.000000589 11 6 0.000000154 -0.000000253 -0.000000700 12 6 0.000000576 -0.000000759 0.000001136 13 6 -0.000000294 0.000000262 0.000001047 14 6 -0.000000411 0.000000562 -0.000001202 15 6 0.000000585 -0.000000530 -0.000001179 16 6 0.000000345 -0.000000298 0.000001202 17 6 -0.000000657 0.000001109 0.000001580 18 6 0.000000391 -0.000000715 -0.000001804 19 6 0.000000077 -0.000000161 0.000001811 20 6 -0.000000947 0.000001343 0.000001871 21 6 0.000000653 -0.000000881 0.000002977 22 6 0.000001054 -0.000001563 -0.000001739 23 6 -0.000000416 0.000000686 0.000002195 24 6 0.000000272 -0.000000313 -0.000002105 25 6 -0.000000250 0.000000317 0.000003563 26 6 0.000000756 -0.000000716 -0.000002661 27 6 -0.000000328 0.000000579 -0.000002010 28 6 0.000000267 -0.000000314 -0.000003214 29 6 -0.000000393 0.000000897 -0.000002019 30 6 -0.000000255 0.000000453 -0.000002728 31 6 -0.000000739 0.000000787 -0.000002912 32 1 0.000000534 -0.000000711 -0.000000553 33 1 0.000000549 -0.000000778 0.000000860 34 1 0.000000899 -0.000001280 0.000001038 35 1 -0.000000724 0.000001043 -0.000001275 36 1 -0.000000551 0.000000820 -0.000000870 37 1 -0.000000226 0.000000346 -0.000002051 38 1 -0.000000591 0.000000819 0.000001230 39 1 -0.000001158 0.000001586 0.000001289 40 1 0.000000435 -0.000000644 0.000001927 41 1 -0.000001422 0.000001984 0.000002167 42 1 0.000001037 -0.000001406 0.000002915 43 1 0.000001496 -0.000002078 -0.000002122 44 1 -0.000000549 0.000000728 0.000004108 45 1 0.000001019 -0.000001415 -0.000002917 46 1 -0.000000641 0.000000882 -0.000001398 47 1 0.000000520 -0.000000757 -0.000003429 48 1 -0.000001127 0.000001545 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004108 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000053 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 1.00D-11 DEPred=-3.96D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00141 0.00211 0.00352 0.00370 0.00644 Eigenvalues --- 0.00674 0.01021 0.01271 0.01474 0.01543 Eigenvalues --- 0.01828 0.01898 0.01928 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02167 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02266 0.02280 0.02462 Eigenvalues --- 0.02509 0.02512 0.02796 0.03543 0.04059 Eigenvalues --- 0.04903 0.05106 0.05400 0.05634 0.05661 Eigenvalues --- 0.05682 0.05912 0.06297 0.06697 0.06886 Eigenvalues --- 0.07854 0.08503 0.08538 0.09207 0.12579 Eigenvalues --- 0.14312 0.14729 0.15532 0.15971 0.15997 Eigenvalues --- 0.16000 0.16007 0.16009 0.16012 0.16029 Eigenvalues --- 0.16052 0.16114 0.16200 0.16366 0.17185 Eigenvalues --- 0.17796 0.20303 0.20978 0.21810 0.21989 Eigenvalues --- 0.22557 0.22796 0.23216 0.23961 0.24206 Eigenvalues --- 0.24500 0.24718 0.24946 0.25012 0.25177 Eigenvalues --- 0.25411 0.25671 0.25921 0.26608 0.27364 Eigenvalues --- 0.28190 0.28745 0.30828 0.31847 0.32269 Eigenvalues --- 0.32857 0.33727 0.34254 0.34452 0.34463 Eigenvalues --- 0.34563 0.34631 0.34877 0.35159 0.35340 Eigenvalues --- 0.35366 0.35435 0.35486 0.35545 0.35553 Eigenvalues --- 0.35617 0.35904 0.36052 0.36168 0.36557 Eigenvalues --- 0.36984 0.41308 0.42103 0.42356 0.42624 Eigenvalues --- 0.43440 0.44798 0.45142 0.45868 0.46229 Eigenvalues --- 0.46589 0.46890 0.47382 0.47558 0.47702 Eigenvalues --- 0.48663 0.49608 0.49804 0.50116 0.52537 Eigenvalues --- 0.53134 0.53865 0.55643 0.56436 0.61029 Eigenvalues --- 0.63306 0.66863 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.73730953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40816216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008160 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 0.00000 0.00000 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2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000501 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-3.355307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634561 2.626973 2 9 0 -3.562406 -1.015011 1.752410 3 9 0 -6.953949 -0.905626 -1.479355 4 8 0 -0.769884 0.274460 -1.204612 5 7 0 -2.137374 1.986085 0.763380 6 7 0 1.555965 -1.068992 0.257760 7 7 0 -1.854347 2.696437 -0.350170 8 7 0 -3.725154 3.485970 0.631406 9 7 0 8.612501 0.930486 -1.744917 10 6 0 -1.497534 -0.216558 -0.102420 11 6 0 -0.873327 -1.583173 0.304555 12 6 0 -1.380425 0.793590 1.067070 13 6 0 -2.971688 -0.418600 -0.466270 14 6 0 -0.802340 -2.536675 -0.889515 15 6 0 0.488944 -1.406918 0.914053 16 6 0 -3.934270 -0.801764 0.468421 17 6 0 -3.417874 -0.209585 -1.772300 18 6 0 2.655419 -0.964851 1.078216 19 6 0 -5.274553 -0.972030 0.160007 20 6 0 -4.752561 -0.369353 -2.133845 21 6 0 -3.259393 2.458833 1.325004 22 6 0 2.411237 -1.234771 2.402465 23 6 0 -5.660618 -0.748174 -1.155047 24 6 0 3.942464 -0.572231 0.491998 25 6 0 -2.835288 3.584359 -0.383810 26 6 0 5.139128 -0.645789 1.221795 27 6 0 3.981932 -0.108127 -0.832050 28 6 0 6.341868 -0.258859 0.652619 29 6 0 5.179324 0.279966 -1.413007 30 6 0 6.366949 0.207599 -0.670687 31 6 0 7.604567 0.605848 -1.262810 32 1 0 -1.531686 -2.009320 1.068480 33 1 0 -0.329700 1.063331 1.196427 34 1 0 -1.763226 0.383637 2.000284 35 1 0 -0.133367 -2.135573 -1.652302 36 1 0 -1.793929 -2.674836 -1.328534 37 1 0 -0.424931 -3.511886 -0.571124 38 1 0 -0.984566 1.224285 -1.279119 39 1 0 -2.686326 0.080471 -2.518303 40 1 0 -5.988808 -1.266243 0.920282 41 1 0 -5.089195 -0.205149 -3.151725 42 1 0 -3.685245 2.035913 2.223811 43 1 0 3.094478 -1.210471 3.240062 44 1 0 -2.900117 4.327757 -1.166218 45 1 0 5.136991 -1.019344 2.240780 46 1 0 3.056270 -0.054447 -1.394989 47 1 0 7.263711 -0.320076 1.221993 48 1 0 5.202787 0.640786 -2.436344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546365 4.266720 6.301647 0.000000 5 N 4.998343 3.466334 6.049069 2.944942 0.000000 6 N 2.562184 5.332412 8.686938 3.058262 4.819741 7 N 5.870408 4.594906 6.344750 2.787849 1.350814 8 N 7.094290 4.641333 5.845216 4.734806 2.188177 9 N 9.345414 12.815796 15.676613 9.420798 11.088988 10 C 3.816009 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106484 6.373019 2.395639 3.814176 12 C 3.593815 2.915780 6.358914 2.408900 1.444730 13 C 4.998070 2.372171 4.137866 2.423515 2.826770 14 C 3.952715 4.112565 6.391442 2.828925 4.996972 15 C 1.749287 4.155703 7.834305 2.983357 4.293334 16 C 5.234478 1.353657 3.594868 3.737732 3.329855 17 C 6.232841 3.618451 3.615814 2.751077 3.590309 18 C 2.536820 6.254470 9.944075 4.298825 5.637199 19 C 6.553964 2.338598 2.347826 4.869083 4.353894 20 C 7.393715 4.115377 2.358400 4.140011 4.558641 21 C 5.883509 3.513131 5.730075 4.167505 1.340835 22 C 1.712617 6.012925 10.143153 5.040665 5.809507 23 C 7.505219 3.595414 1.342636 4.996751 4.854871 24 C 3.975864 7.622845 11.078321 5.079527 6.601747 25 C 7.016853 5.123119 6.190602 3.986859 2.087489 26 C 4.703082 8.725512 12.393798 6.453737 7.751412 27 C 4.966724 8.026139 10.984011 4.781728 6.661609 28 C 6.077431 9.993796 13.481186 7.369583 8.772092 29 C 6.285475 9.386942 12.191240 5.952859 7.821865 30 C 6.759675 10.293603 13.391771 7.157089 8.805855 31 C 8.184274 11.679899 14.638369 8.381207 10.045692 32 H 2.797569 2.362252 6.091842 3.311034 4.052556 33 H 3.242686 3.883171 7.410619 2.565359 2.075257 34 H 3.292154 2.292315 6.380728 3.357083 2.058581 35 H 4.400380 4.960447 6.932750 2.532556 5.180698 36 H 4.822508 3.921064 5.456982 3.124480 5.120375 37 H 3.893447 4.634322 7.088409 3.854441 5.911095 38 H 5.145681 4.566167 6.341148 0.976631 2.465990 39 H 6.426524 4.495174 4.501600 2.331559 3.834339 40 H 6.972104 2.577398 2.611475 5.841756 5.043391 41 H 8.346435 5.199760 2.600922 4.762113 5.370549 42 H 5.779727 3.089571 5.748958 4.832818 2.128672 43 H 2.449530 6.823885 11.105706 6.073997 6.612428 44 H 7.958790 6.123904 6.627209 4.579147 3.128667 45 H 4.435732 8.713096 12.650817 6.959586 8.008228 46 H 4.892909 7.391595 10.046696 3.844980 5.982998 47 H 6.781245 10.861358 14.483853 8.413117 9.690672 48 H 7.109333 9.854742 12.292007 6.109349 8.119484 6 7 8 9 10 6 N 0.000000 7 N 5.116470 0.000000 8 N 6.984090 2.255388 0.000000 9 N 7.602850 10.706017 12.821667 0.000000 10 C 3.190648 2.945206 4.382866 10.306615 0.000000 11 C 2.483552 4.439158 5.825458 10.024956 1.556566 12 C 3.570235 2.419504 3.596731 10.381935 1.549781 13 C 4.631077 3.311403 4.125322 11.732366 1.531776 14 C 3.005317 5.364986 6.865005 10.069366 2.546714 15 C 1.297479 4.891502 6.463657 8.861477 2.529084 16 C 5.500770 4.151335 4.295924 12.857722 2.570215 17 C 5.440478 3.593332 4.419203 12.084306 2.544848 18 C 1.375788 5.981915 7.792378 6.859243 4.381879 19 C 6.831906 5.041403 4.743060 14.145620 3.860761 20 C 6.782829 4.580416 4.854452 13.433754 3.839952 21 C 6.064011 2.199277 1.324017 12.357270 3.507051 22 C 2.314893 6.420794 7.942124 7.768191 4.752862 23 C 7.360572 5.196236 4.986523 14.383594 4.326882 24 C 2.448881 6.707940 8.676451 5.391771 5.483924 25 C 6.430272 1.323549 1.353590 11.829942 4.039274 26 C 3.734638 7.908871 9.797729 4.832220 6.781082 27 C 2.827766 6.493068 8.628929 4.832620 5.528894 28 C 4.870020 8.770251 10.741002 3.509771 7.875792 29 C 4.211873 7.512755 9.682346 3.509992 6.822361 30 C 5.063325 8.595740 10.690824 2.592111 7.896387 31 C 6.457771 9.730084 11.842540 1.163507 9.212552 32 H 3.327924 4.925529 5.933006 10.929876 2.141534 33 H 2.997270 2.717268 4.209221 9.414462 2.165400 34 H 4.020392 3.298785 3.917584 11.044513 2.202769 35 H 2.764014 5.292036 7.051100 9.268199 2.818813 36 H 4.039413 5.459984 6.747335 11.021140 2.763030 37 H 3.252496 6.374584 7.829913 10.138424 3.497048 38 H 3.751721 1.945943 4.034371 9.612855 1.929712 39 H 5.198541 3.498038 4.753657 11.357119 2.708863 40 H 7.576374 5.866059 5.271727 15.004237 4.724330 41 H 7.518575 5.170315 5.458668 13.820465 4.711520 42 H 6.401255 3.227051 2.154069 12.969476 3.907820 43 H 3.358744 7.255657 8.681534 7.738365 5.765989 44 H 7.142079 2.102564 2.149592 12.017351 4.873367 45 H 4.093725 8.330598 10.071026 5.636204 7.081807 46 H 2.451896 5.724785 7.913820 5.653693 4.736470 47 H 5.836864 9.731908 11.644310 3.490802 8.861389 48 H 4.845704 7.640743 9.859731 3.491153 7.146786 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905518 3.061282 0.000000 15 C 1.502776 2.891398 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395358 3.829215 4.486604 17 C 3.560167 3.635875 1.395881 3.610496 4.890125 18 C 3.665094 4.402303 5.860730 4.277696 2.217203 19 C 4.445805 4.370859 2.449836 4.852865 5.828860 20 C 4.740001 4.792661 2.440234 4.674387 6.151390 21 C 4.803378 2.523903 3.401626 5.991352 5.400272 22 C 3.912923 4.502690 6.153995 4.781125 2.437255 23 C 5.074034 5.063091 2.795242 5.183832 6.521674 24 C 4.924325 5.525334 6.981932 5.317968 3.577938 25 C 5.570146 3.465555 4.006131 6.469596 6.135781 26 C 6.153830 6.678347 8.287733 6.582865 4.722101 27 C 5.200112 5.759741 6.970152 5.365669 4.115422 28 C 7.343977 7.804693 9.381885 7.655477 5.970186 29 C 6.561698 7.031707 8.235490 6.632330 5.500950 30 C 7.521938 7.961469 9.361840 7.679688 6.298334 31 C 8.895118 9.284055 10.655569 8.982810 7.708571 32 H 1.094815 2.806989 2.638078 2.154946 2.114162 33 H 2.845162 1.092482 3.455544 4.187431 2.617640 34 H 2.745134 1.088800 2.861443 4.219296 3.075427 35 H 2.163787 4.186900 3.522887 1.090986 2.739414 36 H 2.169382 4.235550 2.687232 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733461 38 H 3.225247 2.418017 2.703415 3.785475 3.728869 39 H 3.744756 3.881858 2.131042 3.612728 4.906703 40 H 5.162142 5.049916 3.426957 5.638157 6.479281 41 H 5.623021 5.705321 3.426524 5.378730 7.006456 42 H 4.968723 2.862448 3.710840 6.237988 5.567081 43 H 4.949705 5.363106 7.152784 5.830729 3.498245 44 H 6.419513 4.448301 4.798225 7.183151 6.978521 45 H 6.339621 6.865933 8.569696 6.883073 4.849203 46 H 4.546117 5.144430 6.109943 4.615823 3.708371 47 H 8.285439 8.716957 10.374167 8.627453 6.868299 48 H 7.026925 7.458950 8.474994 6.967818 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619852 6.751352 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438123 4.091316 6.838678 4.145951 4.710820 22 C 6.647817 7.242803 1.373359 8.010556 8.523324 23 C 2.370400 2.387673 8.613413 1.388713 1.387847 24 C 7.880113 7.709289 1.467749 9.231656 9.085135 25 C 4.601319 4.081828 7.278784 5.196771 4.729735 26 C 9.105956 9.076187 2.508232 10.472754 10.449031 27 C 8.052242 7.459993 2.478453 9.349493 8.834833 28 C 10.292118 10.056601 3.777495 11.648713 11.439535 29 C 9.368431 8.618618 3.758438 10.645441 9.979157 30 C 10.413044 9.855473 4.267172 11.730564 11.230192 31 C 11.752587 11.064300 5.695750 13.053193 12.426116 32 H 2.755117 3.855747 4.315421 3.988778 4.828914 33 H 4.123287 4.468834 3.610876 5.446874 5.718828 34 H 2.909504 4.161990 4.710950 4.189734 5.156951 35 H 4.552293 3.809438 4.074757 5.574055 4.968740 36 H 3.364298 2.985228 5.339775 4.150909 3.836311 37 H 4.554214 4.615813 4.323917 5.523066 5.571893 38 H 3.982402 2.867090 4.857863 5.029799 4.179478 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346015 4.591584 7.107812 3.979058 5.090543 43 H 7.566527 8.278664 2.219613 8.921001 9.547899 44 H 5.482108 4.606830 7.994571 5.956892 5.141079 45 H 9.245344 9.484000 2.740936 10.617538 10.833425 46 H 7.273130 6.486985 2.665757 8.524235 7.850027 47 H 11.233640 11.093884 4.655402 12.600037 12.476173 48 H 9.695587 8.687916 4.628098 10.914067 10.011036 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711839 8.834450 0.000000 24 C 7.857989 2.536434 9.744891 0.000000 25 C 2.089669 7.649402 5.229544 7.998888 0.000000 26 C 8.954579 3.030226 11.058679 1.403573 9.168611 27 C 7.979909 3.768089 9.669165 1.403586 7.765942 28 C 10.001108 4.411828 12.147706 2.425106 10.003235 29 C 9.135432 4.951218 10.891646 2.425923 8.729964 30 C 10.085499 5.212710 12.075201 2.799660 9.806425 31 C 11.320599 6.617613 13.334547 4.228264 10.891958 32 H 4.797413 4.233920 4.856196 5.688926 5.924337 33 H 3.247624 3.774722 6.101612 4.628463 3.889821 34 H 2.645932 4.495234 5.140698 5.978587 4.132535 35 H 6.304361 4.871097 5.720371 4.863585 6.451905 36 H 5.961829 5.803237 4.323587 6.375068 6.415174 37 H 6.875970 4.698013 5.949075 5.370842 7.496772 38 H 3.671567 5.579649 5.076559 5.535336 3.129968 39 H 4.555878 7.206175 3.375134 7.309500 4.105543 40 H 4.635698 8.529865 2.164046 9.964700 5.930740 41 H 5.521421 9.389655 2.146654 9.745888 5.205941 42 H 1.080770 6.920720 4.803115 8.245213 3.149571 43 H 7.583068 1.081193 9.807263 2.945893 8.443043 44 H 3.134987 8.478661 5.778024 8.577907 1.081206 45 H 9.134311 2.739031 11.322259 2.164497 9.572868 46 H 7.321375 4.028633 8.747741 2.148059 6.998132 47 H 10.884331 5.077075 13.148075 3.409862 10.945913 48 H 9.437241 5.892753 11.026536 3.411013 8.802736 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428605 32 H 6.810468 6.134047 8.076504 7.512407 8.386171 33 H 5.729730 4.906852 6.823029 6.145905 7.004534 34 H 7.021983 6.424234 8.241453 7.736944 8.559487 35 H 6.187010 4.660369 7.124843 5.840957 6.979121 36 H 7.660842 6.339958 8.715109 7.573919 8.679927 37 H 6.510593 5.574414 7.607188 6.818693 7.744295 38 H 6.873963 5.161520 7.720619 6.237243 7.446382 39 H 8.703650 6.880747 9.574872 7.945435 9.240759 40 H 11.149297 10.189580 12.374653 11.513564 12.544645 41 H 11.132854 9.363528 12.047619 10.425975 11.728987 42 H 9.277128 8.527648 10.405653 9.741169 10.619202 43 H 2.927944 4.311013 4.259809 5.312159 5.292820 44 H 9.750294 8.194592 10.476617 9.040072 10.153806 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319238 3.301867 0.000000 34 H 9.922333 2.578394 1.778529 0.000000 35 H 8.218438 3.061681 4.287982 4.726970 0.000000 36 H 9.954846 2.501471 4.742709 4.520645 1.775697 37 H 9.050249 2.484132 4.905702 4.855746 1.774315 38 H 8.611384 4.033208 2.565751 3.473828 3.486037 39 H 10.380500 4.308762 4.507651 4.621867 3.489758 40 H 13.894260 4.521068 6.126065 4.663052 6.454464 41 H 12.859134 5.806981 6.570256 6.160515 5.525852 42 H 11.902162 4.726152 3.641581 2.544432 6.711288 43 H 6.626898 5.172554 4.590383 5.260752 5.933803 44 H 11.144969 6.857480 4.779709 5.184143 7.047399 45 H 4.583157 6.842923 5.942468 7.045508 6.646709 46 H 4.597877 5.562333 4.407908 5.911627 3.817208 47 H 2.673530 8.957462 7.718443 9.087714 8.140907 48 H 2.673379 8.041143 6.632041 8.262876 6.066089 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131076 4.670165 2.395804 0.000000 40 H 4.963699 6.182550 6.006874 4.954179 0.000000 41 H 4.503571 6.272907 4.732644 2.501316 4.303076 42 H 6.195755 7.015652 4.496990 5.225824 4.232000 43 H 6.849303 5.675199 6.556648 8.260931 9.374996 44 H 7.091284 8.242614 3.648784 4.462430 6.722078 45 H 7.969838 6.712269 7.409253 9.222948 11.206609 46 H 5.513192 4.975077 4.239922 5.852986 9.415007 47 H 9.700048 8.515758 8.756408 10.637363 13.289677 48 H 7.821421 7.238435 6.321627 7.909411 11.838728 41 42 43 44 45 41 H 0.000000 42 H 5.990812 0.000000 43 H 10.432551 7.585276 0.000000 44 H 5.411242 4.166686 9.274829 0.000000 45 H 11.589518 9.336312 2.281875 10.236906 0.000000 46 H 8.334113 7.931793 4.777190 7.398284 4.298749 47 H 13.104843 11.244286 4.716770 11.428444 2.459642 48 H 10.351438 10.132153 6.331959 8.992443 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865718 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053759585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511110002 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000003 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2324 1779. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000989 -0.000001709 -0.000001768 2 9 0.000000624 -0.000001157 0.000000757 3 9 -0.000000934 0.000000837 0.000002544 4 8 -0.000000440 0.000000685 0.000000077 5 7 0.000000192 -0.000000846 0.000002549 6 7 0.000000497 0.000000065 -0.000001335 7 7 -0.000000046 0.000000154 0.000002510 8 7 0.000000560 -0.000000201 0.000003614 9 7 -0.000000854 0.000001178 -0.000003264 10 6 0.000000024 -0.000000350 0.000001043 11 6 0.000000034 0.000000265 -0.000000671 12 6 0.000000724 -0.000000527 0.000001144 13 6 -0.000000250 0.000000377 0.000000566 14 6 -0.000000356 0.000000272 -0.000001281 15 6 0.000000458 -0.000000782 -0.000000462 16 6 0.000000143 -0.000000484 0.000001859 17 6 -0.000000733 0.000001074 0.000001522 18 6 0.000000030 -0.000000878 -0.000001999 19 6 0.000000164 -0.000000146 0.000001884 20 6 -0.000001197 0.000001268 0.000001962 21 6 0.000001081 -0.000001122 0.000002949 22 6 0.000001253 -0.000001553 -0.000001656 23 6 -0.000000034 0.000000877 0.000001917 24 6 0.000000426 -0.000000266 -0.000002087 25 6 -0.000000913 0.000000486 0.000003915 26 6 0.000000855 -0.000000764 -0.000002721 27 6 -0.000000462 0.000000696 -0.000002110 28 6 0.000000072 -0.000000529 -0.000002809 29 6 -0.000000556 0.000000866 -0.000001945 30 6 -0.000000244 0.000000564 -0.000002942 31 6 -0.000000602 0.000000776 -0.000002948 32 1 0.000000531 -0.000000682 -0.000000534 33 1 0.000000507 -0.000000715 0.000000930 34 1 0.000000796 -0.000001439 0.000000977 35 1 -0.000000687 0.000001106 -0.000001281 36 1 -0.000000570 0.000000836 -0.000000873 37 1 -0.000000249 0.000000391 -0.000002029 38 1 -0.000000589 0.000000864 0.000001341 39 1 -0.000001055 0.000001571 0.000001355 40 1 0.000000435 -0.000000646 0.000001949 41 1 -0.000001426 0.000001978 0.000002177 42 1 0.000000899 -0.000001328 0.000002978 43 1 0.000001568 -0.000002011 -0.000002205 44 1 -0.000000479 0.000000686 0.000004073 45 1 0.000000959 -0.000001476 -0.000002907 46 1 -0.000000577 0.000000906 -0.000001375 47 1 0.000000584 -0.000000772 -0.000003421 48 1 -0.000001150 0.000001606 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004073 RMS 0.000001427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000103 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 4.91D-11 DEPred=-3.36D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00266 0.00337 0.00376 0.00633 Eigenvalues --- 0.00677 0.01012 0.01224 0.01482 0.01544 Eigenvalues --- 0.01828 0.01898 0.01928 0.02054 0.02062 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02266 0.02282 0.02455 Eigenvalues --- 0.02508 0.02512 0.02797 0.03559 0.04043 Eigenvalues --- 0.04905 0.05086 0.05383 0.05627 0.05661 Eigenvalues --- 0.05682 0.05914 0.06295 0.06687 0.06892 Eigenvalues --- 0.07852 0.08471 0.08539 0.09196 0.12511 Eigenvalues --- 0.13962 0.14617 0.15466 0.15972 0.15995 Eigenvalues --- 0.16000 0.16005 0.16009 0.16011 0.16033 Eigenvalues --- 0.16042 0.16107 0.16179 0.16363 0.17186 Eigenvalues --- 0.17779 0.20327 0.20998 0.21722 0.21945 Eigenvalues --- 0.22514 0.22782 0.23143 0.23916 0.24189 Eigenvalues --- 0.24450 0.24747 0.24942 0.25012 0.25210 Eigenvalues --- 0.25386 0.25693 0.25899 0.26556 0.27416 Eigenvalues --- 0.28223 0.28726 0.30834 0.31841 0.32116 Eigenvalues --- 0.32808 0.33685 0.34256 0.34430 0.34453 Eigenvalues --- 0.34552 0.34592 0.34891 0.35069 0.35335 Eigenvalues --- 0.35366 0.35416 0.35477 0.35538 0.35554 Eigenvalues --- 0.35572 0.35904 0.36040 0.36154 0.36551 Eigenvalues --- 0.37011 0.41163 0.42070 0.42348 0.42704 Eigenvalues --- 0.43461 0.44690 0.45063 0.45813 0.46082 Eigenvalues --- 0.46476 0.46591 0.47192 0.47452 0.47669 Eigenvalues --- 0.48329 0.49476 0.49758 0.49905 0.52509 Eigenvalues --- 0.53111 0.53812 0.55463 0.56429 0.60960 Eigenvalues --- 0.63178 0.66853 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.32436244D-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: 0.42292 0.57708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004862 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 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1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88365 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 -0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A58 2.10895 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 -0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 -0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 -0.00000 0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 -0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A77 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 -0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 -0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 -0.00000 0.00000 -0.00000 3.12614 D5 -2.85270 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 0.00000 -0.76817 D7 1.34183 0.00000 0.00000 -0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00001 0.00000 0.00001 3.00596 D9 0.01325 -0.00000 -0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 0.00000 0.00001 -1.01196 D11 1.06778 0.00000 0.00001 0.00000 0.00001 1.06779 D12 3.13576 0.00000 0.00001 0.00000 0.00001 3.13577 D13 1.94644 0.00000 0.00001 0.00001 0.00002 1.94646 D14 -2.25700 0.00000 0.00001 0.00001 0.00002 -2.25698 D15 -0.18902 0.00000 0.00001 0.00001 0.00002 -0.18900 D16 -0.02051 -0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 -0.00001 -0.00000 -0.00001 -2.99360 D19 0.15652 -0.00000 -0.00001 -0.00000 -0.00001 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13241 0.00000 0.00000 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D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D86 -3.12634 0.00000 0.00001 0.00000 0.00001 -3.12633 D87 3.13042 -0.00000 -0.00001 0.00000 -0.00001 3.13042 D88 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96714 0.00000 0.00004 -0.00000 0.00004 -2.96710 D90 0.17653 0.00000 0.00004 -0.00000 0.00004 0.17657 D91 0.18914 0.00000 0.00005 -0.00000 0.00004 0.18919 D92 -2.95037 0.00000 0.00005 -0.00000 0.00005 -2.95033 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 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-0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.890246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626968 2 9 0 -3.562399 -1.014993 1.752423 3 9 0 -6.953965 -0.905609 -1.479317 4 8 0 -0.769887 0.274420 -1.204639 5 7 0 -2.137343 1.986085 0.763343 6 7 0 1.555956 -1.068998 0.257762 7 7 0 -1.854319 2.696417 -0.350221 8 7 0 -3.725093 3.486003 0.631376 9 7 0 8.612474 0.930574 -1.744885 10 6 0 -1.497532 -0.216578 -0.102433 11 6 0 -0.873334 -1.583190 0.304557 12 6 0 -1.380406 0.793584 1.067044 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802352 -2.536707 -0.889502 15 6 0 0.488938 -1.406939 0.914055 16 6 0 -3.934269 -0.801755 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160032 20 6 0 -4.752577 -0.369366 -2.133831 21 6 0 -3.259341 2.458866 1.324980 22 6 0 2.411235 -1.234811 2.402462 23 6 0 -5.660630 -0.748166 -1.155021 24 6 0 3.942453 -0.572231 0.492003 25 6 0 -2.835243 3.584359 -0.383857 26 6 0 5.139125 -0.645842 1.221782 27 6 0 3.981908 -0.108053 -0.832020 28 6 0 6.341862 -0.258890 0.652612 29 6 0 5.179297 0.280061 -1.412969 30 6 0 6.366930 0.207642 -0.670668 31 6 0 7.604544 0.605915 -1.262783 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329677 1.063315 1.196394 34 1 0 -1.763209 0.383646 2.000262 35 1 0 -0.133373 -2.135620 -1.652291 36 1 0 -1.793942 -2.674864 -1.328522 37 1 0 -0.424954 -3.511918 -0.571098 38 1 0 -0.984560 1.224247 -1.279154 39 1 0 -2.686339 0.080432 -2.518309 40 1 0 -5.988808 -1.266209 0.920316 41 1 0 -5.089217 -0.205171 -3.151711 42 1 0 -3.685187 2.035968 2.223800 43 1 0 3.094479 -1.210519 3.240057 44 1 0 -2.900069 4.327747 -1.166275 45 1 0 5.136997 -1.019458 2.240745 46 1 0 3.056240 -0.054334 -1.394944 47 1 0 7.263712 -0.320149 1.221971 48 1 0 5.202750 0.640939 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546388 4.266723 6.301646 0.000000 5 N 4.998371 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819710 7 N 5.870439 4.594911 6.344749 2.787847 1.350815 8 N 7.094316 4.641355 5.845246 4.734814 2.188177 9 N 9.345412 12.815768 15.676610 9.420780 11.088907 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395639 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112570 6.391455 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751076 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513153 5.730098 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601706 25 C 7.016883 5.123132 6.190615 3.986863 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751399 27 C 4.966722 8.026110 10.984007 4.781703 6.661519 28 C 6.077430 9.993781 13.481186 7.369584 8.772063 29 C 6.285473 9.386912 12.191237 5.952833 7.821769 30 C 6.759673 10.293579 13.391769 7.157076 8.805788 31 C 8.184272 11.679872 14.638367 8.381191 10.045617 32 H 2.797565 2.362249 6.091838 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292313 6.380721 3.357084 2.058581 35 H 4.400366 4.960453 6.932771 2.532555 5.180698 36 H 4.822497 3.921076 5.456999 3.124470 5.120378 37 H 3.893422 4.634322 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341147 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331556 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089601 5.748988 4.832828 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958820 6.123915 6.627223 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959602 8.008247 46 H 4.892907 7.391560 10.046691 3.844937 5.982877 47 H 6.781244 10.861347 14.483855 8.413124 9.690660 48 H 7.109330 9.854706 12.292002 6.109311 8.119360 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602850 10.705935 12.821559 0.000000 10 C 3.190635 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381876 1.549781 13 C 4.631071 3.311403 4.125343 11.732350 1.531776 14 C 3.005329 5.364983 6.865021 10.069392 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295949 12.857702 2.570216 17 C 5.440478 3.593330 4.419226 12.084300 2.544848 18 C 1.375787 5.981899 7.792353 6.859242 4.381874 19 C 6.831900 5.041403 4.743089 14.145605 3.860762 20 C 6.782831 4.580414 4.854479 13.433752 3.839953 21 C 6.063981 2.199276 1.324018 12.357173 3.507061 22 C 2.314894 6.420808 7.942125 7.768188 4.752869 23 C 7.360571 5.196234 4.986552 14.383587 4.326882 24 C 2.448881 6.707903 8.676402 5.391770 5.483912 25 C 6.430244 1.323550 1.353589 11.829843 4.039280 26 C 3.734635 7.908865 9.797708 4.832220 6.781079 27 C 2.827770 6.492976 8.628826 4.832619 5.528865 28 C 4.870018 8.770228 10.740961 3.509772 7.875785 29 C 4.211876 7.512653 9.682229 3.509991 6.822331 30 C 5.063325 8.595674 10.690738 2.592111 7.896368 31 C 6.457771 9.730008 11.842441 1.163507 9.212530 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997232 2.717273 4.209217 9.414393 2.165401 34 H 4.020365 3.298785 3.917583 11.044458 2.202767 35 H 2.764022 5.292034 7.051116 9.268223 2.818814 36 H 4.039421 5.459979 6.747357 11.021163 2.763028 37 H 3.252517 6.374582 7.829927 10.138472 3.497047 38 H 3.751707 1.945940 4.034376 9.612814 1.929712 39 H 5.198542 3.498033 4.753676 11.357117 2.708862 40 H 7.576367 5.866061 5.271756 15.004219 4.724331 41 H 7.518579 5.170312 5.458695 13.820470 4.711520 42 H 6.401227 3.227051 2.154068 12.969380 3.907833 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142052 2.102564 2.149592 12.017247 4.873372 45 H 4.093718 8.330626 10.071042 5.636205 7.081813 46 H 2.451904 5.724654 7.913687 5.653692 4.736428 47 H 5.836861 9.731903 11.644287 3.490803 8.861387 48 H 4.845709 7.640607 9.859580 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828857 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525301 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678336 8.287731 6.582859 4.722098 27 C 5.200116 5.759670 6.970134 5.365707 4.115425 28 C 7.343974 7.804670 9.381880 7.655479 5.970184 29 C 6.561702 7.031633 8.235471 6.632369 5.500952 30 C 7.521939 7.961418 9.361828 7.679710 6.298334 31 C 8.895119 9.283999 10.655555 8.982835 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623024 5.705321 3.426524 5.378741 7.006461 42 H 4.968735 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883048 4.849196 46 H 4.546125 5.144334 6.109917 4.615884 3.708377 47 H 8.285435 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458858 8.474969 6.967871 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838651 4.145975 4.710841 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709290 1.467750 9.231647 9.085137 25 C 4.601332 4.081840 7.278765 5.196785 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052222 7.459986 2.478453 9.349478 8.834831 28 C 10.292109 10.056604 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645425 9.979154 30 C 10.413028 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064296 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909498 4.161985 4.710931 4.189727 5.156945 35 H 4.552305 3.809455 4.074758 5.574071 4.968760 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554218 4.615818 4.323927 5.523072 5.571902 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107783 3.979092 5.090570 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994554 5.956905 5.141092 45 H 9.245342 9.484007 2.740934 10.617536 10.833430 46 H 7.273104 6.486972 2.665758 8.524216 7.850021 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695561 8.687904 4.628098 10.914048 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857941 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998846 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168600 27 C 7.979813 3.768086 9.669158 1.403586 7.765842 28 C 10.001068 4.411828 12.147705 2.425106 10.003204 29 C 9.135325 4.951214 10.891639 2.425923 8.729851 30 C 10.085420 5.212707 12.075196 2.799659 9.806348 31 C 11.320510 6.617609 13.334541 4.228263 10.891868 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247618 3.774730 6.101612 4.628420 3.889822 34 H 2.645931 4.495236 5.140691 5.978556 4.132535 35 H 6.304373 4.871089 5.720391 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698004 5.949084 5.370865 7.496779 38 H 3.671570 5.579667 5.076559 5.535322 3.129970 39 H 4.555892 7.206186 3.375134 7.309504 4.105552 40 H 4.635722 8.529858 2.164046 9.964689 5.930754 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803146 8.245164 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443057 44 H 3.134987 8.478673 5.778037 8.577866 1.081206 45 H 9.134322 2.739034 11.322260 2.164496 9.572892 46 H 7.321252 4.028629 8.747730 2.148060 6.997997 47 H 10.884308 5.077075 13.148076 3.409861 10.945901 48 H 9.437106 5.892748 11.026526 3.411013 8.802586 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386172 33 H 5.729717 4.906764 6.823002 6.145816 7.004473 34 H 7.021972 6.424170 8.241431 7.736877 8.559439 35 H 6.187000 4.660409 7.124841 5.840997 6.979140 36 H 7.660835 6.339990 8.715109 7.573954 8.679945 37 H 6.510590 5.574478 7.607197 6.818759 7.744335 38 H 6.873967 5.161469 7.720613 6.237189 7.446351 39 H 8.703657 6.880743 9.574879 7.945430 9.240760 40 H 11.149289 10.189563 12.374643 11.513546 12.544630 41 H 11.132862 9.363531 12.047627 10.425980 11.728994 42 H 9.277103 8.527556 10.405610 9.741067 10.619123 43 H 2.927946 4.311005 4.259808 5.312150 5.292814 44 H 9.750285 8.194490 10.476587 9.039955 10.153727 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319172 3.301867 0.000000 34 H 9.922281 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611348 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454479 41 H 12.859140 5.806978 6.570258 6.160508 5.525874 42 H 11.902073 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260759 5.933794 44 H 11.144876 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942486 7.045522 6.646679 46 H 4.597876 5.562341 4.407789 5.911543 3.817278 47 H 2.673530 8.957459 7.718431 9.087704 8.140896 48 H 2.673378 8.041150 6.631932 8.262793 6.066147 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963717 6.182556 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195784 7.015670 4.496995 5.225842 4.232034 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091291 8.242620 3.648785 4.462439 6.722091 45 H 7.969815 6.712236 7.409275 9.222957 11.206603 46 H 5.513244 4.975170 4.239840 5.852976 9.414987 47 H 9.700041 8.515754 8.756413 10.637372 13.289669 48 H 7.821470 7.238522 6.321551 7.909401 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411254 4.166685 9.274846 0.000000 45 H 11.589525 9.336319 2.281887 10.236934 0.000000 46 H 8.334114 7.931678 4.777181 7.398145 4.298749 47 H 13.104853 11.244258 4.716771 11.428434 2.459644 48 H 10.351441 10.132026 6.331949 8.992284 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055655112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513006375 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001205 -0.000001682 -0.000001386 2 9 0.000000823 -0.000001168 0.000001046 3 9 -0.000000612 0.000000899 0.000002593 4 8 -0.000000545 0.000000753 0.000000516 5 7 0.000000284 -0.000000473 0.000002269 6 7 0.000000160 -0.000000187 -0.000001401 7 7 -0.000000121 0.000000262 0.000002551 8 7 0.000000202 -0.000000463 0.000004008 9 7 -0.000000765 0.000001138 -0.000003265 10 6 0.000000000 0.000000040 0.000000587 11 6 0.000000151 -0.000000221 -0.000000610 12 6 0.000000497 -0.000000725 0.000001173 13 6 -0.000000153 0.000000282 0.000001098 14 6 -0.000000361 0.000000567 -0.000001240 15 6 0.000000392 -0.000000601 -0.000001055 16 6 0.000000171 -0.000000335 0.000001252 17 6 -0.000000815 0.000001107 0.000001401 18 6 0.000000549 -0.000000666 -0.000001807 19 6 0.000000050 -0.000000149 0.000001741 20 6 -0.000000958 0.000001320 0.000001953 21 6 0.000000584 -0.000000906 0.000003103 22 6 0.000001080 -0.000001547 -0.000001809 23 6 -0.000000514 0.000000686 0.000002118 24 6 0.000000278 -0.000000297 -0.000002114 25 6 -0.000000082 0.000000151 0.000003555 26 6 0.000000491 -0.000000771 -0.000002697 27 6 -0.000000394 0.000000509 -0.000001778 28 6 0.000000297 -0.000000397 -0.000002960 29 6 -0.000000636 0.000000911 -0.000002154 30 6 -0.000000282 0.000000459 -0.000002731 31 6 -0.000000537 0.000000860 -0.000003028 32 1 0.000000489 -0.000000710 -0.000000558 33 1 0.000000536 -0.000000784 0.000000853 34 1 0.000000914 -0.000001307 0.000001070 35 1 -0.000000734 0.000001038 -0.000001269 36 1 -0.000000576 0.000000826 -0.000000880 37 1 -0.000000228 0.000000348 -0.000002029 38 1 -0.000000570 0.000000801 0.000001271 39 1 -0.000001122 0.000001589 0.000001289 40 1 0.000000443 -0.000000638 0.000001909 41 1 -0.000001406 0.000001978 0.000002196 42 1 0.000000993 -0.000001463 0.000002987 43 1 0.000001478 -0.000002068 -0.000002158 44 1 -0.000000543 0.000000736 0.000004089 45 1 0.000001021 -0.000001408 -0.000002947 46 1 -0.000000623 0.000000887 -0.000001390 47 1 0.000000577 -0.000000747 -0.000003443 48 1 -0.000001088 0.000001563 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004089 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000024 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= -5.23D-11 DEPred=-4.89D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00222 0.00352 0.00376 0.00644 Eigenvalues --- 0.00674 0.01019 0.01270 0.01476 0.01543 Eigenvalues --- 0.01828 0.01898 0.01927 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02175 0.02179 Eigenvalues --- 0.02186 0.02197 0.02204 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02283 0.02465 Eigenvalues --- 0.02510 0.02512 0.02798 0.03543 0.04056 Eigenvalues --- 0.04904 0.05126 0.05405 0.05633 0.05662 Eigenvalues --- 0.05682 0.05917 0.06303 0.06698 0.06867 Eigenvalues --- 0.07844 0.08517 0.08555 0.09210 0.12638 Eigenvalues --- 0.14347 0.14702 0.15650 0.15976 0.15998 Eigenvalues --- 0.16000 0.16006 0.16009 0.16012 0.16031 Eigenvalues --- 0.16065 0.16110 0.16197 0.16381 0.17203 Eigenvalues --- 0.17816 0.20346 0.21026 0.21885 0.22063 Eigenvalues --- 0.22571 0.22810 0.23206 0.23934 0.24207 Eigenvalues --- 0.24532 0.24748 0.24946 0.25011 0.25218 Eigenvalues --- 0.25411 0.25737 0.25917 0.26598 0.27418 Eigenvalues --- 0.28219 0.28748 0.30882 0.31867 0.32287 Eigenvalues --- 0.32888 0.33740 0.34285 0.34452 0.34465 Eigenvalues --- 0.34567 0.34629 0.34884 0.35174 0.35339 Eigenvalues --- 0.35366 0.35428 0.35481 0.35545 0.35553 Eigenvalues --- 0.35617 0.35904 0.36056 0.36189 0.36573 Eigenvalues --- 0.37076 0.41317 0.42322 0.42393 0.42758 Eigenvalues --- 0.43461 0.44831 0.45037 0.45873 0.46232 Eigenvalues --- 0.46583 0.46979 0.47288 0.47490 0.47713 Eigenvalues --- 0.48606 0.49631 0.49795 0.50331 0.52511 Eigenvalues --- 0.53039 0.53848 0.55584 0.56446 0.61069 Eigenvalues --- 0.63305 0.67067 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.36975025D-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: 0.72498 0.27502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001361 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.507571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634597 2.626969 2 9 0 -3.562401 -1.015000 1.752419 3 9 0 -6.953961 -0.905612 -1.479328 4 8 0 -0.769886 0.274430 -1.204632 5 7 0 -2.137351 1.986084 0.763353 6 7 0 1.555958 -1.068996 0.257762 7 7 0 -1.854326 2.696422 -0.350208 8 7 0 -3.725107 3.485996 0.631385 9 7 0 8.612480 0.930551 -1.744894 10 6 0 -1.497533 -0.216573 -0.102430 11 6 0 -0.873332 -1.583186 0.304556 12 6 0 -1.380411 0.793585 1.067051 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802349 -2.536699 -0.889505 15 6 0 0.488939 -1.406933 0.914055 16 6 0 -3.934270 -0.801759 0.468430 17 6 0 -3.417883 -0.209600 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972017 0.160025 20 6 0 -4.752573 -0.369361 -2.133835 21 6 0 -3.259354 2.458858 1.324987 22 6 0 2.411236 -1.234801 2.402463 23 6 0 -5.660627 -0.748167 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835254 3.584359 -0.383844 26 6 0 5.139125 -0.645825 1.221786 27 6 0 3.981915 -0.108075 -0.832028 28 6 0 6.341863 -0.258879 0.652615 29 6 0 5.179304 0.280034 -1.412980 30 6 0 6.366935 0.207631 -0.670673 31 6 0 7.604550 0.605898 -1.262790 32 1 0 -1.531693 -2.009324 1.068485 33 1 0 -0.329684 1.063318 1.196404 34 1 0 -1.763215 0.383642 2.000268 35 1 0 -0.133371 -2.135608 -1.652294 36 1 0 -1.793938 -2.674857 -1.328525 37 1 0 -0.424948 -3.511910 -0.571104 38 1 0 -0.984561 1.224257 -1.279144 39 1 0 -2.686336 0.080444 -2.518307 40 1 0 -5.988808 -1.266219 0.920306 41 1 0 -5.089211 -0.205163 -3.151715 42 1 0 -3.685202 2.035955 2.223804 43 1 0 3.094479 -1.210508 3.240058 44 1 0 -2.900080 4.327750 -1.166259 45 1 0 5.136995 -1.019423 2.240756 46 1 0 3.056248 -0.054368 -1.394957 47 1 0 7.263711 -0.320125 1.221978 48 1 0 5.202760 0.640895 -2.436303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819718 7 N 5.870431 4.594912 6.344749 2.787848 1.350815 8 N 7.094310 4.641353 5.845240 4.734812 2.188177 9 N 9.345413 12.815775 15.676610 9.420784 11.088928 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593835 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944074 4.298828 5.637183 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883527 3.513150 5.730093 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040679 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078320 5.079524 6.601717 25 C 7.016875 5.123131 6.190612 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453742 7.751401 27 C 4.966722 8.026118 10.984008 4.781710 6.661543 28 C 6.077430 9.993785 13.481186 7.369583 8.772069 29 C 6.285474 9.386920 12.191238 5.952840 7.821795 30 C 6.759674 10.293586 13.391769 7.157079 8.805805 31 C 8.184273 11.679880 14.638367 8.381195 10.045636 32 H 2.797566 2.362249 6.091840 3.311034 4.052557 33 H 3.242708 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960451 6.932766 2.532555 5.180698 36 H 4.822499 3.921071 5.456995 3.124473 5.120377 37 H 3.893428 4.634321 7.088418 3.854440 5.911095 38 H 5.145701 4.566169 6.341147 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779744 3.089598 5.748982 4.832826 2.128672 43 H 2.449532 6.823881 11.105706 6.074012 6.612437 44 H 7.958812 6.123915 6.627220 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959597 8.008240 46 H 4.892908 7.391570 10.046692 3.844949 5.982911 47 H 6.781244 10.861349 14.483854 8.413121 9.690661 48 H 7.109331 9.854716 12.292003 6.109321 8.119394 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984068 2.255388 0.000000 9 N 7.602850 10.705955 12.821586 0.000000 10 C 3.190638 2.945205 4.382874 10.306597 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570214 2.419505 3.596732 10.381892 1.549781 13 C 4.631072 3.311403 4.125339 11.732354 1.531776 14 C 3.005326 5.364984 6.865018 10.069385 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151337 4.295945 12.857707 2.570216 17 C 5.440478 3.593329 4.419221 12.084301 2.544849 18 C 1.375787 5.981903 7.792359 6.859242 4.381875 19 C 6.831902 5.041404 4.743084 14.145609 3.860762 20 C 6.782831 4.580414 4.854473 13.433752 3.839953 21 C 6.063988 2.199277 1.324018 12.357198 3.507059 22 C 2.314894 6.420804 7.942125 7.768189 4.752867 23 C 7.360571 5.196234 4.986546 14.383588 4.326882 24 C 2.448881 6.707912 8.676414 5.391770 5.483915 25 C 6.430250 1.323550 1.353589 11.829867 4.039279 26 C 3.734635 7.908865 9.797711 4.832220 6.781079 27 C 2.827769 6.493000 8.628853 4.832619 5.528872 28 C 4.870019 8.770232 10.740969 3.509772 7.875786 29 C 4.211875 7.512680 9.682260 3.509991 6.822339 30 C 5.063325 8.595691 10.690759 2.592111 7.896373 31 C 6.457771 9.730027 11.842466 1.163507 9.212535 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997242 2.717272 4.209218 9.414412 2.165401 34 H 4.020373 3.298785 3.917583 11.044474 2.202767 35 H 2.764020 5.292034 7.051113 9.268216 2.818814 36 H 4.039419 5.459981 6.747353 11.021156 2.763029 37 H 3.252512 6.374582 7.829925 10.138459 3.497047 38 H 3.751710 1.945940 4.034375 9.612824 1.929712 39 H 5.198542 3.498033 4.753671 11.357117 2.708862 40 H 7.576369 5.866061 5.271752 15.004223 4.724331 41 H 7.518578 5.170311 5.458688 13.820468 4.711520 42 H 6.401235 3.227051 2.154068 12.969405 3.907831 43 H 3.358744 7.255672 8.681537 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017272 4.873371 45 H 4.093720 8.330616 10.071034 5.636205 7.081811 46 H 2.451902 5.724691 7.913723 5.653692 4.736440 47 H 5.836862 9.731902 11.644289 3.490803 8.861387 48 H 4.845707 7.640644 9.859621 3.491152 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486602 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525310 6.981927 5.317976 3.577938 25 C 5.570148 3.465557 4.006141 6.469602 6.135780 26 C 6.153828 6.678338 8.287731 6.582861 4.722099 27 C 5.200115 5.759690 6.970139 5.365696 4.115424 28 C 7.343975 7.804675 9.381881 7.655479 5.970184 29 C 6.561701 7.031654 8.235476 6.632358 5.500952 30 C 7.521938 7.961432 9.361831 7.679704 6.298334 31 C 8.895119 9.284014 10.655558 8.982828 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745130 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090986 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785473 3.728872 39 H 3.744757 3.881856 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710860 6.238004 5.567080 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339615 6.865942 8.569699 6.883055 4.849198 46 H 4.546123 5.144362 6.109925 4.615866 3.708375 47 H 8.285436 8.716949 10.374166 8.627449 6.868297 48 H 7.026929 7.458884 8.474976 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091330 6.838658 4.145971 4.710836 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231649 9.085137 25 C 4.601330 4.081837 7.278769 5.196783 4.729745 26 C 9.105952 9.076190 2.508231 10.472750 10.449034 27 C 8.052227 7.459987 2.478453 9.349482 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368415 8.618612 3.758438 10.645429 9.979155 30 C 10.413032 9.855471 4.267171 11.730555 11.230192 31 C 11.752573 11.064296 5.695749 13.053183 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610858 5.446874 5.718830 34 H 2.909498 4.161985 4.710937 4.189728 5.156945 35 H 4.552302 3.809452 4.074757 5.574067 4.968756 36 H 3.364307 2.985234 5.339776 4.150921 3.836320 37 H 4.554217 4.615818 4.323925 5.523071 5.571901 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591603 7.107791 3.979086 5.090564 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482118 4.606838 7.994558 5.956903 5.141088 45 H 9.245342 9.484005 2.740934 10.617536 10.833428 46 H 7.273111 6.486976 2.665757 8.524221 7.850022 47 H 11.233636 11.093888 4.655401 12.600033 12.476177 48 H 9.695568 8.687907 4.628098 10.914053 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857953 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229555 7.998856 0.000000 26 C 8.954561 3.030226 11.058678 1.403573 9.168600 27 C 7.979839 3.768087 9.669160 1.403586 7.765869 28 C 10.001077 4.411828 12.147705 2.425106 10.003209 29 C 9.135353 4.951215 10.891641 2.425923 8.729881 30 C 10.085440 5.212708 12.075197 2.799659 9.806367 31 C 11.320532 6.617610 13.334542 4.228263 10.891890 32 H 4.797422 4.233919 4.856194 5.688926 5.924341 33 H 3.247619 3.774728 6.101612 4.628431 3.889822 34 H 2.645932 4.495237 5.140691 5.978565 4.132535 35 H 6.304370 4.871091 5.720386 4.863591 6.451911 36 H 5.961845 5.803234 4.323600 6.375075 6.415181 37 H 6.875979 4.698006 5.949082 5.370859 7.496778 38 H 3.671569 5.579662 5.076559 5.535325 3.129970 39 H 4.555888 7.206184 3.375134 7.309503 4.105549 40 H 4.635719 8.529860 2.164046 9.964692 5.930752 41 H 5.521435 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920716 4.803139 8.245176 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778034 8.577875 1.081206 45 H 9.134316 2.739032 11.322259 2.164496 9.572882 46 H 7.321286 4.028631 8.747733 2.148060 6.998034 47 H 10.884312 5.077075 13.148075 3.409862 10.945901 48 H 9.437142 5.892750 11.026528 3.411013 8.802626 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076503 7.512411 8.386172 33 H 5.729719 4.906789 6.823009 6.145841 7.004489 34 H 7.021975 6.424189 8.241437 7.736896 8.559453 35 H 6.187003 4.660397 7.124842 5.840986 6.979135 36 H 7.660837 6.339981 8.715109 7.573944 8.679940 37 H 6.510592 5.574461 7.607196 6.818741 7.744325 38 H 6.873965 5.161482 7.720613 6.237203 7.446358 39 H 8.703655 6.880744 9.574877 7.945431 9.240759 40 H 11.149291 10.189568 12.374645 11.513551 12.544634 41 H 11.132859 9.363530 12.047625 10.425978 11.728992 42 H 9.277108 8.527581 10.405620 9.741094 10.619143 43 H 2.927945 4.311008 4.259807 5.312153 5.292816 44 H 9.750284 8.194517 10.476592 9.039985 10.153746 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319190 3.301866 0.000000 34 H 9.922296 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287977 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050282 2.484130 4.905698 4.855743 1.774315 38 H 8.611356 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308760 4.507652 4.621861 3.489770 40 H 13.894248 4.521066 6.126064 4.663046 6.454475 41 H 12.859138 5.806980 6.570257 6.160508 5.525870 42 H 11.902096 4.726166 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590392 5.260759 5.933796 44 H 11.144898 6.857483 4.779711 5.184143 7.047405 45 H 4.583157 6.842917 5.942479 7.045518 6.646687 46 H 4.597876 5.562339 4.407824 5.911568 3.817258 47 H 2.673531 8.957460 7.718433 9.087707 8.140899 48 H 2.673378 8.041148 6.631963 8.262817 6.066130 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670170 2.395803 0.000000 40 H 4.963712 6.182554 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195779 7.015666 4.496994 5.225837 4.232029 43 H 6.849299 5.675190 6.556663 8.260941 9.374992 44 H 7.091290 8.242619 3.648785 4.462436 6.722090 45 H 7.969822 6.712246 7.409267 9.222954 11.206605 46 H 5.513229 4.975144 4.239862 5.852979 9.414992 47 H 9.700043 8.515756 8.756410 10.637369 13.289671 48 H 7.821456 7.238498 6.321572 7.909403 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432558 7.585273 0.000000 44 H 5.411250 4.166685 9.274841 0.000000 45 H 11.589523 9.336315 2.281882 10.236923 0.000000 46 H 8.334113 7.931710 4.777184 7.398183 4.298749 47 H 13.104850 11.244263 4.716770 11.428433 2.459644 48 H 10.351439 10.132061 6.331952 8.992326 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054396382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511747516 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3369 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001191 -0.000001694 -0.000001424 2 9 0.000000796 -0.000001152 0.000000982 3 9 -0.000000661 0.000000894 0.000002586 4 8 -0.000000571 0.000000744 0.000000496 5 7 0.000000318 -0.000000534 0.000002298 6 7 0.000000146 -0.000000155 -0.000001389 7 7 -0.000000164 0.000000193 0.000002580 8 7 0.000000279 -0.000000392 0.000003937 9 7 -0.000000741 0.000001169 -0.000003279 10 6 0.000000007 0.000000003 0.000000619 11 6 0.000000152 -0.000000180 -0.000000585 12 6 0.000000486 -0.000000680 0.000001157 13 6 -0.000000188 0.000000276 0.000001054 14 6 -0.000000367 0.000000533 -0.000001247 15 6 0.000000418 -0.000000617 -0.000001018 16 6 0.000000212 -0.000000347 0.000001316 17 6 -0.000000798 0.000001101 0.000001437 18 6 0.000000451 -0.000000706 -0.000001802 19 6 0.000000091 -0.000000142 0.000001790 20 6 -0.000000954 0.000001320 0.000001944 21 6 0.000000647 -0.000000915 0.000003062 22 6 0.000001103 -0.000001550 -0.000001793 23 6 -0.000000491 0.000000707 0.000002073 24 6 0.000000265 -0.000000302 -0.000002119 25 6 -0.000000215 0.000000212 0.000003611 26 6 0.000000625 -0.000000773 -0.000002693 27 6 -0.000000362 0.000000567 -0.000001882 28 6 0.000000306 -0.000000371 -0.000003088 29 6 -0.000000516 0.000000925 -0.000002064 30 6 -0.000000219 0.000000485 -0.000002758 31 6 -0.000000780 0.000000761 -0.000002907 32 1 0.000000509 -0.000000707 -0.000000572 33 1 0.000000536 -0.000000778 0.000000863 34 1 0.000000908 -0.000001314 0.000001055 35 1 -0.000000725 0.000001044 -0.000001275 36 1 -0.000000574 0.000000827 -0.000000878 37 1 -0.000000230 0.000000349 -0.000002028 38 1 -0.000000559 0.000000808 0.000001262 39 1 -0.000001114 0.000001579 0.000001298 40 1 0.000000430 -0.000000636 0.000001918 41 1 -0.000001410 0.000001973 0.000002190 42 1 0.000000993 -0.000001448 0.000002991 43 1 0.000001490 -0.000002067 -0.000002149 44 1 -0.000000535 0.000000718 0.000004097 45 1 0.000001014 -0.000001442 -0.000002942 46 1 -0.000000632 0.000000904 -0.000001378 47 1 0.000000543 -0.000000770 -0.000003456 48 1 -0.000001110 0.000001581 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004097 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000025 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 1.00D-11 DEPred=-6.51D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00258 0.00334 0.00369 0.00629 Eigenvalues --- 0.00676 0.01013 0.01239 0.01484 0.01543 Eigenvalues --- 0.01828 0.01899 0.01927 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02265 0.02283 0.02458 Eigenvalues --- 0.02509 0.02512 0.02798 0.03559 0.04041 Eigenvalues --- 0.04907 0.05092 0.05382 0.05627 0.05662 Eigenvalues --- 0.05682 0.05920 0.06303 0.06685 0.06906 Eigenvalues --- 0.07834 0.08492 0.08546 0.09196 0.12512 Eigenvalues --- 0.13860 0.14625 0.15543 0.15966 0.15995 Eigenvalues --- 0.16000 0.16006 0.16009 0.16011 0.16030 Eigenvalues --- 0.16059 0.16104 0.16175 0.16369 0.17202 Eigenvalues --- 0.17783 0.20352 0.21025 0.21848 0.21986 Eigenvalues --- 0.22529 0.22798 0.23093 0.23917 0.24199 Eigenvalues --- 0.24492 0.24739 0.24942 0.25012 0.25228 Eigenvalues --- 0.25391 0.25724 0.25885 0.26536 0.27376 Eigenvalues --- 0.28248 0.28744 0.30889 0.31831 0.32160 Eigenvalues --- 0.32848 0.33740 0.34255 0.34439 0.34453 Eigenvalues --- 0.34565 0.34600 0.34892 0.35058 0.35336 Eigenvalues --- 0.35366 0.35414 0.35478 0.35537 0.35553 Eigenvalues --- 0.35578 0.35903 0.36048 0.36173 0.36551 Eigenvalues --- 0.37107 0.41157 0.42063 0.42347 0.42754 Eigenvalues --- 0.43467 0.44711 0.45035 0.45839 0.46152 Eigenvalues --- 0.46556 0.46635 0.47182 0.47450 0.47675 Eigenvalues --- 0.48366 0.49547 0.49758 0.50109 0.52517 Eigenvalues --- 0.52963 0.53818 0.55359 0.56410 0.60982 Eigenvalues --- 0.63249 0.66884 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.25021105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34375615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003912 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 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0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 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-0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.044737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634618 2.626970 2 9 0 -3.562396 -1.014981 1.752429 3 9 0 -6.953970 -0.905607 -1.479303 4 8 0 -0.769888 0.274404 -1.204648 5 7 0 -2.137332 1.986086 0.763328 6 7 0 1.555953 -1.069002 0.257764 7 7 0 -1.854306 2.696411 -0.350241 8 7 0 -3.725075 3.486011 0.631354 9 7 0 8.612465 0.930604 -1.744873 10 6 0 -1.497532 -0.216584 -0.102437 11 6 0 -0.873336 -1.583196 0.304560 12 6 0 -1.380399 0.793584 1.067034 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802357 -2.536720 -0.889493 15 6 0 0.488936 -1.406944 0.914057 16 6 0 -3.934269 -0.801751 0.468440 17 6 0 -3.417889 -0.209618 -1.772297 18 6 0 2.655409 -0.964874 1.078218 19 6 0 -5.274558 -0.972004 0.160043 20 6 0 -4.752582 -0.369375 -2.133826 21 6 0 -3.259327 2.458874 1.324964 22 6 0 2.411234 -1.234819 2.402463 23 6 0 -5.660633 -0.748165 -1.155011 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835226 3.584357 -0.383880 26 6 0 5.139127 -0.645881 1.221770 27 6 0 3.981897 -0.108007 -0.832001 28 6 0 6.341863 -0.258921 0.652603 29 6 0 5.179284 0.280115 -1.412948 30 6 0 6.366923 0.207658 -0.670660 31 6 0 7.604536 0.605939 -1.262773 32 1 0 -1.531699 -2.009325 1.068493 33 1 0 -0.329669 1.063312 1.196380 34 1 0 -1.763202 0.383653 2.000255 35 1 0 -0.133377 -2.135638 -1.652284 36 1 0 -1.793947 -2.674876 -1.328513 37 1 0 -0.424961 -3.511930 -0.571084 38 1 0 -0.984556 1.224232 -1.279166 39 1 0 -2.686344 0.080415 -2.518312 40 1 0 -5.988808 -1.266194 0.920330 41 1 0 -5.089224 -0.205185 -3.151706 42 1 0 -3.685175 2.035984 2.223786 43 1 0 3.094480 -1.210525 3.240057 44 1 0 -2.900050 4.327741 -1.166302 45 1 0 5.137004 -1.019536 2.240719 46 1 0 3.056224 -0.054258 -1.394916 47 1 0 7.263718 -0.320211 1.221951 48 1 0 5.202732 0.641030 -2.436253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998379 3.466343 6.049073 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058256 4.819700 7 N 5.870447 4.594913 6.344752 2.787847 1.350815 8 N 7.094324 4.641357 5.845249 4.734813 2.188177 9 N 9.345410 12.815758 15.676609 9.420774 11.088879 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593849 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737732 3.329861 17 C 6.232852 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254452 9.944073 4.298831 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358401 4.140009 4.558643 21 C 5.883540 3.513154 5.730099 4.167512 1.340834 22 C 1.712618 6.012914 10.143152 5.040689 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622821 11.078319 5.079523 6.601692 25 C 7.016891 5.123134 6.190620 3.986862 2.087489 26 C 4.703081 8.725500 12.393799 6.453750 7.751405 27 C 4.966720 8.026097 10.984004 4.781690 6.661476 28 C 6.077430 9.993778 13.481187 7.369587 8.772062 29 C 6.285471 9.386898 12.191234 5.952820 7.821725 30 C 6.759672 10.293570 13.391768 7.157071 8.805764 31 C 8.184271 11.679863 14.638366 8.381185 10.045590 32 H 2.797563 2.362249 6.091837 3.311034 4.052558 33 H 3.242726 3.883171 7.410620 2.565366 2.075257 34 H 3.292185 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960455 6.932776 2.532554 5.180697 36 H 4.822494 3.921080 5.457003 3.124468 5.120379 37 H 3.893415 4.634325 7.088422 3.854440 5.911095 38 H 5.145714 4.566170 6.341149 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972097 2.577397 2.611475 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779756 3.089601 5.748986 4.832827 2.128672 43 H 2.449533 6.823875 11.105705 6.074023 6.612440 44 H 7.958828 6.123918 6.627229 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959613 8.008272 46 H 4.892905 7.391543 10.046686 3.844913 5.982812 47 H 6.781245 10.861347 14.483856 8.413131 9.690669 48 H 7.109328 9.854689 12.291999 6.109292 8.119300 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984051 2.255388 0.000000 9 N 7.602850 10.705903 12.821523 0.000000 10 C 3.190632 2.945205 4.382876 10.306583 0.000000 11 C 2.483552 4.439156 5.825467 10.024958 1.556565 12 C 3.570197 2.419505 3.596732 10.381855 1.549781 13 C 4.631069 3.311405 4.125345 11.732345 1.531776 14 C 3.005332 5.364983 6.865022 10.069403 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500759 4.151340 4.295952 12.857696 2.570216 17 C 5.440477 3.593332 4.419228 12.084298 2.544848 18 C 1.375787 5.981892 7.792345 6.859241 4.381872 19 C 6.831899 5.041406 4.743092 14.145601 3.860762 20 C 6.782831 4.580417 4.854482 13.433752 3.839953 21 C 6.063971 2.199277 1.324018 12.357141 3.507060 22 C 2.314894 6.420809 7.942125 7.768186 4.752871 23 C 7.360570 5.196238 4.986555 14.383585 4.326882 24 C 2.448881 6.707889 8.676386 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829807 4.039281 26 C 3.734632 7.908871 9.797714 4.832220 6.781081 27 C 2.827774 6.492928 8.628777 4.832619 5.528851 28 C 4.870016 8.770226 10.740959 3.509771 7.875785 29 C 4.211879 7.512604 9.682177 3.509991 6.822318 30 C 5.063326 8.595648 10.690709 2.592111 7.896361 31 C 6.457772 9.729979 11.842408 1.163507 9.212522 32 H 3.327925 4.925529 5.933018 10.929880 2.141533 33 H 2.997220 2.717272 4.209217 9.414368 2.165401 34 H 4.020357 3.298785 3.917584 11.044437 2.202766 35 H 2.764025 5.292033 7.051116 9.268234 2.818814 36 H 4.039424 5.459980 6.747360 11.021173 2.763028 37 H 3.252524 6.374582 7.829928 10.138489 3.497048 38 H 3.751701 1.945939 4.034374 9.612799 1.929712 39 H 5.198542 3.498036 4.753677 11.357117 2.708862 40 H 7.576365 5.866063 5.271759 15.004213 4.724331 41 H 7.518580 5.170315 5.458697 13.820472 4.711520 42 H 6.401218 3.227051 2.154068 12.969350 3.907833 43 H 3.358744 7.255678 8.681538 7.738354 5.766000 44 H 7.142042 2.102564 2.149592 12.017208 4.873373 45 H 4.093713 8.330651 10.071070 5.636206 7.081820 46 H 2.451911 5.724581 7.913614 5.653692 4.736406 47 H 5.836859 9.731914 11.644299 3.490803 8.861390 48 H 4.845712 7.640538 9.859506 3.491151 7.146729 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486599 17 C 3.560169 3.635874 1.395881 3.610506 4.890129 18 C 3.665094 4.402277 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924326 5.525289 6.981923 5.317984 3.577937 25 C 5.570149 3.465557 4.006145 6.469604 6.135779 26 C 6.153824 6.678340 8.287733 6.582852 4.722096 27 C 5.200120 5.759637 6.970125 5.365728 4.115427 28 C 7.343973 7.804668 9.381880 7.655476 5.970182 29 C 6.561705 7.031600 8.235463 6.632390 5.500954 30 C 7.521939 7.961400 9.361823 7.679719 6.298334 31 C 8.895120 9.283979 10.655549 8.982845 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186896 3.522901 1.090987 2.739412 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906709 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623024 5.705321 3.426524 5.378744 7.006462 42 H 4.968735 2.862451 3.710863 6.238009 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798238 7.183158 6.978520 45 H 6.339607 6.865966 8.569705 6.883029 4.849192 46 H 4.546132 5.144284 6.109903 4.615920 3.708381 47 H 8.285432 8.716954 10.374169 8.627437 6.868294 48 H 7.026937 7.458813 8.474957 6.967902 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838643 4.145977 4.710842 22 C 6.647812 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601335 4.081843 7.278757 5.196789 4.729753 26 C 9.105950 9.076194 2.508231 10.472749 10.449038 27 C 8.052212 7.459981 2.478453 9.349471 8.834828 28 C 10.292107 10.056606 3.777494 11.648705 11.439541 29 C 9.368400 8.618605 3.758438 10.645418 9.979152 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610843 5.446874 5.718830 34 H 2.909497 4.161984 4.710923 4.189727 5.156944 35 H 4.552308 3.809458 4.074759 5.574075 4.968764 36 H 3.364315 2.985235 5.339779 4.150930 3.836324 37 H 4.554220 4.615820 4.323930 5.523075 5.571904 38 H 3.982404 2.867092 4.857858 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346046 4.591606 7.107775 3.979091 5.090569 43 H 7.566523 8.278675 2.219611 8.920996 9.547907 44 H 5.482124 4.606845 7.994546 5.956910 5.141097 45 H 9.245345 9.484011 2.740932 10.617537 10.833433 46 H 7.273090 6.486963 2.665758 8.524206 7.850015 47 H 11.233636 11.093893 4.655401 12.600033 12.476182 48 H 9.695548 8.687896 4.628097 10.914038 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857926 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229562 7.998830 0.000000 26 C 8.954562 3.030228 11.058679 1.403573 9.168606 27 C 7.979768 3.768083 9.669153 1.403586 7.765792 28 C 10.001066 4.411828 12.147705 2.425106 10.003202 29 C 9.135278 4.951211 10.891635 2.425923 8.729798 30 C 10.085395 5.212706 12.075194 2.799659 9.806319 31 C 11.320480 6.617607 13.334539 4.228263 10.891835 32 H 4.797424 4.233918 4.856191 5.688927 5.924344 33 H 3.247618 3.774731 6.101612 4.628405 3.889821 34 H 2.645932 4.495235 5.140690 5.978544 4.132535 35 H 6.304372 4.871088 5.720395 4.863599 6.451913 36 H 5.961851 5.803232 4.323607 6.375081 6.415185 37 H 6.875982 4.698002 5.949086 5.370873 7.496780 38 H 3.671569 5.579670 5.076561 5.535314 3.129969 39 H 4.555891 7.206189 3.375134 7.309505 4.105554 40 H 4.635724 8.529855 2.164046 9.964684 5.930758 41 H 5.521440 9.389665 2.146654 9.745895 5.205958 42 H 1.080770 6.920714 4.803144 8.245150 3.149570 43 H 7.583069 1.081193 9.807263 2.945889 8.443058 44 H 3.134987 8.478674 5.778043 8.577850 1.081206 45 H 9.134349 2.739038 11.322261 2.164496 9.572920 46 H 7.321186 4.028625 8.747723 2.148060 6.997921 47 H 10.884319 5.077077 13.148077 3.409861 10.945913 48 H 9.437041 5.892744 11.026520 3.411012 8.802510 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810463 6.134055 8.076500 7.512415 8.386173 33 H 5.729722 4.906722 6.823000 6.145775 7.004451 34 H 7.021974 6.424139 8.241428 7.736846 8.559422 35 H 6.186992 4.660433 7.124838 5.841020 6.979150 36 H 7.660828 6.340010 8.715106 7.573973 8.679953 37 H 6.510580 5.574511 7.607193 6.818791 7.744349 38 H 6.873973 5.161441 7.720614 6.237161 7.446338 39 H 8.703661 6.880740 9.574882 7.945427 9.240760 40 H 11.149287 10.189555 12.374641 11.513538 12.544624 41 H 11.132864 9.363530 12.047630 10.425980 11.728995 42 H 9.277108 8.527515 10.405608 9.741024 10.619099 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750291 8.194438 10.476586 9.039898 10.153696 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319149 3.301867 0.000000 34 H 9.922262 2.578394 1.778530 0.000000 35 H 8.218471 3.061681 4.287971 4.726965 0.000000 36 H 9.954876 2.501473 4.742704 4.520646 1.775697 37 H 9.050310 2.484130 4.905695 4.855743 1.774315 38 H 8.611333 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489775 40 H 13.894238 4.521064 6.126064 4.663045 6.454483 41 H 12.859142 5.806976 6.570258 6.160508 5.525878 42 H 11.902046 4.726170 3.641576 2.544434 6.711305 43 H 6.626887 5.172553 4.590397 5.260758 5.933793 44 H 11.144840 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842909 5.942509 7.045538 6.646659 46 H 4.597876 5.562347 4.407726 5.911499 3.817321 47 H 2.673530 8.957456 7.718439 9.087709 8.140886 48 H 2.673378 8.041156 6.631878 8.262752 6.066181 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670170 2.395805 0.000000 40 H 4.963722 6.182559 6.006876 4.954179 0.000000 41 H 4.503582 6.272919 4.732646 2.501317 4.303077 42 H 6.195786 7.015671 4.496994 5.225840 4.232033 43 H 6.849298 5.675185 6.556672 8.260948 9.374986 44 H 7.091293 8.242621 3.648784 4.462442 6.722096 45 H 7.969797 6.712207 7.409290 9.222962 11.206604 46 H 5.513276 4.975223 4.239792 5.852969 9.414976 47 H 9.700032 8.515740 8.756421 10.637377 13.289669 48 H 7.821499 7.238567 6.321511 7.909395 11.838696 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585271 0.000000 44 H 5.411260 4.166685 9.274847 0.000000 45 H 11.589527 9.336344 2.281898 10.236963 0.000000 46 H 8.334111 7.931618 4.777174 7.398067 4.298749 47 H 13.104856 11.244268 4.716774 11.428446 2.459645 48 H 10.351439 10.131966 6.331941 8.992202 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059319948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516671150 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3357 2487. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001195 -0.000001693 -0.000001312 2 9 0.000000816 -0.000001164 0.000001003 3 9 -0.000000541 0.000000904 0.000002614 4 8 -0.000000495 0.000000727 0.000000668 5 7 0.000000503 -0.000000596 0.000002221 6 7 0.000000126 -0.000000163 -0.000001351 7 7 -0.000000170 0.000000226 0.000002606 8 7 0.000000272 -0.000000505 0.000003973 9 7 -0.000000743 0.000001168 -0.000003288 10 6 0.000000012 0.000000110 0.000000458 11 6 0.000000122 -0.000000242 -0.000000594 12 6 0.000000452 -0.000000665 0.000001188 13 6 -0.000000211 0.000000248 0.000001146 14 6 -0.000000377 0.000000540 -0.000001292 15 6 0.000000440 -0.000000598 -0.000001102 16 6 0.000000145 -0.000000338 0.000001236 17 6 -0.000000825 0.000001100 0.000001398 18 6 0.000000456 -0.000000712 -0.000001794 19 6 0.000000239 -0.000000151 0.000001905 20 6 -0.000000891 0.000001343 0.000001945 21 6 0.000000443 -0.000000759 0.000003043 22 6 0.000001131 -0.000001522 -0.000001890 23 6 -0.000000700 0.000000685 0.000001983 24 6 0.000000239 -0.000000317 -0.000002068 25 6 -0.000000200 0.000000223 0.000003619 26 6 0.000000584 -0.000000755 -0.000002646 27 6 -0.000000350 0.000000550 -0.000001986 28 6 0.000000316 -0.000000427 -0.000002886 29 6 -0.000000716 0.000000896 -0.000002143 30 6 -0.000000271 0.000000479 -0.000002768 31 6 -0.000000585 0.000000808 -0.000002968 32 1 0.000000522 -0.000000718 -0.000000593 33 1 0.000000544 -0.000000800 0.000000858 34 1 0.000000920 -0.000001298 0.000001068 35 1 -0.000000719 0.000001039 -0.000001283 36 1 -0.000000563 0.000000838 -0.000000856 37 1 -0.000000236 0.000000366 -0.000002014 38 1 -0.000000607 0.000000789 0.000001240 39 1 -0.000001126 0.000001585 0.000001293 40 1 0.000000401 -0.000000642 0.000001903 41 1 -0.000001423 0.000001978 0.000002179 42 1 0.000001027 -0.000001462 0.000002992 43 1 0.000001462 -0.000002092 -0.000002130 44 1 -0.000000527 0.000000702 0.000004116 45 1 0.000001033 -0.000001383 -0.000002963 46 1 -0.000000600 0.000000879 -0.000001356 47 1 0.000000566 -0.000000745 -0.000003446 48 1 -0.000001090 0.000001567 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000031 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 2.27D-11 DEPred=-1.04D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00221 0.00356 0.00372 0.00642 Eigenvalues --- 0.00673 0.01020 0.01274 0.01474 0.01544 Eigenvalues --- 0.01829 0.01902 0.01926 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02204 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02285 0.02459 Eigenvalues --- 0.02509 0.02513 0.02799 0.03545 0.04051 Eigenvalues --- 0.04903 0.05099 0.05400 0.05633 0.05662 Eigenvalues --- 0.05682 0.05915 0.06304 0.06696 0.06908 Eigenvalues --- 0.07838 0.08504 0.08549 0.09210 0.12587 Eigenvalues --- 0.14251 0.14717 0.15566 0.15975 0.15998 Eigenvalues --- 0.16000 0.16007 0.16009 0.16011 0.16030 Eigenvalues --- 0.16068 0.16111 0.16188 0.16369 0.17195 Eigenvalues --- 0.17807 0.20335 0.21065 0.21831 0.22017 Eigenvalues --- 0.22557 0.22817 0.23174 0.23945 0.24204 Eigenvalues --- 0.24517 0.24741 0.24944 0.25010 0.25225 Eigenvalues --- 0.25405 0.25734 0.25917 0.26581 0.27394 Eigenvalues --- 0.28228 0.28734 0.30888 0.31868 0.32267 Eigenvalues --- 0.32896 0.33750 0.34274 0.34452 0.34465 Eigenvalues --- 0.34567 0.34641 0.34884 0.35158 0.35338 Eigenvalues --- 0.35366 0.35423 0.35480 0.35542 0.35554 Eigenvalues --- 0.35609 0.35903 0.36057 0.36197 0.36581 Eigenvalues --- 0.37145 0.41358 0.42309 0.42361 0.42670 Eigenvalues --- 0.43467 0.44826 0.45059 0.45845 0.46203 Eigenvalues --- 0.46581 0.46874 0.47275 0.47473 0.47734 Eigenvalues --- 0.48527 0.49639 0.49783 0.50216 0.52543 Eigenvalues --- 0.53004 0.53844 0.55526 0.56434 0.61053 Eigenvalues --- 0.63284 0.66958 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.34899677D-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: 0.41234 0.58766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 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2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 -0.00000 0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A81 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 -0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 -0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 -0.00000 -0.00000 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0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 -0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 -0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 -0.00000 0.00000 0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 -0.00000 0.00000 0.00000 -0.95500 D53 2.17549 0.00000 -0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 -0.00000 0.00000 0.00000 1.11581 D55 -0.98268 -0.00000 -0.00000 0.00000 -0.00000 -0.98268 D56 -3.07510 -0.00000 -0.00000 0.00000 0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 0.00000 0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 0.00000 0.00000 3.13138 D59 1.03897 0.00000 -0.00000 0.00000 0.00000 1.03897 D60 -3.12169 -0.00000 -0.00000 0.00000 0.00000 -3.12169 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0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96707 -0.00000 -0.00003 -0.00000 -0.00003 -2.96710 D90 0.17660 -0.00000 -0.00003 -0.00000 -0.00003 0.17657 D91 0.18922 -0.00000 -0.00003 -0.00000 -0.00003 0.18919 D92 -2.95029 -0.00000 -0.00003 -0.00000 -0.00003 -2.95032 D93 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.483875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634610 2.626969 2 9 0 -3.562399 -1.014990 1.752424 3 9 0 -6.953965 -0.905608 -1.479316 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137341 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725091 3.486003 0.631373 9 7 0 8.612472 0.930578 -1.744884 10 6 0 -1.497532 -0.216578 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752577 -0.369367 -2.133831 21 6 0 -3.259340 2.458866 1.324978 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835241 3.584358 -0.383860 26 6 0 5.139125 -0.645847 1.221780 27 6 0 3.981907 -0.108047 -0.832017 28 6 0 6.341862 -0.258894 0.652611 29 6 0 5.179295 0.280068 -1.412966 30 6 0 6.366929 0.207644 -0.670667 31 6 0 7.604543 0.605918 -1.262782 32 1 0 -1.531696 -2.009325 1.068488 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135622 -1.652290 36 1 0 -1.793943 -2.674865 -1.328521 37 1 0 -0.424955 -3.511920 -0.571096 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080430 -2.518310 40 1 0 -5.988809 -1.266206 0.920318 41 1 0 -5.089217 -0.205173 -3.151710 42 1 0 -3.685187 2.035969 2.223798 43 1 0 3.094479 -1.210519 3.240057 44 1 0 -2.900067 4.327746 -1.166278 45 1 0 5.136998 -1.019469 2.240741 46 1 0 3.056238 -0.054324 -1.394940 47 1 0 7.263712 -0.320157 1.221968 48 1 0 5.202747 0.640952 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819709 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094317 4.641354 5.845245 4.734813 2.188177 9 N 9.345412 12.815767 15.676609 9.420779 11.088904 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513151 5.730097 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016884 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026109 10.984006 4.781701 6.661513 28 C 6.077430 9.993780 13.481186 7.369584 8.772063 29 C 6.285473 9.386910 12.191236 5.952831 7.821763 30 C 6.759673 10.293578 13.391769 7.157075 8.805785 31 C 8.184272 11.679871 14.638366 8.381190 10.045613 32 H 2.797565 2.362249 6.091838 3.311034 4.052557 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.456999 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779749 3.089599 5.748986 4.832827 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958821 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959603 8.008250 46 H 4.892906 7.391558 10.046690 3.844934 5.982868 47 H 6.781244 10.861347 14.483855 8.413125 9.690661 48 H 7.109330 9.854704 12.292001 6.109308 8.119352 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311403 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593330 4.419225 12.084299 2.544848 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063980 2.199277 1.324018 12.357169 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707901 8.676400 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829838 4.039280 26 C 3.734634 7.908866 9.797709 4.832220 6.781079 27 C 2.827771 6.492969 8.628819 4.832619 5.528863 28 C 4.870018 8.770227 10.740961 3.509771 7.875785 29 C 4.211877 7.512646 9.682222 3.509991 6.822329 30 C 5.063325 8.595671 10.690735 2.592111 7.896366 31 C 6.457771 9.730004 11.842437 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997231 2.717273 4.209217 9.414390 2.165401 34 H 4.020364 3.298785 3.917583 11.044455 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459980 6.747356 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198541 3.498034 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271754 15.004218 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969377 3.907832 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017241 4.873372 45 H 4.093717 8.330629 10.071046 5.636205 7.081814 46 H 2.451905 5.724644 7.913677 5.653692 4.736425 47 H 5.836861 9.731904 11.644289 3.490803 8.861387 48 H 4.845709 7.640598 9.859570 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795242 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722098 27 C 5.200117 5.759666 6.970132 5.365710 4.115425 28 C 7.343974 7.804669 9.381880 7.655478 5.970183 29 C 6.561703 7.031629 8.235470 6.632372 5.500953 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283996 10.655553 8.982836 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238007 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865950 8.569701 6.883045 4.849195 46 H 4.546126 5.144327 6.109915 4.615888 3.708377 47 H 8.285434 8.716948 10.374166 8.627445 6.868296 48 H 7.026932 7.458852 8.474967 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838650 4.145974 4.710840 22 C 6.647814 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601331 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459985 2.478453 9.349477 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752567 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150926 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107782 3.979089 5.090569 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482119 4.606841 7.994553 5.956905 5.141092 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486971 2.665758 8.524214 7.850020 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695559 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998843 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979807 3.768085 9.669157 1.403586 7.765835 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135319 4.951213 10.891638 2.425923 8.729844 30 C 10.085417 5.212707 12.075195 2.799659 9.806344 31 C 11.320506 6.617609 13.334540 4.228263 10.891863 32 H 4.797423 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628418 3.889822 34 H 2.645932 4.495236 5.140691 5.978554 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206186 3.375134 7.309503 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803144 8.245162 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577863 1.081206 45 H 9.134326 2.739034 11.322260 2.164496 9.572896 46 H 7.321243 4.028628 8.747729 2.148060 6.997986 47 H 10.884310 5.077076 13.148076 3.409861 10.945902 48 H 9.437097 5.892748 11.026525 3.411013 8.802575 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729718 4.906758 6.823002 6.145810 7.004470 34 H 7.021972 6.424166 8.241430 7.736873 8.559437 35 H 6.186999 4.660412 7.124840 5.841000 6.979141 36 H 7.660834 6.339993 8.715109 7.573956 8.679946 37 H 6.510589 5.574483 7.607197 6.818764 7.744337 38 H 6.873968 5.161464 7.720613 6.237184 7.446348 39 H 8.703657 6.880742 9.574879 7.945429 9.240760 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277104 8.527551 10.405610 9.741061 10.619121 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750285 8.194483 10.476587 9.039947 10.153722 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319169 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663046 6.454480 41 H 12.859139 5.806978 6.570258 6.160509 5.525874 42 H 11.902070 4.726168 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144870 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842914 5.942489 7.045523 6.646676 46 H 4.597876 5.562342 4.407781 5.911537 3.817283 47 H 2.673530 8.957458 7.718432 9.087704 8.140894 48 H 2.673378 8.041151 6.631924 8.262787 6.066151 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225840 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969812 6.712232 7.409276 9.222958 11.206604 46 H 5.513248 4.975178 4.239833 5.852975 9.414985 47 H 9.700039 8.515752 8.756413 10.637372 13.289670 48 H 7.821473 7.238528 6.321545 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336323 2.281888 10.236937 0.000000 46 H 8.334113 7.931670 4.777180 7.398134 4.298749 47 H 13.104853 11.244260 4.716771 11.428435 2.459644 48 H 10.351440 10.132018 6.331948 8.992272 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056791462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514142654 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001194 -0.000001691 -0.000001393 2 9 0.000000807 -0.000001157 0.000000975 3 9 -0.000000640 0.000000896 0.000002586 4 8 -0.000000538 0.000000773 0.000000552 5 7 0.000000468 -0.000000458 0.000002058 6 7 0.000000162 -0.000000166 -0.000001333 7 7 -0.000000295 0.000000191 0.000002722 8 7 0.000000171 -0.000000290 0.000003880 9 7 -0.000000792 0.000001152 -0.000003252 10 6 -0.000000021 0.000000069 0.000000581 11 6 0.000000198 -0.000000218 -0.000000580 12 6 0.000000462 -0.000000660 0.000001172 13 6 -0.000000162 0.000000263 0.000001092 14 6 -0.000000382 0.000000546 -0.000001226 15 6 0.000000348 -0.000000622 -0.000001066 16 6 0.000000216 -0.000000352 0.000001350 17 6 -0.000000820 0.000001106 0.000001385 18 6 0.000000611 -0.000000677 -0.000001742 19 6 0.000000052 -0.000000143 0.000001748 20 6 -0.000000978 0.000001316 0.000001956 21 6 0.000000644 -0.000000998 0.000003147 22 6 0.000001112 -0.000001522 -0.000001935 23 6 -0.000000475 0.000000703 0.000002084 24 6 0.000000178 -0.000000318 -0.000002129 25 6 -0.000000024 0.000000109 0.000003567 26 6 0.000000482 -0.000000781 -0.000002729 27 6 -0.000000374 0.000000518 -0.000001757 28 6 0.000000306 -0.000000453 -0.000002873 29 6 -0.000000780 0.000000928 -0.000002184 30 6 -0.000000350 0.000000431 -0.000002672 31 6 -0.000000361 0.000000898 -0.000003108 32 1 0.000000501 -0.000000707 -0.000000575 33 1 0.000000525 -0.000000796 0.000000856 34 1 0.000000908 -0.000001314 0.000001076 35 1 -0.000000717 0.000001047 -0.000001290 36 1 -0.000000582 0.000000825 -0.000000882 37 1 -0.000000228 0.000000348 -0.000002033 38 1 -0.000000570 0.000000786 0.000001254 39 1 -0.000001121 0.000001583 0.000001291 40 1 0.000000436 -0.000000636 0.000001922 41 1 -0.000001401 0.000001975 0.000002200 42 1 0.000000961 -0.000001475 0.000003051 43 1 0.000001470 -0.000002075 -0.000002147 44 1 -0.000000561 0.000000728 0.000004116 45 1 0.000001041 -0.000001431 -0.000002949 46 1 -0.000000598 0.000000913 -0.000001386 47 1 0.000000590 -0.000000766 -0.000003455 48 1 -0.000001076 0.000001600 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -7.28D-12 DEPred=-1.48D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00260 0.00329 0.00369 0.00629 Eigenvalues --- 0.00675 0.01016 0.01247 0.01487 0.01544 Eigenvalues --- 0.01827 0.01901 0.01926 0.02053 0.02062 Eigenvalues --- 0.02124 0.02130 0.02165 0.02175 0.02178 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02237 Eigenvalues --- 0.02245 0.02258 0.02266 0.02285 0.02460 Eigenvalues --- 0.02510 0.02512 0.02797 0.03568 0.04035 Eigenvalues --- 0.04905 0.05066 0.05381 0.05626 0.05662 Eigenvalues --- 0.05682 0.05926 0.06303 0.06685 0.06924 Eigenvalues --- 0.07836 0.08494 0.08550 0.09201 0.12490 Eigenvalues --- 0.13804 0.14662 0.15539 0.15966 0.15995 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16029 Eigenvalues --- 0.16053 0.16101 0.16172 0.16371 0.17210 Eigenvalues --- 0.17783 0.20332 0.21071 0.21817 0.21983 Eigenvalues --- 0.22526 0.22810 0.23039 0.23893 0.24204 Eigenvalues --- 0.24484 0.24736 0.24943 0.25013 0.25218 Eigenvalues --- 0.25417 0.25708 0.25888 0.26514 0.27363 Eigenvalues --- 0.28251 0.28741 0.30883 0.31827 0.32166 Eigenvalues --- 0.32876 0.33726 0.34246 0.34433 0.34453 Eigenvalues --- 0.34564 0.34590 0.34892 0.35049 0.35337 Eigenvalues --- 0.35365 0.35413 0.35477 0.35532 0.35552 Eigenvalues --- 0.35577 0.35902 0.36046 0.36163 0.36567 Eigenvalues --- 0.37083 0.41198 0.42155 0.42334 0.42459 Eigenvalues --- 0.43465 0.44751 0.45020 0.45821 0.46169 Eigenvalues --- 0.46554 0.46621 0.47145 0.47447 0.47675 Eigenvalues --- 0.48345 0.49549 0.49765 0.50008 0.52612 Eigenvalues --- 0.52808 0.53806 0.55294 0.56419 0.60979 Eigenvalues --- 0.63226 0.66877 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.21379270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53040029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.908977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626972 2 9 0 -3.562396 -1.014980 1.752430 3 9 0 -6.953969 -0.905611 -1.479304 4 8 0 -0.769887 0.274405 -1.204647 5 7 0 -2.137333 1.986087 0.763326 6 7 0 1.555953 -1.069001 0.257765 7 7 0 -1.854306 2.696412 -0.350242 8 7 0 -3.725078 3.486010 0.631349 9 7 0 8.612465 0.930603 -1.744874 10 6 0 -1.497532 -0.216583 -0.102436 11 6 0 -0.873336 -1.583195 0.304563 12 6 0 -1.380400 0.793586 1.067034 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802357 -2.536719 -0.889490 15 6 0 0.488936 -1.406943 0.914059 16 6 0 -3.934269 -0.801751 0.468441 17 6 0 -3.417888 -0.209619 -1.772297 18 6 0 2.655410 -0.964873 1.078219 19 6 0 -5.274558 -0.972005 0.160043 20 6 0 -4.752581 -0.369378 -2.133826 21 6 0 -3.259330 2.458875 1.324960 22 6 0 2.411235 -1.234817 2.402464 23 6 0 -5.660632 -0.748168 -1.155012 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835227 3.584356 -0.383884 26 6 0 5.139130 -0.645892 1.221766 27 6 0 3.981896 -0.107997 -0.831998 28 6 0 6.341865 -0.258933 0.652599 29 6 0 5.179283 0.280125 -1.412945 30 6 0 6.366924 0.207657 -0.670661 31 6 0 7.604537 0.605938 -1.262774 32 1 0 -1.531699 -2.009323 1.068495 33 1 0 -0.329670 1.063314 1.196381 34 1 0 -1.763203 0.383655 2.000256 35 1 0 -0.133377 -2.135638 -1.652282 36 1 0 -1.793947 -2.674876 -1.328510 37 1 0 -0.424961 -3.511929 -0.571081 38 1 0 -0.984556 1.224233 -1.279166 39 1 0 -2.686343 0.080413 -2.518311 40 1 0 -5.988808 -1.266195 0.920330 41 1 0 -5.089222 -0.205189 -3.151706 42 1 0 -3.685179 2.035984 2.223782 43 1 0 3.094481 -1.210522 3.240058 44 1 0 -2.900051 4.327740 -1.166306 45 1 0 5.137008 -1.019556 2.240712 46 1 0 3.056221 -0.054240 -1.394909 47 1 0 7.263721 -0.320231 1.221944 48 1 0 5.202729 0.641048 -2.436246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998380 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686937 3.058255 4.819701 7 N 5.870447 4.594913 6.344754 2.787846 1.350815 8 N 7.094325 4.641357 5.845248 4.734811 2.188177 9 N 9.345410 12.815759 15.676609 9.420774 11.088881 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593850 2.915783 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112572 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883542 3.513153 5.730097 4.167510 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809516 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622822 11.078319 5.079522 6.601695 25 C 7.016891 5.123134 6.190620 3.986861 2.087489 26 C 4.703081 8.725502 12.393799 6.453752 7.751412 27 C 4.966719 8.026096 10.984003 4.781688 6.661472 28 C 6.077430 9.993780 13.481187 7.369589 8.772068 29 C 6.285471 9.386898 12.191233 5.952818 7.821722 30 C 6.759672 10.293571 13.391768 7.157071 8.805766 31 C 8.184271 11.679864 14.638365 8.381186 10.045593 32 H 2.797563 2.362249 6.091837 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292186 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960455 6.932774 2.532554 5.180697 36 H 4.822494 3.921079 5.457001 3.124468 5.120378 37 H 3.893415 4.634324 7.088420 3.854440 5.911095 38 H 5.145714 4.566170 6.341150 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779758 3.089600 5.748984 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074023 6.612442 44 H 7.958828 6.123918 6.627230 4.579148 3.128667 45 H 4.435732 8.713098 12.650819 6.959615 8.008283 46 H 4.892904 7.391540 10.046684 3.844908 5.982802 47 H 6.781245 10.861350 14.483857 8.413133 9.690679 48 H 7.109327 9.854687 12.291997 6.109289 8.119293 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602851 10.705904 12.821526 0.000000 10 C 3.190632 2.945205 4.382875 10.306584 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570198 2.419505 3.596732 10.381857 1.549781 13 C 4.631069 3.311406 4.125343 11.732345 1.531776 14 C 3.005332 5.364983 6.865021 10.069403 2.546714 15 C 1.297479 4.891498 6.463654 8.861477 2.529085 16 C 5.500759 4.151340 4.295950 12.857696 2.570216 17 C 5.440477 3.593333 4.419226 12.084298 2.544848 18 C 1.375787 5.981893 7.792347 6.859242 4.381872 19 C 6.831899 5.041407 4.743091 14.145601 3.860762 20 C 6.782830 4.580418 4.854479 13.433752 3.839953 21 C 6.063973 2.199276 1.324018 12.357144 3.507059 22 C 2.314894 6.420810 7.942128 7.768186 4.752871 23 C 7.360570 5.196239 4.986554 14.383585 4.326882 24 C 2.448881 6.707890 8.676389 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829808 4.039280 26 C 3.734631 7.908878 9.797723 4.832220 6.781083 27 C 2.827774 6.492923 8.628772 4.832619 5.528849 28 C 4.870016 8.770233 10.740968 3.509772 7.875787 29 C 4.211880 7.512600 9.682173 3.509991 6.822317 30 C 5.063326 8.595650 10.690712 2.592111 7.896361 31 C 6.457772 9.729980 11.842411 1.163507 9.212523 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997222 2.717272 4.209217 9.414371 2.165401 34 H 4.020359 3.298785 3.917584 11.044440 2.202767 35 H 2.764025 5.292033 7.051114 9.268234 2.818814 36 H 4.039423 5.459980 6.747357 11.021173 2.763028 37 H 3.252523 6.374582 7.829927 10.138489 3.497047 38 H 3.751701 1.945938 4.034373 9.612799 1.929712 39 H 5.198541 3.498036 4.753674 11.357116 2.708862 40 H 7.576365 5.866064 5.271758 15.004213 4.724331 41 H 7.518579 5.170316 5.458695 13.820472 4.711520 42 H 6.401220 3.227051 2.154068 12.969354 3.907832 43 H 3.358744 7.255679 8.681541 7.738353 5.766000 44 H 7.142042 2.102564 2.149592 12.017209 4.873372 45 H 4.093711 8.330662 10.071084 5.636206 7.081823 46 H 2.451913 5.724569 7.913603 5.653692 4.736403 47 H 5.836858 9.731924 11.644311 3.490803 8.861393 48 H 4.845713 7.640529 9.859497 3.491151 7.146726 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402279 5.860726 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828856 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525291 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153823 6.678346 8.287734 6.582848 4.722095 27 C 5.200120 5.759634 6.970123 5.365731 4.115427 28 C 7.343972 7.804674 9.381882 7.655473 5.970182 29 C 6.561706 7.031598 8.235461 6.632393 5.500954 30 C 7.521939 7.961402 9.361823 7.679718 6.298334 31 C 8.895121 9.283981 10.655550 8.982844 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186896 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862451 3.710861 6.238007 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798237 7.183157 6.978520 45 H 6.339605 6.865975 8.569707 6.883022 4.849190 46 H 4.546133 5.144276 6.109900 4.615927 3.708381 47 H 8.285431 8.716962 10.374171 8.627432 6.868293 48 H 7.026938 7.458809 8.474955 6.967906 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838646 4.145975 4.710840 22 C 6.647813 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601335 4.081842 7.278758 5.196789 4.729752 26 C 9.105952 9.076194 2.508230 10.472750 10.449038 27 C 8.052211 7.459979 2.478453 9.349469 8.834826 28 C 10.292109 10.056607 3.777494 11.648707 11.439541 29 C 9.368399 8.618604 3.758437 10.645417 9.979150 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752563 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610846 5.446874 5.718831 34 H 2.909497 4.161984 4.710925 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985234 5.339778 4.150929 3.836322 37 H 4.554219 4.615819 4.323930 5.523074 5.571902 38 H 3.982404 2.867092 4.857859 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591604 7.107779 3.979088 5.090566 43 H 7.566524 8.278675 2.219611 8.920997 9.547907 44 H 5.482124 4.606844 7.994547 5.956910 5.141097 45 H 9.245347 9.484012 2.740932 10.617539 10.833433 46 H 7.273088 6.486961 2.665758 8.524204 7.850013 47 H 11.233638 11.093894 4.655401 12.600035 12.476182 48 H 9.695546 8.687894 4.628097 10.914036 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857929 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229562 7.998831 0.000000 26 C 8.954571 3.030229 11.058680 1.403573 9.168614 27 C 7.979765 3.768081 9.669152 1.403586 7.765787 28 C 10.001075 4.411828 12.147706 2.425106 10.003209 29 C 9.135275 4.951210 10.891633 2.425922 8.729793 30 C 10.085398 5.212705 12.075194 2.799659 9.806321 31 C 11.320483 6.617607 13.334539 4.228263 10.891836 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774733 6.101612 4.628408 3.889821 34 H 2.645932 4.495237 5.140690 5.978546 4.132535 35 H 6.304371 4.871088 5.720394 4.863598 6.451912 36 H 5.961849 5.803232 4.323605 6.375081 6.415183 37 H 6.875981 4.698002 5.949084 5.370872 7.496779 38 H 3.671568 5.579670 5.076561 5.535315 3.129968 39 H 4.555889 7.206189 3.375134 7.309504 4.105553 40 H 4.635723 8.529856 2.164046 9.964685 5.930758 41 H 5.521439 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920718 4.803141 8.245153 3.149571 43 H 7.583072 1.081193 9.807263 2.945888 8.443059 44 H 3.134987 8.478675 5.778043 8.577851 1.081206 45 H 9.134362 2.739039 11.322262 2.164496 9.572933 46 H 7.321176 4.028624 8.747721 2.148060 6.997908 47 H 10.884331 5.077077 13.148078 3.409861 10.945924 48 H 9.437034 5.892743 11.026518 3.411013 8.802500 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810462 6.134056 8.076500 7.512416 8.386173 33 H 5.729730 4.906718 6.823007 6.145773 7.004453 34 H 7.021981 6.424137 8.241434 7.736845 8.559424 35 H 6.186988 4.660436 7.124834 5.841023 6.979149 36 H 7.660825 6.340012 8.715103 7.573975 8.679953 37 H 6.510574 5.574515 7.607188 6.818795 7.744349 38 H 6.873976 5.161437 7.720618 6.237158 7.446338 39 H 8.703661 6.880738 9.574882 7.945426 9.240760 40 H 11.149289 10.189554 12.374642 11.513537 12.544625 41 H 11.132864 9.363529 12.047630 10.425978 11.728994 42 H 9.277118 8.527513 10.405617 9.741021 10.619103 43 H 2.927951 4.310998 4.259809 5.312142 5.292809 44 H 9.750299 8.194432 10.476593 9.039892 10.153698 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319151 3.301867 0.000000 34 H 9.922264 2.578395 1.778530 0.000000 35 H 8.218471 3.061681 4.287972 4.726966 0.000000 36 H 9.954876 2.501473 4.742704 4.520646 1.775697 37 H 9.050309 2.484130 4.905696 4.855743 1.774315 38 H 8.611334 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308756 4.507653 4.621861 3.489774 40 H 13.894238 4.521064 6.126064 4.663045 6.454482 41 H 12.859141 5.806976 6.570259 6.160508 5.525876 42 H 11.902049 4.726169 3.641576 2.544434 6.711304 43 H 6.626886 5.172553 4.590398 5.260761 5.933793 44 H 11.144841 6.857485 4.779710 5.184144 7.047405 45 H 4.583159 6.842907 5.942520 7.045547 6.646653 46 H 4.597876 5.562349 4.407717 5.911493 3.817329 47 H 2.673531 8.957455 7.718449 9.087717 8.140881 48 H 2.673378 8.041157 6.631872 8.262749 6.066186 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131072 4.670169 2.395806 0.000000 40 H 4.963721 6.182558 6.006876 4.954179 0.000000 41 H 4.503580 6.272917 4.732646 2.501317 4.303077 42 H 6.195784 7.015669 4.496993 5.225838 4.232031 43 H 6.849297 5.675185 6.556672 8.260947 9.374987 44 H 7.091291 8.242620 3.648783 4.462441 6.722097 45 H 7.969791 6.712198 7.409296 9.222963 11.206606 46 H 5.513282 4.975233 4.239784 5.852966 9.414974 47 H 9.700027 8.515733 8.756426 10.637378 13.289671 48 H 7.821503 7.238574 6.321506 7.909393 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411260 4.166686 9.274848 0.000000 45 H 11.589527 9.336358 2.281902 10.236975 0.000000 46 H 8.334109 7.931610 4.777171 7.398053 4.298749 47 H 13.104857 11.244281 4.716775 11.428458 2.459645 48 H 10.351438 10.131960 6.331939 8.992191 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059245866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516596970 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3391 454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2818 2526. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001203 -0.000001701 -0.000001296 2 9 0.000000798 -0.000001161 0.000000991 3 9 -0.000000611 0.000000896 0.000002593 4 8 -0.000000497 0.000000694 0.000000630 5 7 0.000000314 -0.000000585 0.000002419 6 7 0.000000087 -0.000000159 -0.000001362 7 7 -0.000000041 0.000000201 0.000002477 8 7 0.000000381 -0.000000635 0.000004036 9 7 -0.000000808 0.000001146 -0.000003254 10 6 -0.000000030 0.000000036 0.000000478 11 6 0.000000084 -0.000000190 -0.000000626 12 6 0.000000517 -0.000000732 0.000001168 13 6 -0.000000253 0.000000268 0.000001101 14 6 -0.000000377 0.000000531 -0.000001284 15 6 0.000000548 -0.000000581 -0.000001119 16 6 0.000000188 -0.000000329 0.000001215 17 6 -0.000000759 0.000001097 0.000001477 18 6 0.000000340 -0.000000731 -0.000001852 19 6 0.000000224 -0.000000152 0.000001902 20 6 -0.000000897 0.000001346 0.000001917 21 6 0.000000449 -0.000000711 0.000002986 22 6 0.000001111 -0.000001553 -0.000001791 23 6 -0.000000636 0.000000689 0.000002039 24 6 0.000000302 -0.000000306 -0.000002066 25 6 -0.000000355 0.000000336 0.000003658 26 6 0.000000652 -0.000000748 -0.000002658 27 6 -0.000000342 0.000000575 -0.000002017 28 6 0.000000286 -0.000000395 -0.000002975 29 6 -0.000000594 0.000000894 -0.000002102 30 6 -0.000000297 0.000000470 -0.000002758 31 6 -0.000000605 0.000000807 -0.000002966 32 1 0.000000527 -0.000000715 -0.000000578 33 1 0.000000562 -0.000000778 0.000000866 34 1 0.000000904 -0.000001296 0.000001057 35 1 -0.000000723 0.000001039 -0.000001273 36 1 -0.000000555 0.000000834 -0.000000857 37 1 -0.000000234 0.000000365 -0.000002021 38 1 -0.000000604 0.000000816 0.000001241 39 1 -0.000001129 0.000001585 0.000001294 40 1 0.000000408 -0.000000642 0.000001906 41 1 -0.000001427 0.000001981 0.000002167 42 1 0.000001062 -0.000001426 0.000002921 43 1 0.000001475 -0.000002083 -0.000002119 44 1 -0.000000514 0.000000698 0.000004106 45 1 0.000001025 -0.000001386 -0.000002946 46 1 -0.000000615 0.000000872 -0.000001370 47 1 0.000000556 -0.000000742 -0.000003442 48 1 -0.000001098 0.000001556 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000041 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= -1.55D-11 DEPred=-6.91D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00221 0.00354 0.00368 0.00640 Eigenvalues --- 0.00672 0.01020 0.01270 0.01476 0.01544 Eigenvalues --- 0.01829 0.01902 0.01926 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02204 0.02222 0.02239 Eigenvalues --- 0.02245 0.02258 0.02267 0.02287 0.02454 Eigenvalues --- 0.02509 0.02513 0.02800 0.03550 0.04049 Eigenvalues --- 0.04903 0.05084 0.05404 0.05634 0.05662 Eigenvalues --- 0.05682 0.05917 0.06304 0.06696 0.06914 Eigenvalues --- 0.07837 0.08499 0.08556 0.09215 0.12552 Eigenvalues --- 0.14204 0.14728 0.15536 0.15975 0.15999 Eigenvalues --- 0.16000 0.16007 0.16010 0.16013 0.16031 Eigenvalues --- 0.16053 0.16108 0.16185 0.16367 0.17195 Eigenvalues --- 0.17819 0.20326 0.21079 0.21804 0.22003 Eigenvalues --- 0.22556 0.22819 0.23166 0.23929 0.24211 Eigenvalues --- 0.24495 0.24741 0.24946 0.25011 0.25226 Eigenvalues --- 0.25414 0.25726 0.25936 0.26606 0.27404 Eigenvalues --- 0.28222 0.28716 0.30885 0.31889 0.32280 Eigenvalues --- 0.32898 0.33746 0.34267 0.34452 0.34464 Eigenvalues --- 0.34564 0.34640 0.34884 0.35148 0.35339 Eigenvalues --- 0.35365 0.35426 0.35481 0.35538 0.35553 Eigenvalues --- 0.35617 0.35903 0.36056 0.36195 0.36577 Eigenvalues --- 0.37091 0.41341 0.42241 0.42353 0.42468 Eigenvalues --- 0.43469 0.44818 0.45090 0.45875 0.46230 Eigenvalues --- 0.46590 0.46868 0.47328 0.47483 0.47707 Eigenvalues --- 0.48503 0.49644 0.49820 0.50152 0.52565 Eigenvalues --- 0.53131 0.53860 0.55565 0.56426 0.61054 Eigenvalues --- 0.63273 0.66894 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.03866427D-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: 0.34572 0.65428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001796 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.388980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626970 2 9 0 -3.562398 -1.014987 1.752426 3 9 0 -6.953966 -0.905610 -1.479312 4 8 0 -0.769887 0.274414 -1.204642 5 7 0 -2.137339 1.986086 0.763336 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854314 2.696415 -0.350230 8 7 0 -3.725087 3.486005 0.631365 9 7 0 8.612470 0.930586 -1.744881 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873335 -1.583192 0.304559 12 6 0 -1.380403 0.793585 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889497 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417886 -0.209612 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160036 20 6 0 -4.752578 -0.369371 -2.133829 21 6 0 -3.259337 2.458869 1.324972 22 6 0 2.411235 -1.234814 2.402463 23 6 0 -5.660631 -0.748166 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835237 3.584357 -0.383868 26 6 0 5.139127 -0.645863 1.221775 27 6 0 3.981903 -0.108030 -0.832010 28 6 0 6.341863 -0.258908 0.652607 29 6 0 5.179291 0.280088 -1.412959 30 6 0 6.366927 0.207648 -0.670665 31 6 0 7.604541 0.605924 -1.262779 32 1 0 -1.531697 -2.009324 1.068490 33 1 0 -0.329674 1.063315 1.196389 34 1 0 -1.763207 0.383650 2.000260 35 1 0 -0.133374 -2.135627 -1.652287 36 1 0 -1.793944 -2.674869 -1.328517 37 1 0 -0.424957 -3.511922 -0.571091 38 1 0 -0.984558 1.224241 -1.279159 39 1 0 -2.686341 0.080424 -2.518310 40 1 0 -5.988808 -1.266203 0.920321 41 1 0 -5.089219 -0.205179 -3.151709 42 1 0 -3.685184 2.035974 2.223792 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900062 4.327744 -1.166288 45 1 0 5.137002 -1.019499 2.240731 46 1 0 3.056232 -0.054294 -1.394929 47 1 0 7.263716 -0.320184 1.221960 48 1 0 5.202741 0.640985 -2.436270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998375 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819707 7 N 5.870443 4.594912 6.344751 2.787847 1.350815 8 N 7.094320 4.641355 5.845246 4.734813 2.188177 9 N 9.345411 12.815764 15.676609 9.420777 11.088897 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883537 3.513152 5.730097 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040686 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078320 5.079523 6.601702 25 C 7.016886 5.123132 6.190617 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453748 7.751405 27 C 4.966721 8.026105 10.984005 4.781697 6.661499 28 C 6.077430 9.993781 13.481186 7.369586 8.772066 29 C 6.285472 9.386906 12.191235 5.952827 7.821750 30 C 6.759673 10.293576 13.391768 7.157074 8.805779 31 C 8.184271 11.679869 14.638366 8.381189 10.045607 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960454 6.932773 2.532555 5.180698 36 H 4.822495 3.921077 5.457000 3.124469 5.120378 37 H 3.893419 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779753 3.089600 5.748986 4.832827 2.128672 43 H 2.449533 6.823878 11.105705 6.074020 6.612441 44 H 7.958824 6.123916 6.627225 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959607 8.008263 46 H 4.892906 7.391552 10.046688 3.844925 5.982846 47 H 6.781245 10.861348 14.483856 8.413128 9.690668 48 H 7.109329 9.854698 12.292000 6.109302 8.119332 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705922 12.821546 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631070 3.311404 4.125342 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069396 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295949 12.857700 2.570216 17 C 5.440477 3.593331 4.419226 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041405 4.743089 14.145603 3.860762 20 C 6.782831 4.580416 4.854479 13.433752 3.839953 21 C 6.063978 2.199277 1.324018 12.357162 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986552 14.383586 4.326882 24 C 2.448881 6.707898 8.676397 5.391770 5.483910 25 C 6.430240 1.323550 1.353589 11.829829 4.039280 26 C 3.734633 7.908871 9.797715 4.832220 6.781081 27 C 2.827772 6.492954 8.628804 4.832619 5.528858 28 C 4.870017 8.770230 10.740965 3.509772 7.875786 29 C 4.211878 7.512631 9.682206 3.509991 6.822325 30 C 5.063325 8.595664 10.690728 2.592111 7.896365 31 C 6.457772 9.729997 11.842429 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997228 2.717273 4.209217 9.414384 2.165401 34 H 4.020363 3.298785 3.917583 11.044451 2.202767 35 H 2.764023 5.292033 7.051115 9.268227 2.818814 36 H 4.039422 5.459979 6.747356 11.021166 2.763028 37 H 3.252520 6.374582 7.829927 10.138479 3.497047 38 H 3.751705 1.945939 4.034374 9.612808 1.929712 39 H 5.198541 3.498035 4.753675 11.357116 2.708862 40 H 7.576366 5.866062 5.271756 15.004217 4.724331 41 H 7.518579 5.170314 5.458694 13.820470 4.711520 42 H 6.401224 3.227051 2.154068 12.969370 3.907832 43 H 3.358744 7.255678 8.681540 7.738356 5.765999 44 H 7.142048 2.102564 2.149592 12.017232 4.873372 45 H 4.093715 8.330641 10.071060 5.636206 7.081817 46 H 2.451908 5.724619 7.913652 5.653692 4.736417 47 H 5.836860 9.731912 11.644298 3.490803 8.861389 48 H 4.845711 7.640575 9.859546 3.491151 7.146738 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678340 8.287732 6.582855 4.722097 27 C 5.200118 5.759655 6.970129 5.365717 4.115426 28 C 7.343973 7.804672 9.381881 7.655476 5.970183 29 C 6.561704 7.031619 8.235467 6.632379 5.500953 30 C 7.521939 7.961412 9.361826 7.679713 6.298334 31 C 8.895120 9.283992 10.655552 8.982838 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339609 6.865959 8.569703 6.883037 4.849194 46 H 4.546128 5.144310 6.109910 4.615901 3.708379 47 H 8.285433 8.716954 10.374168 8.627440 6.868295 48 H 7.026934 7.458837 8.474963 6.967886 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601333 4.081841 7.278762 5.196786 4.729750 26 C 9.105951 9.076192 2.508231 10.472749 10.449037 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292109 10.056605 3.777494 11.648706 11.439540 29 C 9.368405 8.618607 3.758438 10.645421 9.979152 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752566 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574073 4.968761 36 H 3.364312 2.985233 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107781 3.979090 5.090568 43 H 7.566525 8.278674 2.219612 8.920998 9.547906 44 H 5.482121 4.606842 7.994552 5.956906 5.141093 45 H 9.245345 9.484009 2.740933 10.617537 10.833431 46 H 7.273097 6.486967 2.665758 8.524211 7.850017 47 H 11.233636 11.093892 4.655401 12.600034 12.476180 48 H 9.695554 8.687899 4.628098 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998840 0.000000 26 C 8.954563 3.030228 11.058679 1.403573 9.168606 27 C 7.979793 3.768084 9.669155 1.403586 7.765819 28 C 10.001072 4.411828 12.147705 2.425106 10.003206 29 C 9.135305 4.951212 10.891636 2.425923 8.729827 30 C 10.085411 5.212707 12.075195 2.799659 9.806337 31 C 11.320499 6.617609 13.334540 4.228263 10.891855 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628415 3.889821 34 H 2.645932 4.495237 5.140690 5.978552 4.132535 35 H 6.304372 4.871088 5.720392 4.863595 6.451912 36 H 5.961849 5.803232 4.323604 6.375079 6.415182 37 H 6.875981 4.698003 5.949084 5.370868 7.496779 38 H 3.671569 5.579668 5.076560 5.535319 3.129969 39 H 4.555891 7.206187 3.375134 7.309504 4.105552 40 H 4.635722 8.529857 2.164046 9.964687 5.930755 41 H 5.521439 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920716 4.803143 8.245160 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478674 5.778038 8.577860 1.081206 45 H 9.134340 2.739036 11.322261 2.164496 9.572910 46 H 7.321220 4.028627 8.747726 2.148060 6.997960 47 H 10.884318 5.077076 13.148077 3.409861 10.945911 48 H 9.437076 5.892746 11.026522 3.411013 8.802550 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729723 4.906745 6.823004 6.145798 7.004465 34 H 7.021976 6.424157 8.241433 7.736864 8.559433 35 H 6.186995 4.660420 7.124838 5.841008 6.979144 36 H 7.660831 6.339999 8.715106 7.573962 8.679948 37 H 6.510583 5.574494 7.607194 6.818774 7.744341 38 H 6.873971 5.161455 7.720615 6.237176 7.446346 39 H 8.703659 6.880741 9.574880 7.945428 9.240760 40 H 11.149289 10.189559 12.374643 11.513542 12.544628 41 H 11.132862 9.363530 12.047628 10.425978 11.728994 42 H 9.277110 8.527538 10.405614 9.741048 10.619115 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750291 8.194466 10.476590 9.039929 10.153715 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301867 0.000000 34 H 9.922274 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287974 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050300 2.484130 4.905696 4.855743 1.774315 38 H 8.611342 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806977 6.570258 6.160508 5.525875 42 H 11.902064 4.726169 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144862 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842912 5.942500 7.045532 6.646668 46 H 4.597876 5.562344 4.407759 5.911522 3.817299 47 H 2.673531 8.957457 7.718439 9.087710 8.140889 48 H 2.673378 8.041153 6.631907 8.262775 6.066163 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670168 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195784 7.015669 4.496994 5.225840 4.232032 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091290 8.242619 3.648784 4.462439 6.722092 45 H 7.969804 6.712220 7.409284 9.222959 11.206605 46 H 5.513259 4.975196 4.239816 5.852971 9.414981 47 H 9.700035 8.515745 8.756418 10.637374 13.289670 48 H 7.821483 7.238544 6.321532 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585274 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336336 2.281893 10.236952 0.000000 46 H 8.334111 7.931650 4.777177 7.398107 4.298749 47 H 13.104854 11.244268 4.716773 11.428445 2.459645 48 H 10.351439 10.131999 6.331945 8.992245 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057271796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514622964 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001202 -0.000001694 -0.000001353 2 9 0.000000806 -0.000001158 0.000000978 3 9 -0.000000640 0.000000896 0.000002584 4 8 -0.000000528 0.000000745 0.000000562 5 7 0.000000403 -0.000000535 0.000002238 6 7 0.000000149 -0.000000170 -0.000001347 7 7 -0.000000176 0.000000207 0.000002595 8 7 0.000000301 -0.000000433 0.000003899 9 7 -0.000000762 0.000001159 -0.000003266 10 6 -0.000000024 0.000000046 0.000000549 11 6 0.000000161 -0.000000212 -0.000000590 12 6 0.000000487 -0.000000711 0.000001161 13 6 -0.000000189 0.000000270 0.000001112 14 6 -0.000000379 0.000000548 -0.000001235 15 6 0.000000411 -0.000000600 -0.000001098 16 6 0.000000211 -0.000000344 0.000001311 17 6 -0.000000801 0.000001104 0.000001408 18 6 0.000000522 -0.000000688 -0.000001772 19 6 0.000000089 -0.000000144 0.000001774 20 6 -0.000000958 0.000001325 0.000001939 21 6 0.000000551 -0.000000855 0.000003077 22 6 0.000001106 -0.000001535 -0.000001888 23 6 -0.000000509 0.000000695 0.000002095 24 6 0.000000208 -0.000000312 -0.000002122 25 6 -0.000000211 0.000000220 0.000003633 26 6 0.000000558 -0.000000767 -0.000002718 27 6 -0.000000344 0.000000542 -0.000001826 28 6 0.000000319 -0.000000392 -0.000003014 29 6 -0.000000628 0.000000918 -0.000002119 30 6 -0.000000281 0.000000452 -0.000002711 31 6 -0.000000622 0.000000816 -0.000002982 32 1 0.000000501 -0.000000708 -0.000000571 33 1 0.000000546 -0.000000783 0.000000857 34 1 0.000000905 -0.000001307 0.000001075 35 1 -0.000000720 0.000001046 -0.000001284 36 1 -0.000000577 0.000000827 -0.000000879 37 1 -0.000000228 0.000000351 -0.000002031 38 1 -0.000000580 0.000000804 0.000001255 39 1 -0.000001121 0.000001586 0.000001289 40 1 0.000000433 -0.000000637 0.000001915 41 1 -0.000001406 0.000001978 0.000002192 42 1 0.000001000 -0.000001469 0.000003006 43 1 0.000001472 -0.000002076 -0.000002138 44 1 -0.000000537 0.000000707 0.000004118 45 1 0.000001030 -0.000001421 -0.000002933 46 1 -0.000000613 0.000000896 -0.000001387 47 1 0.000000556 -0.000000757 -0.000003453 48 1 -0.000001090 0.000001573 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004118 RMS 0.000001413 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 0.000000007 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 1.23D-11 DEPred=-1.39D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00239 0.00338 0.00363 0.00632 Eigenvalues --- 0.00673 0.01019 0.01252 0.01481 0.01544 Eigenvalues --- 0.01827 0.01901 0.01926 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02165 0.02174 0.02178 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02266 0.02285 0.02458 Eigenvalues --- 0.02510 0.02515 0.02796 0.03563 0.04040 Eigenvalues --- 0.04905 0.05071 0.05387 0.05627 0.05662 Eigenvalues --- 0.05682 0.05923 0.06306 0.06688 0.06916 Eigenvalues --- 0.07838 0.08497 0.08557 0.09204 0.12496 Eigenvalues --- 0.13843 0.14648 0.15560 0.15968 0.15994 Eigenvalues --- 0.16000 0.16005 0.16010 0.16011 0.16029 Eigenvalues --- 0.16049 0.16101 0.16169 0.16373 0.17207 Eigenvalues --- 0.17789 0.20331 0.21066 0.21845 0.22009 Eigenvalues --- 0.22534 0.22811 0.23058 0.23900 0.24212 Eigenvalues --- 0.24485 0.24751 0.24940 0.25012 0.25229 Eigenvalues --- 0.25423 0.25728 0.25899 0.26518 0.27378 Eigenvalues --- 0.28243 0.28733 0.30900 0.31861 0.32206 Eigenvalues --- 0.32895 0.33722 0.34249 0.34440 0.34453 Eigenvalues --- 0.34564 0.34596 0.34889 0.35061 0.35337 Eigenvalues --- 0.35367 0.35414 0.35478 0.35533 0.35553 Eigenvalues --- 0.35582 0.35903 0.36049 0.36185 0.36571 Eigenvalues --- 0.37094 0.41165 0.42123 0.42340 0.42526 Eigenvalues --- 0.43479 0.44786 0.45020 0.45840 0.46191 Eigenvalues --- 0.46571 0.46710 0.47156 0.47450 0.47676 Eigenvalues --- 0.48421 0.49576 0.49764 0.50043 0.52587 Eigenvalues --- 0.52944 0.53833 0.55328 0.56432 0.61030 Eigenvalues --- 0.63214 0.66897 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.57657303D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54223685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00596 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 0.00000 0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D13 1.94646 -0.00000 0.00000 -0.00000 -0.00000 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00000 -0.00000 -2.25698 D15 -0.18900 -0.00000 0.00000 -0.00000 -0.00000 -0.18900 D16 -0.02051 0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00000 0.00000 -2.99360 D19 0.15651 0.00000 0.00000 0.00000 0.00000 0.15651 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 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3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D89 -2.96708 -0.00000 0.00000 -0.00000 -0.00000 -2.96709 D90 0.17659 -0.00000 0.00000 -0.00000 -0.00000 0.17659 D91 0.18921 -0.00000 0.00000 -0.00000 -0.00000 0.18920 D92 -2.95031 -0.00000 0.00000 -0.00000 -0.00000 -2.95031 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13161 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.376634D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626970 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953965 -0.905611 -1.479314 4 8 0 -0.769887 0.274416 -1.204641 5 7 0 -2.137341 1.986086 0.763338 6 7 0 1.555956 -1.068999 0.257764 7 7 0 -1.854316 2.696416 -0.350227 8 7 0 -3.725090 3.486004 0.631366 9 7 0 8.612471 0.930581 -1.744883 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583191 0.304559 12 6 0 -1.380404 0.793586 1.067041 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802353 -2.536710 -0.889497 15 6 0 0.488937 -1.406939 0.914057 16 6 0 -3.934269 -0.801754 0.468436 17 6 0 -3.417886 -0.209611 -1.772298 18 6 0 2.655411 -0.964870 1.078218 19 6 0 -5.274557 -0.972009 0.160035 20 6 0 -4.752578 -0.369370 -2.133830 21 6 0 -3.259339 2.458868 1.324973 22 6 0 2.411236 -1.234812 2.402463 23 6 0 -5.660630 -0.748167 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835239 3.584357 -0.383866 26 6 0 5.139127 -0.645860 1.221776 27 6 0 3.981904 -0.108034 -0.832012 28 6 0 6.341864 -0.258906 0.652607 29 6 0 5.179292 0.280083 -1.412961 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604542 0.605921 -1.262781 32 1 0 -1.531696 -2.009324 1.068490 33 1 0 -0.329676 1.063315 1.196391 34 1 0 -1.763208 0.383649 2.000261 35 1 0 -0.133374 -2.135625 -1.652288 36 1 0 -1.793943 -2.674867 -1.328518 37 1 0 -0.424956 -3.511921 -0.571092 38 1 0 -0.984559 1.224243 -1.279157 39 1 0 -2.686340 0.080427 -2.518310 40 1 0 -5.988808 -1.266205 0.920320 41 1 0 -5.089218 -0.205177 -3.151710 42 1 0 -3.685187 2.035972 2.223793 43 1 0 3.094480 -1.210518 3.240057 44 1 0 -2.900065 4.327744 -1.166285 45 1 0 5.137001 -1.019493 2.240733 46 1 0 3.056234 -0.054301 -1.394932 47 1 0 7.263716 -0.320179 1.221961 48 1 0 5.202743 0.640976 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998374 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819708 7 N 5.870441 4.594912 6.344750 2.787847 1.350815 8 N 7.094319 4.641355 5.845244 4.734812 2.188177 9 N 9.345411 12.815766 15.676609 9.420778 11.088901 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593844 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112571 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298830 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883536 3.513152 5.730096 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040685 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016885 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453747 7.751406 27 C 4.966721 8.026106 10.984005 4.781698 6.661504 28 C 6.077430 9.993781 13.481186 7.369586 8.772067 29 C 6.285472 9.386908 12.191235 5.952828 7.821755 30 C 6.759673 10.293577 13.391768 7.157075 8.805783 31 C 8.184271 11.679870 14.638366 8.381189 10.045611 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242720 3.883171 7.410619 2.565365 2.075257 34 H 3.292181 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.456999 3.124469 5.120378 37 H 3.893420 4.634323 7.088419 3.854440 5.911095 38 H 5.145709 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779752 3.089599 5.748984 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074019 6.612441 44 H 7.958822 6.123916 6.627224 4.579148 3.128667 45 H 4.435732 8.713094 12.650818 6.959607 8.008261 46 H 4.892906 7.391554 10.046688 3.844927 5.982853 47 H 6.781245 10.861349 14.483856 8.413127 9.690669 48 H 7.109329 9.854700 12.292000 6.109304 8.119339 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705927 12.821551 0.000000 10 C 3.190635 2.945205 4.382875 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311404 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865020 10.069395 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295948 12.857701 2.570216 17 C 5.440477 3.593331 4.419224 12.084299 2.544849 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041405 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854477 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357167 3.507060 22 C 2.314894 6.420808 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986551 14.383586 4.326882 24 C 2.448881 6.707900 8.676399 5.391770 5.483911 25 C 6.430241 1.323550 1.353589 11.829834 4.039280 26 C 3.734633 7.908871 9.797716 4.832220 6.781081 27 C 2.827772 6.492959 8.628809 4.832619 5.528860 28 C 4.870017 8.770231 10.740967 3.509772 7.875786 29 C 4.211877 7.512637 9.682212 3.509991 6.822327 30 C 5.063325 8.595668 10.690732 2.592111 7.896366 31 C 6.457771 9.730001 11.842434 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997230 2.717273 4.209218 9.414388 2.165401 34 H 4.020364 3.298785 3.917583 11.044454 2.202767 35 H 2.764023 5.292033 7.051114 9.268225 2.818814 36 H 4.039421 5.459980 6.747356 11.021165 2.763028 37 H 3.252519 6.374582 7.829926 10.138476 3.497047 38 H 3.751706 1.945939 4.034374 9.612810 1.929712 39 H 5.198541 3.498035 4.753674 11.357116 2.708862 40 H 7.576367 5.866062 5.271755 15.004218 4.724331 41 H 7.518579 5.170313 5.458693 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969375 3.907832 43 H 3.358744 7.255678 8.681540 7.738356 5.765999 44 H 7.142049 2.102564 2.149592 12.017237 4.873372 45 H 4.093715 8.330640 10.071059 5.636206 7.081817 46 H 2.451907 5.724626 7.913659 5.653692 4.736420 47 H 5.836860 9.731912 11.644299 3.490803 8.861389 48 H 4.845710 7.640582 9.859554 3.491151 7.146740 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074035 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678341 8.287733 6.582855 4.722097 27 C 5.200118 5.759659 6.970130 5.365715 4.115426 28 C 7.343973 7.804673 9.381881 7.655476 5.970183 29 C 6.561703 7.031623 8.235468 6.632377 5.500953 30 C 7.521939 7.961414 9.361826 7.679712 6.298334 31 C 8.895120 9.283995 10.655553 8.982837 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339610 6.865958 8.569703 6.883039 4.849194 46 H 4.546128 5.144316 6.109912 4.615898 3.708378 47 H 8.285433 8.716954 10.374168 8.627441 6.868295 48 H 7.026934 7.458843 8.474964 6.967883 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838651 4.145974 4.710839 22 C 6.647814 7.242812 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467749 9.231646 9.085137 25 C 4.601332 4.081840 7.278764 5.196785 4.729749 26 C 9.105951 9.076192 2.508231 10.472749 10.449036 27 C 8.052218 7.459983 2.478453 9.349475 8.834829 28 C 10.292109 10.056605 3.777494 11.648707 11.439539 29 C 9.368406 8.618608 3.758438 10.645422 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909498 4.161985 4.710930 4.189727 5.156945 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364312 2.985233 5.339777 4.150926 3.836321 37 H 4.554219 4.615818 4.323928 5.523072 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591605 7.107783 3.979088 5.090567 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994553 5.956906 5.141093 45 H 9.245345 9.484008 2.740933 10.617537 10.833431 46 H 7.273099 6.486968 2.665758 8.524212 7.850018 47 H 11.233636 11.093891 4.655401 12.600034 12.476180 48 H 9.695556 8.687900 4.628097 10.914044 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857939 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229558 7.998842 0.000000 26 C 8.954564 3.030227 11.058679 1.403573 9.168607 27 C 7.979798 3.768084 9.669156 1.403586 7.765825 28 C 10.001074 4.411828 12.147705 2.425106 10.003208 29 C 9.135310 4.951212 10.891637 2.425923 8.729833 30 C 10.085415 5.212707 12.075195 2.799659 9.806341 31 C 11.320504 6.617609 13.334540 4.228263 10.891860 32 H 4.797423 4.233919 4.856192 5.688926 5.924342 33 H 3.247619 3.774731 6.101612 4.628418 3.889822 34 H 2.645932 4.495238 5.140690 5.978554 4.132535 35 H 6.304372 4.871089 5.720391 4.863595 6.451912 36 H 5.961848 5.803232 4.323603 6.375078 6.415182 37 H 6.875981 4.698003 5.949083 5.370867 7.496778 38 H 3.671569 5.579668 5.076559 5.535320 3.129969 39 H 4.555890 7.206187 3.375134 7.309504 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930755 41 H 5.521438 9.389664 2.146654 9.745894 5.205954 42 H 1.080770 6.920717 4.803142 8.245162 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478674 5.778038 8.577862 1.081206 45 H 9.134339 2.739036 11.322261 2.164496 9.572908 46 H 7.321227 4.028627 8.747727 2.148060 6.997967 47 H 10.884319 5.077076 13.148077 3.409861 10.945912 48 H 9.437083 5.892746 11.026523 3.411013 8.802558 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512413 8.386173 33 H 5.729723 4.906750 6.823006 6.145803 7.004468 34 H 7.021977 6.424160 8.241434 7.736868 8.559436 35 H 6.186995 4.660418 7.124838 5.841005 6.979142 36 H 7.660831 6.339997 8.715106 7.573960 8.679947 37 H 6.510583 5.574490 7.607193 6.818770 7.744338 38 H 6.873971 5.161458 7.720616 6.237179 7.446347 39 H 8.703658 6.880741 9.574880 7.945428 9.240760 40 H 11.149289 10.189560 12.374643 11.513543 12.544628 41 H 11.132862 9.363530 12.047628 10.425978 11.728993 42 H 9.277111 8.527543 10.405616 9.741054 10.619119 43 H 2.927948 4.311003 4.259808 5.312148 5.292812 44 H 9.750291 8.194472 10.476592 9.039935 10.153719 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525874 42 H 11.902068 4.726168 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590396 5.260761 5.933793 44 H 11.144866 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842912 5.942499 7.045532 6.646669 46 H 4.597876 5.562344 4.407766 5.911527 3.817295 47 H 2.673531 8.957457 7.718439 9.087710 8.140890 48 H 2.673378 8.041152 6.631913 8.262779 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496994 5.225839 4.232031 43 H 6.849298 5.675186 6.556670 8.260945 9.374989 44 H 7.091290 8.242619 3.648784 4.462439 6.722092 45 H 7.969806 6.712222 7.409283 9.222959 11.206605 46 H 5.513256 4.975191 4.239821 5.852972 9.414982 47 H 9.700035 8.515745 8.756418 10.637374 13.289671 48 H 7.821481 7.238539 6.321536 7.909398 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411255 4.166685 9.274847 0.000000 45 H 11.589525 9.336335 2.281892 10.236950 0.000000 46 H 8.334112 7.931656 4.777178 7.398114 4.298749 47 H 13.104854 11.244269 4.716772 11.428445 2.459644 48 H 10.351439 10.132005 6.331945 8.992254 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056960356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514311505 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001201 -0.000001698 -0.000001372 2 9 0.000000812 -0.000001155 0.000000990 3 9 -0.000000630 0.000000900 0.000002591 4 8 -0.000000543 0.000000742 0.000000540 5 7 0.000000409 -0.000000498 0.000002173 6 7 0.000000181 -0.000000153 -0.000001356 7 7 -0.000000214 0.000000203 0.000002608 8 7 0.000000265 -0.000000380 0.000003910 9 7 -0.000000810 0.000001149 -0.000003243 10 6 0.000000000 0.000000048 0.000000575 11 6 0.000000171 -0.000000206 -0.000000597 12 6 0.000000477 -0.000000702 0.000001168 13 6 -0.000000157 0.000000272 0.000001100 14 6 -0.000000374 0.000000545 -0.000001235 15 6 0.000000373 -0.000000615 -0.000001068 16 6 0.000000188 -0.000000354 0.000001333 17 6 -0.000000823 0.000001104 0.000001378 18 6 0.000000568 -0.000000679 -0.000001768 19 6 0.000000060 -0.000000137 0.000001744 20 6 -0.000000973 0.000001315 0.000001957 21 6 0.000000574 -0.000000899 0.000003123 22 6 0.000001111 -0.000001533 -0.000001903 23 6 -0.000000492 0.000000699 0.000002094 24 6 0.000000212 -0.000000311 -0.000002124 25 6 -0.000000134 0.000000158 0.000003612 26 6 0.000000462 -0.000000788 -0.000002731 27 6 -0.000000385 0.000000513 -0.000001740 28 6 0.000000299 -0.000000458 -0.000002842 29 6 -0.000000785 0.000000931 -0.000002202 30 6 -0.000000362 0.000000432 -0.000002680 31 6 -0.000000320 0.000000911 -0.000003127 32 1 0.000000495 -0.000000708 -0.000000565 33 1 0.000000539 -0.000000785 0.000000857 34 1 0.000000904 -0.000001312 0.000001074 35 1 -0.000000722 0.000001045 -0.000001282 36 1 -0.000000581 0.000000827 -0.000000880 37 1 -0.000000229 0.000000349 -0.000002030 38 1 -0.000000573 0.000000809 0.000001258 39 1 -0.000001116 0.000001583 0.000001292 40 1 0.000000439 -0.000000634 0.000001918 41 1 -0.000001401 0.000001976 0.000002196 42 1 0.000000988 -0.000001469 0.000003021 43 1 0.000001466 -0.000002075 -0.000002149 44 1 -0.000000544 0.000000719 0.000004108 45 1 0.000001041 -0.000001422 -0.000002952 46 1 -0.000000599 0.000000905 -0.000001391 47 1 0.000000598 -0.000000756 -0.000003453 48 1 -0.000001069 0.000001592 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004108 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000027 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 Trust test= 0.00D+00 RLast= 6.75D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00258 0.00327 0.00384 0.00636 Eigenvalues --- 0.00672 0.01013 0.01251 0.01487 0.01545 Eigenvalues --- 0.01830 0.01900 0.01927 0.02054 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02175 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02238 Eigenvalues --- 0.02245 0.02258 0.02267 0.02286 0.02449 Eigenvalues --- 0.02509 0.02512 0.02798 0.03565 0.04030 Eigenvalues --- 0.04901 0.05042 0.05385 0.05631 0.05661 Eigenvalues --- 0.05682 0.05925 0.06305 0.06690 0.06926 Eigenvalues --- 0.07829 0.08490 0.08555 0.09212 0.12503 Eigenvalues --- 0.14036 0.14682 0.15492 0.15974 0.15998 Eigenvalues --- 0.16000 0.16006 0.16010 0.16012 0.16033 Eigenvalues --- 0.16048 0.16105 0.16174 0.16369 0.17194 Eigenvalues --- 0.17806 0.20311 0.21092 0.21727 0.21962 Eigenvalues --- 0.22536 0.22798 0.23090 0.23910 0.24202 Eigenvalues --- 0.24439 0.24742 0.24946 0.25016 0.25206 Eigenvalues --- 0.25434 0.25713 0.25918 0.26559 0.27403 Eigenvalues --- 0.28233 0.28715 0.30862 0.31841 0.32244 Eigenvalues --- 0.32877 0.33722 0.34260 0.34452 0.34457 Eigenvalues --- 0.34563 0.34632 0.34888 0.35125 0.35338 Eigenvalues --- 0.35364 0.35422 0.35480 0.35527 0.35552 Eigenvalues --- 0.35598 0.35902 0.36042 0.36155 0.36573 Eigenvalues --- 0.37093 0.41314 0.42070 0.42336 0.42455 Eigenvalues --- 0.43485 0.44796 0.45038 0.45823 0.46208 Eigenvalues --- 0.46586 0.46799 0.47254 0.47471 0.47690 Eigenvalues --- 0.48501 0.49533 0.49798 0.50048 0.52626 Eigenvalues --- 0.52817 0.53821 0.55349 0.56425 0.61062 Eigenvalues --- 0.63239 0.66841 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.61904155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58204383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.531771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634628 2.626967 2 9 0 -3.562394 -1.014974 1.752433 3 9 0 -6.953973 -0.905603 -1.479294 4 8 0 -0.769888 0.274399 -1.204653 5 7 0 -2.137325 1.986086 0.763322 6 7 0 1.555952 -1.069004 0.257764 7 7 0 -1.854301 2.696408 -0.350248 8 7 0 -3.725066 3.486013 0.631350 9 7 0 8.612460 0.930621 -1.744866 10 6 0 -1.497531 -0.216586 -0.102439 11 6 0 -0.873337 -1.583199 0.304559 12 6 0 -1.380394 0.793584 1.067029 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802360 -2.536723 -0.889494 15 6 0 0.488934 -1.406949 0.914056 16 6 0 -3.934269 -0.801747 0.468443 17 6 0 -3.417891 -0.209622 -1.772297 18 6 0 2.655408 -0.964878 1.078218 19 6 0 -5.274558 -0.971998 0.160049 20 6 0 -4.752585 -0.369378 -2.133823 21 6 0 -3.259318 2.458878 1.324960 22 6 0 2.411234 -1.234828 2.402462 23 6 0 -5.660635 -0.748163 -1.155005 24 6 0 3.942448 -0.572231 0.492006 25 6 0 -2.835220 3.584356 -0.383887 26 6 0 5.139126 -0.645886 1.221770 27 6 0 3.981894 -0.108000 -0.831998 28 6 0 6.341861 -0.258922 0.652605 29 6 0 5.179280 0.280126 -1.412943 30 6 0 6.366920 0.207665 -0.670656 31 6 0 7.604533 0.605951 -1.262767 32 1 0 -1.531701 -2.009327 1.068491 33 1 0 -0.329663 1.063309 1.196373 34 1 0 -1.763195 0.383654 2.000253 35 1 0 -0.133377 -2.135645 -1.652285 36 1 0 -1.793950 -2.674877 -1.328515 37 1 0 -0.424967 -3.511935 -0.571084 38 1 0 -0.984555 1.224227 -1.279173 39 1 0 -2.686346 0.080407 -2.518313 40 1 0 -5.988808 -1.266185 0.920338 41 1 0 -5.089228 -0.205191 -3.151702 42 1 0 -3.685164 2.035990 2.223785 43 1 0 3.094479 -1.210537 3.240056 44 1 0 -2.900044 4.327738 -1.166310 45 1 0 5.137003 -1.019547 2.240716 46 1 0 3.056221 -0.054249 -1.394911 47 1 0 7.263716 -0.320214 1.221951 48 1 0 5.202727 0.641047 -2.436246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546399 4.266723 6.301645 0.000000 5 N 4.998383 3.466341 6.049073 2.944942 0.000000 6 N 2.562184 5.332393 8.686937 3.058255 4.819695 7 N 5.870453 4.594911 6.344752 2.787846 1.350815 8 N 7.094328 4.641355 5.845250 4.734813 2.188177 9 N 9.345411 12.815752 15.676609 9.420771 11.088864 10 C 3.816031 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593853 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952695 4.112576 6.391460 2.828920 4.996973 15 C 1.749285 4.155692 7.834305 2.983369 4.293326 16 C 5.234478 1.353656 3.594868 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254449 9.944072 4.298832 5.637166 19 C 6.553960 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558645 21 C 5.883544 3.513152 5.730100 4.167512 1.340834 22 C 1.712618 6.012911 10.143151 5.040692 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622817 11.078319 5.079522 6.601685 25 C 7.016896 5.123132 6.190620 3.986861 2.087489 26 C 4.703081 8.725495 12.393798 6.453751 7.751399 27 C 4.966720 8.026092 10.984004 4.781687 6.661463 28 C 6.077429 9.993773 13.481186 7.369587 8.772053 29 C 6.285471 9.386893 12.191234 5.952817 7.821710 30 C 6.759672 10.293565 13.391768 7.157069 8.805752 31 C 8.184271 11.679858 14.638366 8.381183 10.045577 32 H 2.797563 2.362250 6.091834 3.311034 4.052559 33 H 3.242733 3.883170 7.410620 2.565366 2.075257 34 H 3.292187 2.292311 6.380721 3.357084 2.058581 35 H 4.400360 4.960459 6.932781 2.532554 5.180698 36 H 4.822492 3.921086 5.457005 3.124464 5.120378 37 H 3.893412 4.634327 7.088421 3.854439 5.911095 38 H 5.145719 4.566169 6.341148 0.976631 2.465987 39 H 6.426539 4.495174 4.501601 2.331555 3.834341 40 H 6.972095 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370553 42 H 5.779757 3.089600 5.748989 4.832827 2.128672 43 H 2.449533 6.823871 11.105702 6.074027 6.612441 44 H 7.958833 6.123916 6.627228 4.579148 3.128667 45 H 4.435732 8.713091 12.650817 6.959615 8.008270 46 H 4.892904 7.391537 10.046686 3.844908 5.982797 47 H 6.781245 10.861342 14.483856 8.413131 9.690663 48 H 7.109328 9.854683 12.291999 6.109287 8.119282 6 7 8 9 10 6 N 0.000000 7 N 5.116427 0.000000 8 N 6.984046 2.255388 0.000000 9 N 7.602851 10.705889 12.821505 0.000000 10 C 3.190630 2.945205 4.382876 10.306579 0.000000 11 C 2.483552 4.439155 5.825467 10.024959 1.556565 12 C 3.570192 2.419505 3.596732 10.381843 1.549781 13 C 4.631067 3.311404 4.125345 11.732342 1.531776 14 C 3.005334 5.364982 6.865023 10.069408 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500758 4.151338 4.295950 12.857692 2.570216 17 C 5.440477 3.593333 4.419230 12.084298 2.544849 18 C 1.375787 5.981890 7.792341 6.859242 4.381870 19 C 6.831897 5.041405 4.743091 14.145598 3.860762 20 C 6.782831 4.580418 4.854484 13.433753 3.839953 21 C 6.063966 2.199276 1.324018 12.357125 3.507061 22 C 2.314894 6.420811 7.942126 7.768186 4.752871 23 C 7.360570 5.196237 4.986556 14.383585 4.326882 24 C 2.448881 6.707883 8.676378 5.391770 5.483905 25 C 6.430230 1.323550 1.353589 11.829791 4.039280 26 C 3.734632 7.908868 9.797708 4.832221 6.781080 27 C 2.827774 6.492916 8.628763 4.832619 5.528846 28 C 4.870016 8.770220 10.740950 3.509772 7.875782 29 C 4.211879 7.512590 9.682161 3.509992 6.822313 30 C 5.063326 8.595637 10.690696 2.592112 7.896357 31 C 6.457772 9.729966 11.842392 1.163507 9.212518 32 H 3.327926 4.925529 5.933018 10.929881 2.141533 33 H 2.997213 2.717273 4.209217 9.414354 2.165401 34 H 4.020351 3.298785 3.917584 11.044425 2.202767 35 H 2.764026 5.292033 7.051117 9.268238 2.818815 36 H 4.039424 5.459977 6.747359 11.021177 2.763027 37 H 3.252528 6.374581 7.829928 10.138499 3.497047 38 H 3.751700 1.945938 4.034374 9.612793 1.929712 39 H 5.198542 3.498037 4.753680 11.357118 2.708862 40 H 7.576364 5.866062 5.271758 15.004210 4.724331 41 H 7.518580 5.170316 5.458700 13.820475 4.711520 42 H 6.401212 3.227051 2.154068 12.969333 3.907833 43 H 3.358744 7.255682 8.681539 7.738354 5.766001 44 H 7.142038 2.102564 2.149592 12.017192 4.873372 45 H 4.093712 8.330652 10.071068 5.636206 7.081820 46 H 2.451911 5.724566 7.913598 5.653692 4.736400 47 H 5.836859 9.731910 11.644291 3.490803 8.861388 48 H 4.845713 7.640520 9.859486 3.491152 7.146723 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829229 4.486599 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665093 4.402273 5.860724 4.277703 2.217201 19 C 4.445806 4.370859 2.449836 4.852882 5.828855 20 C 4.740003 4.792661 2.440234 4.674401 6.151393 21 C 4.803385 2.523904 3.401646 5.991368 5.400265 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074035 5.063091 2.795242 5.183849 6.521673 24 C 4.924325 5.525282 6.981921 5.317986 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153824 6.678335 8.287731 6.582853 4.722096 27 C 5.200120 5.759625 6.970122 5.365732 4.115427 28 C 7.343973 7.804661 9.381879 7.655477 5.970182 29 C 6.561705 7.031588 8.235459 6.632395 5.500954 30 C 7.521939 7.961390 9.361821 7.679722 6.298334 31 C 8.895121 9.283968 10.655547 8.982849 7.708571 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187424 2.617629 34 H 2.745130 1.088800 2.861437 4.219295 3.075414 35 H 2.163787 4.186896 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744755 3.881857 2.131041 3.612732 4.906709 40 H 5.162143 5.049916 3.426957 5.638174 6.479275 41 H 5.623022 5.705322 3.426524 5.378743 7.006462 42 H 4.968735 2.862450 3.710864 6.238010 5.567074 43 H 4.949706 5.363118 7.152790 5.830720 3.498245 44 H 6.419515 4.448302 4.798237 7.183157 6.978520 45 H 6.339606 6.865963 8.569704 6.883028 4.849191 46 H 4.546132 5.144270 6.109900 4.615926 3.708380 47 H 8.285432 8.716948 10.374168 8.627438 6.868294 48 H 7.026937 7.458799 8.474953 6.967907 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619839 6.751355 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091337 6.838638 4.145977 4.710844 22 C 6.647811 7.242813 1.373359 8.010549 8.523331 23 C 2.370401 2.387672 8.613409 1.388713 1.387846 24 C 7.880095 7.709289 1.467749 9.231642 9.085137 25 C 4.601333 4.081844 7.278754 5.196787 4.729754 26 C 9.105948 9.076194 2.508230 10.472746 10.449038 27 C 8.052209 7.459980 2.478453 9.349468 8.834828 28 C 10.292105 10.056606 3.777494 11.648703 11.439541 29 C 9.368396 8.618605 3.758437 10.645415 9.979152 30 C 10.413019 9.855469 4.267171 11.730545 11.230193 31 C 11.752559 11.064294 5.695749 13.053172 12.426116 32 H 2.755111 3.855739 4.315420 3.988771 4.828906 33 H 4.123287 4.468837 3.610838 5.446873 5.718831 34 H 2.909497 4.161985 4.710917 4.189727 5.156945 35 H 4.552312 3.809462 4.074758 5.574080 4.968768 36 H 3.364319 2.985232 5.339779 4.150934 3.836322 37 H 4.554221 4.615818 4.323934 5.523075 5.571902 38 H 3.982404 2.867092 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846461 2.167060 8.857129 3.404414 1.084604 42 H 3.346046 4.591609 7.107769 3.979092 5.090572 43 H 7.566521 8.278675 2.219611 8.920994 9.547907 44 H 5.482122 4.606845 7.994544 5.956908 5.141098 45 H 9.245343 9.484011 2.740932 10.617535 10.833433 46 H 7.273086 6.486962 2.665757 8.524203 7.850015 47 H 11.233633 11.093894 4.655401 12.600031 12.476182 48 H 9.695544 8.687895 4.628097 10.914035 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711864 8.834449 0.000000 24 C 7.857917 2.536433 9.744886 0.000000 25 C 2.089669 7.649415 5.229562 7.998823 0.000000 26 C 8.954556 3.030228 11.058678 1.403573 9.168602 27 C 7.979755 3.768082 9.669153 1.403586 7.765779 28 C 10.001057 4.411828 12.147705 2.425106 10.003195 29 C 9.135262 4.951210 10.891634 2.425922 8.729782 30 C 10.085381 5.212705 12.075193 2.799659 9.806307 31 C 11.320465 6.617607 13.334539 4.228263 10.891820 32 H 4.797425 4.233918 4.856188 5.688927 5.924343 33 H 3.247619 3.774732 6.101613 4.628397 3.889821 34 H 2.645932 4.495233 5.140691 5.978536 4.132535 35 H 6.304374 4.871086 5.720400 4.863599 6.451914 36 H 5.961852 5.803231 4.323609 6.375083 6.415182 37 H 6.875982 4.698002 5.949085 5.370879 7.496779 38 H 3.671569 5.579674 5.076560 5.535314 3.129968 39 H 4.555894 7.206191 3.375134 7.309506 4.105556 40 H 4.635723 8.529852 2.164046 9.964682 5.930756 41 H 5.521444 9.389665 2.146654 9.745896 5.205960 42 H 1.080770 6.920711 4.803147 8.245140 3.149570 43 H 7.583069 1.081193 9.807261 2.945889 8.443061 44 H 3.134987 8.478676 5.778042 8.577844 1.081206 45 H 9.134345 2.739038 11.322260 2.164496 9.572920 46 H 7.321170 4.028624 8.747722 2.148060 6.997905 47 H 10.884311 5.077077 13.148077 3.409862 10.945907 48 H 9.437022 5.892744 11.026519 3.411013 8.802490 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810463 6.134055 8.076501 7.512416 8.386174 33 H 5.729716 4.906707 6.822991 6.145760 7.004438 34 H 7.021967 6.424128 8.241420 7.736834 8.559410 35 H 6.186991 4.660436 7.124838 5.841024 6.979152 36 H 7.660829 6.340012 8.715107 7.573976 8.679955 37 H 6.510583 5.574520 7.607199 6.818801 7.744358 38 H 6.873973 5.161435 7.720613 6.237154 7.446334 39 H 8.703662 6.880740 9.574883 7.945427 9.240761 40 H 11.149285 10.189552 12.374638 11.513535 12.544621 41 H 11.132865 9.363532 12.047632 10.425981 11.728997 42 H 9.277100 8.527501 10.405598 9.741007 10.619085 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750288 8.194426 10.476579 9.039883 10.153684 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319135 3.301869 0.000000 34 H 9.922250 2.578396 1.778530 0.000000 35 H 8.218474 3.061681 4.287969 4.726965 0.000000 36 H 9.954879 2.501474 4.742703 4.520648 1.775697 37 H 9.050319 2.484129 4.905695 4.855743 1.774315 38 H 8.611328 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308753 4.507654 4.621861 3.489777 40 H 13.894235 4.521063 6.126064 4.663045 6.454488 41 H 12.859144 5.806973 6.570259 6.160509 5.525881 42 H 11.902030 4.726171 3.641575 2.544434 6.711307 43 H 6.626887 5.172553 4.590399 5.260756 5.933791 44 H 11.144826 6.857484 4.779710 5.184144 7.047406 45 H 4.583159 6.842909 5.942507 7.045533 6.646656 46 H 4.597876 5.562347 4.407709 5.911486 3.817327 47 H 2.673531 8.957456 7.718433 9.087702 8.140885 48 H 2.673378 8.041156 6.631860 8.262738 6.066187 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982532 4.821385 0.000000 39 H 3.131067 4.670167 2.395806 0.000000 40 H 4.963728 6.182561 6.006875 4.954179 0.000000 41 H 4.503579 6.272916 4.732646 2.501317 4.303076 42 H 6.195789 7.015671 4.496994 5.225843 4.232034 43 H 6.849297 5.675184 6.556677 8.260949 9.374982 44 H 7.091289 8.242619 3.648783 4.462443 6.722093 45 H 7.969796 6.712208 7.409293 9.222964 11.206601 46 H 5.513280 4.975234 4.239784 5.852968 9.414973 47 H 9.700032 8.515745 8.756421 10.637378 13.289667 48 H 7.821503 7.238580 6.321502 7.909395 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432562 7.585269 0.000000 44 H 5.411262 4.166686 9.274851 0.000000 45 H 11.589528 9.336339 2.281899 10.236964 0.000000 46 H 8.334112 7.931603 4.777173 7.398051 4.298749 47 H 13.104858 11.244259 4.716774 11.428442 2.459645 48 H 10.351441 10.131948 6.331940 8.992182 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628217 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061397261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518748428 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001227 -0.000001693 -0.000001304 2 9 0.000000786 -0.000001163 0.000000973 3 9 -0.000000748 0.000000884 0.000002543 4 8 -0.000000452 0.000000740 0.000000584 5 7 0.000000120 -0.000000443 0.000002438 6 7 -0.000000034 -0.000000218 -0.000001316 7 7 -0.000000024 0.000000194 0.000002518 8 7 0.000000316 -0.000000611 0.000004050 9 7 -0.000000850 0.000001117 -0.000003234 10 6 -0.000000191 0.000000026 0.000000577 11 6 0.000000151 -0.000000250 -0.000000687 12 6 0.000000571 -0.000000768 0.000001139 13 6 -0.000000277 0.000000267 0.000001051 14 6 -0.000000406 0.000000566 -0.000001207 15 6 0.000000590 -0.000000534 -0.000001188 16 6 0.000000329 -0.000000302 0.000001212 17 6 -0.000000681 0.000001108 0.000001553 18 6 0.000000389 -0.000000708 -0.000001821 19 6 0.000000073 -0.000000160 0.000001810 20 6 -0.000000940 0.000001341 0.000001883 21 6 0.000000610 -0.000000855 0.000002995 22 6 0.000001064 -0.000001564 -0.000001747 23 6 -0.000000436 0.000000686 0.000002171 24 6 0.000000270 -0.000000313 -0.000002103 25 6 -0.000000243 0.000000305 0.000003579 26 6 0.000000733 -0.000000721 -0.000002660 27 6 -0.000000337 0.000000570 -0.000001995 28 6 0.000000272 -0.000000327 -0.000003174 29 6 -0.000000434 0.000000899 -0.000002040 30 6 -0.000000266 0.000000450 -0.000002720 31 6 -0.000000691 0.000000801 -0.000002936 32 1 0.000000528 -0.000000712 -0.000000555 33 1 0.000000549 -0.000000777 0.000000859 34 1 0.000000900 -0.000001282 0.000001045 35 1 -0.000000725 0.000001042 -0.000001275 36 1 -0.000000553 0.000000821 -0.000000870 37 1 -0.000000226 0.000000348 -0.000002048 38 1 -0.000000591 0.000000818 0.000001234 39 1 -0.000001156 0.000001584 0.000001291 40 1 0.000000433 -0.000000644 0.000001927 41 1 -0.000001420 0.000001983 0.000002172 42 1 0.000001036 -0.000001415 0.000002925 43 1 0.000001494 -0.000002078 -0.000002119 44 1 -0.000000546 0.000000723 0.000004109 45 1 0.000001020 -0.000001412 -0.000002922 46 1 -0.000000636 0.000000882 -0.000001394 47 1 0.000000527 -0.000000756 -0.000003431 48 1 -0.000001122 0.000001549 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000047 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= -2.18D-11 DEPred=-3.53D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00214 0.00352 0.00370 0.00644 Eigenvalues --- 0.00672 0.01021 0.01272 0.01477 0.01544 Eigenvalues --- 0.01829 0.01901 0.01926 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02204 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02286 0.02461 Eigenvalues --- 0.02510 0.02514 0.02798 0.03551 0.04058 Eigenvalues --- 0.04904 0.05108 0.05408 0.05635 0.05664 Eigenvalues --- 0.05682 0.05918 0.06308 0.06697 0.06910 Eigenvalues --- 0.07847 0.08509 0.08561 0.09213 0.12571 Eigenvalues --- 0.14277 0.14705 0.15539 0.15974 0.15998 Eigenvalues --- 0.16000 0.16007 0.16009 0.16012 0.16034 Eigenvalues --- 0.16048 0.16110 0.16183 0.16368 0.17195 Eigenvalues --- 0.17816 0.20329 0.21073 0.21817 0.22006 Eigenvalues --- 0.22557 0.22810 0.23216 0.23962 0.24220 Eigenvalues --- 0.24510 0.24729 0.24948 0.25012 0.25207 Eigenvalues --- 0.25436 0.25704 0.25935 0.26628 0.27393 Eigenvalues --- 0.28210 0.28738 0.30890 0.31895 0.32311 Eigenvalues --- 0.32887 0.33741 0.34263 0.34452 0.34465 Eigenvalues --- 0.34560 0.34644 0.34882 0.35170 0.35339 Eigenvalues --- 0.35367 0.35432 0.35484 0.35532 0.35552 Eigenvalues --- 0.35624 0.35902 0.36058 0.36190 0.36584 Eigenvalues --- 0.37059 0.41313 0.42200 0.42354 0.42599 Eigenvalues --- 0.43497 0.44816 0.45130 0.45904 0.46231 Eigenvalues --- 0.46597 0.46897 0.47371 0.47543 0.47694 Eigenvalues --- 0.48616 0.49616 0.49830 0.50139 0.52576 Eigenvalues --- 0.53199 0.53883 0.55683 0.56422 0.61071 Eigenvalues --- 0.63303 0.66896 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.17815672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41172748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007722 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 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2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.056271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634565 2.626972 2 9 0 -3.562405 -1.015011 1.752411 3 9 0 -6.953950 -0.905625 -1.479352 4 8 0 -0.769884 0.274457 -1.204614 5 7 0 -2.137372 1.986085 0.763378 6 7 0 1.555965 -1.068992 0.257760 7 7 0 -1.854345 2.696436 -0.350173 8 7 0 -3.725149 3.485973 0.631405 9 7 0 8.612499 0.930493 -1.744915 10 6 0 -1.497534 -0.216560 -0.102421 11 6 0 -0.873327 -1.583174 0.304555 12 6 0 -1.380423 0.793589 1.067069 13 6 0 -2.971688 -0.418601 -0.466270 14 6 0 -0.802340 -2.536677 -0.889514 15 6 0 0.488943 -1.406919 0.914053 16 6 0 -3.934270 -0.801764 0.468421 17 6 0 -3.417875 -0.209586 -1.772300 18 6 0 2.655418 -0.964853 1.078216 19 6 0 -5.274553 -0.972029 0.160009 20 6 0 -4.752562 -0.369354 -2.133844 21 6 0 -3.259389 2.458836 1.325003 22 6 0 2.411236 -1.234774 2.402464 23 6 0 -5.660619 -0.748173 -1.155045 24 6 0 3.942463 -0.572231 0.491998 25 6 0 -2.835285 3.584359 -0.383813 26 6 0 5.139127 -0.645791 1.221795 27 6 0 3.981930 -0.108123 -0.832048 28 6 0 6.341868 -0.258859 0.652619 29 6 0 5.179322 0.279970 -1.413005 30 6 0 6.366947 0.207602 -0.670686 31 6 0 7.604566 0.605853 -1.262808 32 1 0 -1.531687 -2.009321 1.068480 33 1 0 -0.329698 1.063329 1.196425 34 1 0 -1.763225 0.383637 2.000283 35 1 0 -0.133367 -2.135576 -1.652302 36 1 0 -1.793930 -2.674838 -1.328533 37 1 0 -0.424932 -3.511888 -0.571123 38 1 0 -0.984565 1.224283 -1.279121 39 1 0 -2.686327 0.080469 -2.518303 40 1 0 -5.988808 -1.266241 0.920284 41 1 0 -5.089196 -0.205150 -3.151724 42 1 0 -3.685240 2.035917 2.223811 43 1 0 3.094478 -1.210475 3.240061 44 1 0 -2.900114 4.327757 -1.166221 45 1 0 5.136991 -1.019349 2.240779 46 1 0 3.056268 -0.054442 -1.394987 47 1 0 7.263711 -0.320078 1.221992 48 1 0 5.202785 0.640794 -2.436341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546366 4.266720 6.301647 0.000000 5 N 4.998345 3.466335 6.049070 2.944942 0.000000 6 N 2.562184 5.332411 8.686938 3.058262 4.819739 7 N 5.870410 4.594907 6.344750 2.787849 1.350814 8 N 7.094292 4.641335 5.845218 4.734806 2.188177 9 N 9.345414 12.815794 15.676612 9.420797 11.088983 10 C 3.816010 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106484 6.373019 2.395639 3.814176 12 C 3.593817 2.915780 6.358914 2.408900 1.444730 13 C 4.998071 2.372171 4.137866 2.423515 2.826770 14 C 3.952714 4.112566 6.391443 2.828925 4.996972 15 C 1.749287 4.155702 7.834305 2.983358 4.293333 16 C 5.234478 1.353657 3.594868 3.737732 3.329856 17 C 6.232842 3.618451 3.615814 2.751077 3.590309 18 C 2.536820 6.254469 9.944075 4.298825 5.637197 19 C 6.553964 2.338598 2.347826 4.869083 4.353894 20 C 7.393716 4.115377 2.358400 4.140011 4.558641 21 C 5.883510 3.513133 5.730077 4.167506 1.340835 22 C 1.712617 6.012925 10.143153 5.040666 5.809507 23 C 7.505220 3.595414 1.342636 4.996751 4.854872 24 C 3.975864 7.622844 11.078321 5.079526 6.601744 25 C 7.016855 5.123120 6.190603 3.986859 2.087489 26 C 4.703082 8.725511 12.393798 6.453737 7.751410 27 C 4.966724 8.026137 10.984011 4.781727 6.661603 28 C 6.077431 9.993795 13.481186 7.369582 8.772089 29 C 6.285475 9.386940 12.191240 5.952857 7.821859 30 C 6.759675 10.293601 13.391770 7.157088 8.805850 31 C 8.184274 11.679897 14.638368 8.381206 10.045687 32 H 2.797569 2.362252 6.091842 3.311034 4.052556 33 H 3.242688 3.883171 7.410619 2.565360 2.075257 34 H 3.292156 2.292315 6.380728 3.357083 2.058581 35 H 4.400379 4.960447 6.932751 2.532556 5.180698 36 H 4.822507 3.921065 5.456983 3.124479 5.120375 37 H 3.893446 4.634322 7.088410 3.854441 5.911095 38 H 5.145683 4.566167 6.341148 0.976631 2.465990 39 H 6.426525 4.495174 4.501600 2.331559 3.834339 40 H 6.972103 2.577398 2.611475 5.841756 5.043391 41 H 8.346435 5.199760 2.600922 4.762113 5.370549 42 H 5.779729 3.089573 5.748960 4.832819 2.128672 43 H 2.449530 6.823885 11.105706 6.073998 6.612429 44 H 7.958792 6.123905 6.627211 4.579147 3.128667 45 H 4.435732 8.713095 12.650817 6.959586 8.008227 46 H 4.892909 7.391593 10.046696 3.844978 5.982992 47 H 6.781245 10.861357 14.483853 8.413117 9.690670 48 H 7.109333 9.854740 12.292007 6.109347 8.119477 6 7 8 9 10 6 N 0.000000 7 N 5.116468 0.000000 8 N 6.984088 2.255388 0.000000 9 N 7.602850 10.706011 12.821659 0.000000 10 C 3.190647 2.945206 4.382866 10.306614 0.000000 11 C 2.483552 4.439158 5.825459 10.024956 1.556566 12 C 3.570233 2.419505 3.596731 10.381931 1.549781 13 C 4.631076 3.311403 4.125323 11.732365 1.531776 14 C 3.005318 5.364985 6.865007 10.069368 2.546714 15 C 1.297479 4.891502 6.463657 8.861477 2.529084 16 C 5.500769 4.151336 4.295926 12.857720 2.570215 17 C 5.440478 3.593332 4.419205 12.084305 2.544848 18 C 1.375788 5.981914 7.792376 6.859243 4.381879 19 C 6.831905 5.041403 4.743063 14.145619 3.860761 20 C 6.782829 4.580416 4.854454 13.433753 3.839952 21 C 6.064009 2.199277 1.324017 12.357263 3.507052 22 C 2.314893 6.420795 7.942124 7.768191 4.752862 23 C 7.360572 5.196236 4.986525 14.383593 4.326882 24 C 2.448881 6.707937 8.676447 5.391771 5.483923 25 C 6.430269 1.323549 1.353590 11.829935 4.039275 26 C 3.734638 7.908869 9.797726 4.832220 6.781081 27 C 2.827766 6.493063 8.628923 4.832620 5.528892 28 C 4.870020 8.770248 10.740998 3.509771 7.875792 29 C 4.211873 7.512748 9.682339 3.509992 6.822359 30 C 5.063325 8.595735 10.690817 2.592111 7.896386 31 C 6.457771 9.730078 11.842533 1.163507 9.212550 32 H 3.327924 4.925529 5.933007 10.929877 2.141534 33 H 2.997268 2.717269 4.209221 9.414458 2.165400 34 H 4.020390 3.298785 3.917584 11.044510 2.202769 35 H 2.764015 5.292035 7.051101 9.268200 2.818813 36 H 4.039413 5.459983 6.747337 11.021141 2.763030 37 H 3.252497 6.374584 7.829914 10.138427 3.497048 38 H 3.751720 1.945943 4.034371 9.612851 1.929712 39 H 5.198541 3.498037 4.753659 11.357118 2.708863 40 H 7.576373 5.866059 5.271730 15.004235 4.724330 41 H 7.518575 5.170315 5.458670 13.820465 4.711520 42 H 6.401254 3.227051 2.154069 12.969470 3.907821 43 H 3.358744 7.255659 8.681534 7.738365 5.765989 44 H 7.142077 2.102564 2.149592 12.017343 4.873368 45 H 4.093725 8.330598 10.071025 5.636204 7.081807 46 H 2.451896 5.724778 7.913813 5.653693 4.736468 47 H 5.836864 9.731906 11.644306 3.490802 8.861388 48 H 4.845704 7.640735 9.859722 3.491153 7.146783 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905518 3.061282 0.000000 15 C 1.502776 2.891398 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395358 3.829216 4.486604 17 C 3.560168 3.635875 1.395881 3.610496 4.890126 18 C 3.665094 4.402302 5.860730 4.277697 2.217202 19 C 4.445805 4.370859 2.449836 4.852866 5.828860 20 C 4.740001 4.792661 2.440234 4.674388 6.151390 21 C 4.803379 2.523903 3.401628 5.991354 5.400272 22 C 3.912923 4.502691 6.153995 4.781124 2.437255 23 C 5.074034 5.063091 2.795242 5.183833 6.521674 24 C 4.924325 5.525332 6.981932 5.317968 3.577938 25 C 5.570146 3.465556 4.006132 6.469596 6.135781 26 C 6.153830 6.678345 8.287732 6.582865 4.722101 27 C 5.200112 5.759737 6.970151 5.365671 4.115423 28 C 7.343977 7.804691 9.381884 7.655477 5.970185 29 C 6.561698 7.031702 8.235489 6.632332 5.500950 30 C 7.521938 7.961465 9.361839 7.679690 6.298334 31 C 8.895118 9.284051 10.655568 8.982812 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845162 1.092482 3.455544 4.187431 2.617640 34 H 2.745133 1.088800 2.861442 4.219296 3.075426 35 H 2.163787 4.186900 3.522888 1.090986 2.739414 36 H 2.169382 4.235550 2.687232 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733461 38 H 3.225247 2.418017 2.703415 3.785474 3.728869 39 H 3.744757 3.881857 2.131042 3.612729 4.906703 40 H 5.162142 5.049916 3.426957 5.638157 6.479281 41 H 5.623021 5.705321 3.426524 5.378731 7.006457 42 H 4.968724 2.862448 3.710842 6.237990 5.567081 43 H 4.949705 5.363107 7.152785 5.830729 3.498245 44 H 6.419513 4.448301 4.798226 7.183152 6.978521 45 H 6.339621 6.865933 8.569696 6.883072 4.849202 46 H 4.546117 5.144425 6.109942 4.615826 3.708371 47 H 8.285439 8.716956 10.374167 8.627453 6.868299 48 H 7.026925 7.458945 8.474993 6.967820 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619851 6.751352 0.000000 19 C 1.385810 2.786107 7.982957 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438125 4.091317 6.838676 4.145953 4.710822 22 C 6.647817 7.242804 1.373359 8.010556 8.523324 23 C 2.370400 2.387672 8.613413 1.388713 1.387847 24 C 7.880112 7.709289 1.467749 9.231655 9.085135 25 C 4.601320 4.081829 7.278782 5.196772 4.729737 26 C 9.105956 9.076187 2.508232 10.472753 10.449031 27 C 8.052241 7.459992 2.478453 9.349492 8.834833 28 C 10.292117 10.056601 3.777495 11.648713 11.439535 29 C 9.368430 8.618617 3.758438 10.645440 9.979156 30 C 10.413043 9.855473 4.267172 11.730563 11.230192 31 C 11.752585 11.064299 5.695750 13.053192 12.426115 32 H 2.755117 3.855747 4.315421 3.988777 4.828914 33 H 4.123287 4.468834 3.610875 5.446874 5.718828 34 H 2.909504 4.161990 4.710949 4.189734 5.156950 35 H 4.552294 3.809439 4.074757 5.574056 4.968741 36 H 3.364299 2.985229 5.339775 4.150910 3.836311 37 H 4.554215 4.615813 4.323918 5.523066 5.571894 38 H 3.982402 2.867090 4.857862 5.029799 4.179478 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650920 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346018 4.591586 7.107809 3.979061 5.090546 43 H 7.566527 8.278664 2.219613 8.921001 9.547899 44 H 5.482109 4.606831 7.994570 5.956893 5.141080 45 H 9.245343 9.484000 2.740936 10.617538 10.833425 46 H 7.273129 6.486984 2.665757 8.524234 7.850027 47 H 11.233640 11.093884 4.655402 12.600036 12.476173 48 H 9.695586 8.687915 4.628098 10.914066 10.011036 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711841 8.834450 0.000000 24 C 7.857986 2.536434 9.744891 0.000000 25 C 2.089669 7.649403 5.229545 7.998885 0.000000 26 C 8.954576 3.030226 11.058678 1.403574 9.168609 27 C 7.979903 3.768089 9.669165 1.403586 7.765936 28 C 10.001104 4.411828 12.147706 2.425106 10.003231 29 C 9.135425 4.951217 10.891646 2.425923 8.729957 30 C 10.085494 5.212710 12.075200 2.799660 9.806419 31 C 11.320593 6.617612 13.334546 4.228264 10.891952 32 H 4.797414 4.233920 4.856196 5.688926 5.924338 33 H 3.247623 3.774723 6.101612 4.628460 3.889821 34 H 2.645932 4.495234 5.140697 5.978585 4.132535 35 H 6.304361 4.871096 5.720373 4.863586 6.451905 36 H 5.961831 5.803237 4.323588 6.375069 6.415174 37 H 6.875971 4.698013 5.949076 5.370843 7.496773 38 H 3.671567 5.579650 5.076560 5.535335 3.129968 39 H 4.555879 7.206176 3.375134 7.309500 4.105543 40 H 4.635701 8.529865 2.164046 9.964699 5.930742 41 H 5.521422 9.389655 2.146654 9.745888 5.205942 42 H 1.080770 6.920720 4.803118 8.245209 3.149571 43 H 7.583068 1.081193 9.807263 2.945893 8.443043 44 H 3.134987 8.478662 5.778025 8.577904 1.081206 45 H 9.134310 2.739031 11.322259 2.164497 9.572867 46 H 7.321369 4.028633 8.747740 2.148059 6.998124 47 H 10.884328 5.077075 13.148075 3.409862 10.945910 48 H 9.437233 5.892753 11.026535 3.411013 8.802727 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428605 32 H 6.810468 6.134047 8.076504 7.512407 8.386171 33 H 5.729728 4.906847 6.823027 6.145899 7.004530 34 H 7.021982 6.424230 8.241451 7.736940 8.559484 35 H 6.187010 4.660371 7.124843 5.840959 6.979122 36 H 7.660842 6.339960 8.715109 7.573921 8.679928 37 H 6.510593 5.574418 7.607189 6.818697 7.744298 38 H 6.873963 5.161517 7.720618 6.237240 7.446380 39 H 8.703650 6.880747 9.574873 7.945434 9.240759 40 H 11.149296 10.189579 12.374652 11.513563 12.544643 41 H 11.132854 9.363528 12.047619 10.425975 11.728987 42 H 9.277125 8.527643 10.405649 9.741162 10.619196 43 H 2.927944 4.311013 4.259809 5.312159 5.292820 44 H 9.750292 8.194586 10.476614 9.040064 10.153800 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319234 3.301867 0.000000 34 H 9.922330 2.578394 1.778529 0.000000 35 H 8.218439 3.061681 4.287981 4.726970 0.000000 36 H 9.954847 2.501471 4.742709 4.520645 1.775697 37 H 9.050252 2.484132 4.905701 4.855746 1.774315 38 H 8.611381 4.033208 2.565752 3.473828 3.486037 39 H 10.380499 4.308762 4.507651 4.621866 3.489759 40 H 13.894259 4.521068 6.126065 4.663051 6.454465 41 H 12.859134 5.806981 6.570256 6.160514 5.525853 42 H 11.902156 4.726154 3.641581 2.544433 6.711289 43 H 6.626898 5.172554 4.590383 5.260753 5.933802 44 H 11.144962 6.857480 4.779709 5.184143 7.047399 45 H 4.583157 6.842923 5.942467 7.045508 6.646708 46 H 4.597877 5.562333 4.407902 5.911622 3.817212 47 H 2.673530 8.957462 7.718441 9.087712 8.140907 48 H 2.673379 8.041143 6.632035 8.262871 6.066092 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131076 4.670165 2.395804 0.000000 40 H 4.963700 6.182550 6.006874 4.954179 0.000000 41 H 4.503572 6.272908 4.732644 2.501316 4.303076 42 H 6.195757 7.015654 4.496991 5.225825 4.232003 43 H 6.849303 5.675198 6.556649 8.260932 9.374996 44 H 7.091285 8.242615 3.648784 4.462431 6.722079 45 H 7.969838 6.712268 7.409253 9.222948 11.206608 46 H 5.513195 4.975082 4.239917 5.852986 9.415006 47 H 9.700048 8.515759 8.756408 10.637364 13.289676 48 H 7.821424 7.238440 6.321623 7.909410 11.838727 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432551 7.585276 0.000000 44 H 5.411243 4.166686 9.274830 0.000000 45 H 11.589518 9.336311 2.281876 10.236906 0.000000 46 H 8.334113 7.931786 4.777190 7.398276 4.298749 47 H 13.104843 11.244282 4.716769 11.428441 2.459643 48 H 10.351438 10.132145 6.331959 8.992433 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053842603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511193093 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000003 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2258 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2817 2525. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001000 -0.000001715 -0.000001734 2 9 0.000000636 -0.000001156 0.000000779 3 9 -0.000000904 0.000000841 0.000002549 4 8 -0.000000458 0.000000687 0.000000111 5 7 0.000000219 -0.000000838 0.000002531 6 7 0.000000475 0.000000044 -0.000001325 7 7 -0.000000052 0.000000168 0.000002520 8 7 0.000000546 -0.000000209 0.000003638 9 7 -0.000000857 0.000001174 -0.000003261 10 6 0.000000031 -0.000000314 0.000001006 11 6 0.000000051 0.000000218 -0.000000663 12 6 0.000000707 -0.000000543 0.000001143 13 6 -0.000000236 0.000000370 0.000000609 14 6 -0.000000359 0.000000288 -0.000001276 15 6 0.000000452 -0.000000757 -0.000000516 16 6 0.000000141 -0.000000475 0.000001820 17 6 -0.000000745 0.000001078 0.000001502 18 6 0.000000067 -0.000000871 -0.000001989 19 6 0.000000156 -0.000000146 0.000001871 20 6 -0.000001179 0.000001271 0.000001964 21 6 0.000001028 -0.000001086 0.000002941 22 6 0.000001245 -0.000001540 -0.000001677 23 6 -0.000000073 0.000000865 0.000001932 24 6 0.000000413 -0.000000268 -0.000002085 25 6 -0.000000874 0.000000452 0.000003900 26 6 0.000000825 -0.000000766 -0.000002726 27 6 -0.000000452 0.000000686 -0.000002080 28 6 0.000000087 -0.000000524 -0.000002809 29 6 -0.000000578 0.000000870 -0.000001966 30 6 -0.000000263 0.000000552 -0.000002920 31 6 -0.000000570 0.000000789 -0.000002964 32 1 0.000000531 -0.000000682 -0.000000536 33 1 0.000000511 -0.000000721 0.000000923 34 1 0.000000803 -0.000001428 0.000000986 35 1 -0.000000689 0.000001103 -0.000001282 36 1 -0.000000571 0.000000834 -0.000000875 37 1 -0.000000249 0.000000387 -0.000002031 38 1 -0.000000590 0.000000861 0.000001334 39 1 -0.000001056 0.000001574 0.000001350 40 1 0.000000436 -0.000000645 0.000001947 41 1 -0.000001424 0.000001978 0.000002178 42 1 0.000000908 -0.000001342 0.000002980 43 1 0.000001562 -0.000002016 -0.000002201 44 1 -0.000000483 0.000000688 0.000004077 45 1 0.000000966 -0.000001475 -0.000002908 46 1 -0.000000578 0.000000905 -0.000001378 47 1 0.000000587 -0.000000772 -0.000003424 48 1 -0.000001143 0.000001605 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004077 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000096 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= 3.77D-11 DEPred=-3.06D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00266 0.00337 0.00376 0.00635 Eigenvalues --- 0.00674 0.01012 0.01229 0.01484 0.01544 Eigenvalues --- 0.01829 0.01899 0.01927 0.02054 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02287 0.02455 Eigenvalues --- 0.02509 0.02514 0.02798 0.03566 0.04044 Eigenvalues --- 0.04905 0.05088 0.05393 0.05628 0.05663 Eigenvalues --- 0.05683 0.05920 0.06307 0.06687 0.06915 Eigenvalues --- 0.07844 0.08477 0.08563 0.09202 0.12506 Eigenvalues --- 0.13965 0.14580 0.15468 0.15973 0.15994 Eigenvalues --- 0.16000 0.16004 0.16010 0.16011 0.16032 Eigenvalues --- 0.16043 0.16104 0.16171 0.16365 0.17195 Eigenvalues --- 0.17801 0.20342 0.21077 0.21762 0.21951 Eigenvalues --- 0.22514 0.22795 0.23145 0.23917 0.24202 Eigenvalues --- 0.24463 0.24760 0.24945 0.25013 0.25241 Eigenvalues --- 0.25411 0.25726 0.25918 0.26574 0.27437 Eigenvalues --- 0.28239 0.28720 0.30892 0.31897 0.32153 Eigenvalues --- 0.32851 0.33700 0.34263 0.34434 0.34453 Eigenvalues --- 0.34558 0.34604 0.34894 0.35083 0.35334 Eigenvalues --- 0.35367 0.35415 0.35477 0.35522 0.35554 Eigenvalues --- 0.35578 0.35902 0.36047 0.36176 0.36587 Eigenvalues --- 0.37070 0.41176 0.42155 0.42345 0.42655 Eigenvalues --- 0.43511 0.44708 0.45067 0.45863 0.46095 Eigenvalues --- 0.46484 0.46600 0.47206 0.47452 0.47672 Eigenvalues --- 0.48347 0.49472 0.49768 0.49965 0.52558 Eigenvalues --- 0.53174 0.53833 0.55518 0.56419 0.61006 Eigenvalues --- 0.63180 0.66894 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.14951671D-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: 0.42595 0.57405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004617 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85988 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 -0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A58 2.10895 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 -0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 -0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 -0.00000 0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 -0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 -0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A73 2.07365 0.00000 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D7 1.34183 0.00000 0.00000 -0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00001 0.00000 0.00001 3.00596 D9 0.01325 -0.00000 -0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 0.00000 0.00001 -1.01196 D11 1.06778 0.00000 0.00000 0.00000 0.00001 1.06779 D12 3.13576 0.00000 0.00001 0.00000 0.00001 3.13577 D13 1.94644 0.00000 0.00001 0.00001 0.00002 1.94646 D14 -2.25700 0.00000 0.00001 0.00001 0.00002 -2.25698 D15 -0.18902 0.00000 0.00001 0.00001 0.00002 -0.18900 D16 -0.02051 -0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 -0.00001 -0.00000 -0.00001 -2.99360 D19 0.15652 -0.00000 -0.00001 -0.00000 -0.00001 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 -0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13241 -0.00000 0.00000 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0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87954 0.00000 0.00002 0.00000 0.00003 1.87957 D64 -1.25063 0.00000 0.00002 0.00000 0.00003 -1.25060 D65 -2.23750 0.00000 0.00002 0.00001 0.00003 -2.23747 D66 0.91552 0.00000 0.00002 0.00000 0.00003 0.91555 D67 -0.15487 0.00000 0.00002 0.00000 0.00003 -0.15484 D68 2.99815 0.00000 0.00002 0.00000 0.00003 2.99818 D69 -0.00709 -0.00000 -0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 -0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 -0.00000 -0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12866 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 0.00000 0.00299 D86 -3.12634 0.00000 0.00001 0.00000 0.00001 -3.12633 D87 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D88 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00110 D89 -2.96714 0.00000 0.00004 -0.00000 0.00004 -2.96710 D90 0.17653 0.00000 0.00004 -0.00000 0.00004 0.17657 D91 0.18914 0.00000 0.00005 -0.00000 0.00004 0.18919 D92 -2.95037 0.00000 0.00005 -0.00000 0.00004 -2.95033 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 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-0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.370329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626968 2 9 0 -3.562399 -1.014992 1.752423 3 9 0 -6.953965 -0.905609 -1.479317 4 8 0 -0.769887 0.274420 -1.204639 5 7 0 -2.137343 1.986085 0.763343 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854319 2.696417 -0.350221 8 7 0 -3.725092 3.486003 0.631376 9 7 0 8.612473 0.930575 -1.744885 10 6 0 -1.497532 -0.216578 -0.102433 11 6 0 -0.873334 -1.583190 0.304557 12 6 0 -1.380406 0.793584 1.067044 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802352 -2.536707 -0.889502 15 6 0 0.488937 -1.406939 0.914055 16 6 0 -3.934269 -0.801755 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160032 20 6 0 -4.752577 -0.369366 -2.133831 21 6 0 -3.259341 2.458866 1.324980 22 6 0 2.411235 -1.234811 2.402462 23 6 0 -5.660630 -0.748165 -1.155021 24 6 0 3.942453 -0.572231 0.492003 25 6 0 -2.835243 3.584359 -0.383857 26 6 0 5.139125 -0.645842 1.221782 27 6 0 3.981908 -0.108053 -0.832019 28 6 0 6.341862 -0.258890 0.652612 29 6 0 5.179297 0.280061 -1.412969 30 6 0 6.366930 0.207642 -0.670667 31 6 0 7.604544 0.605916 -1.262783 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329677 1.063315 1.196394 34 1 0 -1.763209 0.383646 2.000262 35 1 0 -0.133373 -2.135620 -1.652291 36 1 0 -1.793942 -2.674864 -1.328522 37 1 0 -0.424954 -3.511918 -0.571098 38 1 0 -0.984560 1.224247 -1.279154 39 1 0 -2.686340 0.080432 -2.518309 40 1 0 -5.988808 -1.266208 0.920316 41 1 0 -5.089217 -0.205171 -3.151711 42 1 0 -3.685187 2.035968 2.223800 43 1 0 3.094479 -1.210519 3.240057 44 1 0 -2.900069 4.327747 -1.166275 45 1 0 5.136997 -1.019459 2.240744 46 1 0 3.056240 -0.054333 -1.394944 47 1 0 7.263712 -0.320149 1.221971 48 1 0 5.202750 0.640940 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546388 4.266723 6.301646 0.000000 5 N 4.998371 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819710 7 N 5.870439 4.594911 6.344749 2.787847 1.350815 8 N 7.094316 4.641355 5.845246 4.734814 2.188177 9 N 9.345412 12.815768 15.676610 9.420779 11.088907 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395639 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112571 6.391455 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298829 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513153 5.730098 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601706 25 C 7.016883 5.123132 6.190615 3.986863 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751399 27 C 4.966722 8.026110 10.984007 4.781703 6.661518 28 C 6.077430 9.993780 13.481186 7.369584 8.772063 29 C 6.285473 9.386911 12.191237 5.952833 7.821768 30 C 6.759673 10.293579 13.391769 7.157076 8.805788 31 C 8.184272 11.679872 14.638366 8.381191 10.045616 32 H 2.797565 2.362249 6.091838 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292313 6.380721 3.357084 2.058581 35 H 4.400366 4.960453 6.932771 2.532555 5.180698 36 H 4.822497 3.921076 5.456999 3.124470 5.120378 37 H 3.893422 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341147 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331556 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089601 5.748988 4.832828 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958820 6.123915 6.627223 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959602 8.008247 46 H 4.892907 7.391560 10.046690 3.844937 5.982876 47 H 6.781244 10.861347 14.483855 8.413124 9.690659 48 H 7.109330 9.854706 12.292002 6.109311 8.119360 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984060 2.255388 0.000000 9 N 7.602850 10.705934 12.821558 0.000000 10 C 3.190635 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381875 1.549781 13 C 4.631071 3.311403 4.125343 11.732350 1.531776 14 C 3.005329 5.364983 6.865021 10.069392 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295949 12.857702 2.570216 17 C 5.440478 3.593330 4.419226 12.084300 2.544848 18 C 1.375787 5.981899 7.792353 6.859242 4.381874 19 C 6.831900 5.041403 4.743089 14.145605 3.860762 20 C 6.782831 4.580414 4.854479 13.433752 3.839953 21 C 6.063981 2.199276 1.324018 12.357172 3.507060 22 C 2.314894 6.420808 7.942125 7.768188 4.752869 23 C 7.360571 5.196234 4.986552 14.383587 4.326882 24 C 2.448881 6.707903 8.676401 5.391770 5.483912 25 C 6.430244 1.323550 1.353589 11.829842 4.039280 26 C 3.734634 7.908865 9.797708 4.832220 6.781079 27 C 2.827770 6.492975 8.628825 4.832619 5.528864 28 C 4.870018 8.770228 10.740961 3.509772 7.875785 29 C 4.211876 7.512653 9.682229 3.509991 6.822331 30 C 5.063325 8.595674 10.690738 2.592111 7.896367 31 C 6.457771 9.730008 11.842441 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997232 2.717273 4.209217 9.414393 2.165401 34 H 4.020365 3.298785 3.917583 11.044457 2.202767 35 H 2.764022 5.292034 7.051115 9.268223 2.818814 36 H 4.039421 5.459979 6.747357 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138472 3.497047 38 H 3.751707 1.945940 4.034376 9.612814 1.929712 39 H 5.198542 3.498033 4.753676 11.357117 2.708862 40 H 7.576367 5.866061 5.271756 15.004219 4.724331 41 H 7.518579 5.170312 5.458695 13.820470 4.711520 42 H 6.401227 3.227051 2.154068 12.969380 3.907833 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142052 2.102564 2.149592 12.017246 4.873372 45 H 4.093718 8.330626 10.071042 5.636205 7.081813 46 H 2.451905 5.724654 7.913686 5.653692 4.736428 47 H 5.836861 9.731903 11.644287 3.490803 8.861387 48 H 4.845709 7.640606 9.859579 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525301 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678336 8.287731 6.582859 4.722098 27 C 5.200116 5.759670 6.970134 5.365707 4.115425 28 C 7.343974 7.804670 9.381880 7.655479 5.970184 29 C 6.561702 7.031633 8.235471 6.632370 5.500952 30 C 7.521939 7.961418 9.361827 7.679710 6.298334 31 C 8.895119 9.283998 10.655554 8.982835 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006461 42 H 4.968735 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883048 4.849196 46 H 4.546125 5.144334 6.109917 4.615884 3.708377 47 H 8.285435 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458857 8.474969 6.967872 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838651 4.145975 4.710841 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601332 4.081840 7.278765 5.196785 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052221 7.459985 2.478453 9.349478 8.834831 28 C 10.292109 10.056604 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645425 9.979154 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909498 4.161985 4.710930 4.189727 5.156945 35 H 4.552305 3.809455 4.074758 5.574071 4.968760 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554218 4.615818 4.323927 5.523072 5.571902 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591608 7.107783 3.979092 5.090570 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994554 5.956905 5.141092 45 H 9.245342 9.484007 2.740934 10.617536 10.833430 46 H 7.273104 6.486972 2.665758 8.524216 7.850021 47 H 11.233635 11.093890 4.655401 12.600032 12.476178 48 H 9.695560 8.687903 4.628098 10.914048 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857941 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998845 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168599 27 C 7.979812 3.768086 9.669158 1.403586 7.765842 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135324 4.951214 10.891639 2.425923 8.729851 30 C 10.085420 5.212707 12.075196 2.799659 9.806347 31 C 11.320509 6.617609 13.334541 4.228263 10.891867 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774730 6.101612 4.628420 3.889822 34 H 2.645932 4.495236 5.140691 5.978556 4.132535 35 H 6.304373 4.871089 5.720391 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698004 5.949084 5.370865 7.496779 38 H 3.671570 5.579667 5.076559 5.535322 3.129970 39 H 4.555892 7.206186 3.375134 7.309504 4.105552 40 H 4.635722 8.529858 2.164046 9.964688 5.930754 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803145 8.245163 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443057 44 H 3.134987 8.478673 5.778037 8.577866 1.081206 45 H 9.134322 2.739034 11.322260 2.164496 9.572892 46 H 7.321251 4.028629 8.747730 2.148060 6.997996 47 H 10.884308 5.077075 13.148076 3.409861 10.945901 48 H 9.437105 5.892748 11.026526 3.411013 8.802585 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729717 4.906763 6.823002 6.145815 7.004472 34 H 7.021972 6.424170 8.241431 7.736877 8.559439 35 H 6.187000 4.660409 7.124841 5.840998 6.979140 36 H 7.660835 6.339990 8.715109 7.573954 8.679945 37 H 6.510590 5.574479 7.607198 6.818760 7.744335 38 H 6.873967 5.161468 7.720613 6.237188 7.446351 39 H 8.703657 6.880743 9.574879 7.945430 9.240760 40 H 11.149289 10.189563 12.374643 11.513546 12.544629 41 H 11.132862 9.363531 12.047627 10.425979 11.728993 42 H 9.277103 8.527556 10.405610 9.741066 10.619123 43 H 2.927946 4.311005 4.259808 5.312150 5.292814 44 H 9.750284 8.194489 10.476587 9.039954 10.153726 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319172 3.301867 0.000000 34 H 9.922281 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611347 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525874 42 H 11.902073 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260759 5.933794 44 H 11.144875 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942486 7.045521 6.646679 46 H 4.597876 5.562341 4.407789 5.911543 3.817278 47 H 2.673530 8.957459 7.718431 9.087704 8.140896 48 H 2.673378 8.041150 6.631931 8.262793 6.066147 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963717 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195784 7.015670 4.496995 5.225841 4.232034 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969815 6.712236 7.409275 9.222957 11.206603 46 H 5.513244 4.975171 4.239839 5.852976 9.414986 47 H 9.700041 8.515754 8.756413 10.637372 13.289669 48 H 7.821470 7.238523 6.321550 7.909401 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411254 4.166685 9.274846 0.000000 45 H 11.589525 9.336319 2.281887 10.236934 0.000000 46 H 8.334114 7.931678 4.777181 7.398144 4.298749 47 H 13.104853 11.244258 4.716771 11.428434 2.459644 48 H 10.351440 10.132025 6.331949 8.992283 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055822378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513173630 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001211 -0.000001682 -0.000001384 2 9 0.000000821 -0.000001167 0.000001042 3 9 -0.000000619 0.000000898 0.000002591 4 8 -0.000000546 0.000000755 0.000000519 5 7 0.000000273 -0.000000466 0.000002269 6 7 0.000000155 -0.000000187 -0.000001404 7 7 -0.000000125 0.000000252 0.000002564 8 7 0.000000197 -0.000000462 0.000004016 9 7 -0.000000769 0.000001137 -0.000003264 10 6 -0.000000009 0.000000043 0.000000588 11 6 0.000000150 -0.000000226 -0.000000616 12 6 0.000000497 -0.000000720 0.000001173 13 6 -0.000000161 0.000000277 0.000001098 14 6 -0.000000364 0.000000566 -0.000001238 15 6 0.000000390 -0.000000599 -0.000001057 16 6 0.000000179 -0.000000332 0.000001242 17 6 -0.000000806 0.000001107 0.000001413 18 6 0.000000550 -0.000000669 -0.000001797 19 6 0.000000054 -0.000000149 0.000001743 20 6 -0.000000957 0.000001322 0.000001949 21 6 0.000000600 -0.000000916 0.000003100 22 6 0.000001076 -0.000001547 -0.000001806 23 6 -0.000000511 0.000000686 0.000002125 24 6 0.000000279 -0.000000297 -0.000002114 25 6 -0.000000076 0.000000154 0.000003544 26 6 0.000000499 -0.000000770 -0.000002697 27 6 -0.000000390 0.000000512 -0.000001785 28 6 0.000000296 -0.000000392 -0.000002972 29 6 -0.000000624 0.000000911 -0.000002149 30 6 -0.000000281 0.000000459 -0.000002731 31 6 -0.000000550 0.000000855 -0.000003021 32 1 0.000000493 -0.000000709 -0.000000558 33 1 0.000000536 -0.000000785 0.000000853 34 1 0.000000915 -0.000001306 0.000001067 35 1 -0.000000733 0.000001039 -0.000001270 36 1 -0.000000575 0.000000826 -0.000000879 37 1 -0.000000228 0.000000348 -0.000002030 38 1 -0.000000569 0.000000801 0.000001268 39 1 -0.000001123 0.000001589 0.000001289 40 1 0.000000443 -0.000000638 0.000001909 41 1 -0.000001407 0.000001978 0.000002194 42 1 0.000000995 -0.000001460 0.000002982 43 1 0.000001477 -0.000002068 -0.000002159 44 1 -0.000000546 0.000000739 0.000004088 45 1 0.000001021 -0.000001409 -0.000002947 46 1 -0.000000625 0.000000887 -0.000001392 47 1 0.000000575 -0.000000747 -0.000003443 48 1 -0.000001089 0.000001562 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004088 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= -4.91D-11 DEPred=-4.37D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00223 0.00352 0.00377 0.00645 Eigenvalues --- 0.00672 0.01019 0.01272 0.01478 0.01544 Eigenvalues --- 0.01828 0.01900 0.01926 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02179 Eigenvalues --- 0.02186 0.02197 0.02204 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02288 0.02465 Eigenvalues --- 0.02510 0.02513 0.02799 0.03550 0.04057 Eigenvalues --- 0.04905 0.05126 0.05414 0.05634 0.05665 Eigenvalues --- 0.05682 0.05923 0.06314 0.06698 0.06891 Eigenvalues --- 0.07838 0.08523 0.08575 0.09215 0.12628 Eigenvalues --- 0.14323 0.14677 0.15640 0.15978 0.15999 Eigenvalues --- 0.16000 0.16006 0.16009 0.16012 0.16033 Eigenvalues --- 0.16062 0.16105 0.16182 0.16380 0.17211 Eigenvalues --- 0.17832 0.20356 0.21113 0.21869 0.22086 Eigenvalues --- 0.22571 0.22822 0.23210 0.23936 0.24220 Eigenvalues --- 0.24540 0.24758 0.24949 0.25011 0.25248 Eigenvalues --- 0.25436 0.25767 0.25933 0.26617 0.27445 Eigenvalues --- 0.28234 0.28743 0.30934 0.31926 0.32327 Eigenvalues --- 0.32916 0.33752 0.34291 0.34452 0.34466 Eigenvalues --- 0.34562 0.34641 0.34888 0.35178 0.35338 Eigenvalues --- 0.35366 0.35424 0.35480 0.35533 0.35553 Eigenvalues --- 0.35622 0.35902 0.36061 0.36208 0.36602 Eigenvalues --- 0.37133 0.41307 0.42332 0.42460 0.42723 Eigenvalues --- 0.43515 0.44853 0.45052 0.45913 0.46242 Eigenvalues --- 0.46592 0.46988 0.47286 0.47490 0.47704 Eigenvalues --- 0.48587 0.49645 0.49810 0.50358 0.52562 Eigenvalues --- 0.53109 0.53867 0.55644 0.56437 0.61107 Eigenvalues --- 0.63303 0.67103 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.27687597D-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: 0.71814 0.28186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.165895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634598 2.626969 2 9 0 -3.562401 -1.015000 1.752419 3 9 0 -6.953961 -0.905612 -1.479327 4 8 0 -0.769886 0.274430 -1.204632 5 7 0 -2.137351 1.986084 0.763353 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854326 2.696421 -0.350208 8 7 0 -3.725106 3.485996 0.631385 9 7 0 8.612480 0.930552 -1.744894 10 6 0 -1.497533 -0.216573 -0.102430 11 6 0 -0.873332 -1.583186 0.304556 12 6 0 -1.380411 0.793585 1.067051 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802349 -2.536699 -0.889505 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801759 0.468430 17 6 0 -3.417883 -0.209600 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972016 0.160025 20 6 0 -4.752573 -0.369362 -2.133835 21 6 0 -3.259353 2.458858 1.324987 22 6 0 2.411236 -1.234802 2.402463 23 6 0 -5.660627 -0.748167 -1.155028 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835253 3.584359 -0.383844 26 6 0 5.139125 -0.645826 1.221786 27 6 0 3.981914 -0.108074 -0.832028 28 6 0 6.341863 -0.258879 0.652615 29 6 0 5.179304 0.280035 -1.412979 30 6 0 6.366934 0.207631 -0.670673 31 6 0 7.604550 0.605899 -1.262790 32 1 0 -1.531693 -2.009324 1.068485 33 1 0 -0.329683 1.063318 1.196403 34 1 0 -1.763215 0.383642 2.000267 35 1 0 -0.133371 -2.135609 -1.652294 36 1 0 -1.793939 -2.674857 -1.328525 37 1 0 -0.424948 -3.511910 -0.571104 38 1 0 -0.984561 1.224256 -1.279144 39 1 0 -2.686336 0.080444 -2.518307 40 1 0 -5.988808 -1.266219 0.920306 41 1 0 -5.089211 -0.205163 -3.151715 42 1 0 -3.685201 2.035956 2.223804 43 1 0 3.094479 -1.210508 3.240058 44 1 0 -2.900080 4.327750 -1.166260 45 1 0 5.136995 -1.019425 2.240755 46 1 0 3.056248 -0.054366 -1.394957 47 1 0 7.263711 -0.320126 1.221978 48 1 0 5.202760 0.640897 -2.436302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998365 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819717 7 N 5.870432 4.594912 6.344749 2.787848 1.350815 8 N 7.094310 4.641353 5.845240 4.734812 2.188177 9 N 9.345413 12.815775 15.676610 9.420784 11.088928 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593835 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944074 4.298828 5.637183 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883527 3.513151 5.730093 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040679 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078320 5.079524 6.601716 25 C 7.016876 5.123131 6.190612 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453742 7.751401 27 C 4.966722 8.026118 10.984008 4.781710 6.661542 28 C 6.077430 9.993785 13.481186 7.369583 8.772069 29 C 6.285474 9.386920 12.191238 5.952839 7.821794 30 C 6.759674 10.293585 13.391769 7.157079 8.805804 31 C 8.184273 11.679879 14.638367 8.381195 10.045636 32 H 2.797566 2.362249 6.091840 3.311034 4.052557 33 H 3.242709 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960451 6.932767 2.532555 5.180698 36 H 4.822499 3.921071 5.456996 3.124472 5.120377 37 H 3.893428 4.634321 7.088418 3.854440 5.911095 38 H 5.145701 4.566169 6.341147 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779744 3.089598 5.748982 4.832826 2.128672 43 H 2.449532 6.823881 11.105706 6.074013 6.612437 44 H 7.958813 6.123915 6.627220 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959597 8.008240 46 H 4.892908 7.391570 10.046692 3.844949 5.982910 47 H 6.781244 10.861349 14.483854 8.413121 9.690661 48 H 7.109331 9.854715 12.292003 6.109321 8.119393 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705955 12.821585 0.000000 10 C 3.190638 2.945205 4.382874 10.306597 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570213 2.419505 3.596732 10.381891 1.549781 13 C 4.631072 3.311403 4.125339 11.732354 1.531776 14 C 3.005326 5.364984 6.865019 10.069386 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151337 4.295946 12.857707 2.570216 17 C 5.440478 3.593329 4.419221 12.084301 2.544849 18 C 1.375787 5.981903 7.792359 6.859242 4.381875 19 C 6.831902 5.041404 4.743085 14.145609 3.860762 20 C 6.782831 4.580414 4.854473 13.433752 3.839953 21 C 6.063988 2.199277 1.324018 12.357197 3.507059 22 C 2.314894 6.420804 7.942125 7.768189 4.752867 23 C 7.360571 5.196234 4.986547 14.383588 4.326882 24 C 2.448881 6.707912 8.676413 5.391770 5.483915 25 C 6.430250 1.323550 1.353589 11.829866 4.039279 26 C 3.734635 7.908865 9.797711 4.832220 6.781079 27 C 2.827769 6.492999 8.628852 4.832619 5.528872 28 C 4.870019 8.770232 10.740969 3.509772 7.875786 29 C 4.211875 7.512679 9.682259 3.509991 6.822339 30 C 5.063325 8.595690 10.690759 2.592111 7.896372 31 C 6.457771 9.730026 11.842465 1.163507 9.212535 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997242 2.717272 4.209218 9.414411 2.165401 34 H 4.020373 3.298785 3.917583 11.044473 2.202767 35 H 2.764020 5.292034 7.051113 9.268216 2.818814 36 H 4.039419 5.459981 6.747353 11.021156 2.763029 37 H 3.252512 6.374582 7.829925 10.138459 3.497047 38 H 3.751710 1.945940 4.034375 9.612824 1.929712 39 H 5.198542 3.498033 4.753671 11.357117 2.708862 40 H 7.576369 5.866061 5.271752 15.004223 4.724331 41 H 7.518578 5.170311 5.458688 13.820468 4.711520 42 H 6.401234 3.227051 2.154068 12.969404 3.907831 43 H 3.358744 7.255672 8.681537 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017271 4.873371 45 H 4.093720 8.330616 10.071034 5.636205 7.081811 46 H 2.451902 5.724689 7.913722 5.653692 4.736439 47 H 5.836862 9.731902 11.644289 3.490803 8.861387 48 H 4.845707 7.640643 9.859619 3.491152 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486602 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525310 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153828 6.678338 8.287731 6.582861 4.722099 27 C 5.200115 5.759689 6.970139 5.365696 4.115424 28 C 7.343975 7.804675 9.381881 7.655479 5.970184 29 C 6.561701 7.031653 8.235476 6.632359 5.500952 30 C 7.521938 7.961431 9.361831 7.679704 6.298334 31 C 8.895119 9.284013 10.655558 8.982828 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745130 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785473 3.728872 39 H 3.744757 3.881856 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638165 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567080 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183157 6.978521 45 H 6.339615 6.865942 8.569699 6.883055 4.849198 46 H 4.546123 5.144361 6.109924 4.615867 3.708375 47 H 8.285436 8.716949 10.374166 8.627449 6.868297 48 H 7.026930 7.458883 8.474976 6.967857 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091330 6.838657 4.145972 4.710837 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231649 9.085137 25 C 4.601330 4.081837 7.278769 5.196783 4.729745 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052227 7.459987 2.478453 9.349482 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368415 8.618612 3.758438 10.645429 9.979155 30 C 10.413032 9.855471 4.267171 11.730555 11.230192 31 C 11.752573 11.064296 5.695749 13.053183 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610858 5.446874 5.718830 34 H 2.909498 4.161985 4.710936 4.189728 5.156945 35 H 4.552302 3.809452 4.074757 5.574067 4.968756 36 H 3.364307 2.985234 5.339776 4.150921 3.836320 37 H 4.554217 4.615818 4.323925 5.523071 5.571901 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591603 7.107790 3.979086 5.090565 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482119 4.606838 7.994557 5.956903 5.141089 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273111 6.486976 2.665757 8.524221 7.850022 47 H 11.233636 11.093888 4.655401 12.600033 12.476177 48 H 9.695568 8.687906 4.628098 10.914053 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711858 8.834451 0.000000 24 C 7.857952 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229555 7.998855 0.000000 26 C 8.954560 3.030226 11.058678 1.403573 9.168600 27 C 7.979838 3.768087 9.669160 1.403586 7.765868 28 C 10.001077 4.411828 12.147705 2.425106 10.003209 29 C 9.135352 4.951215 10.891641 2.425923 8.729880 30 C 10.085439 5.212708 12.075197 2.799659 9.806366 31 C 11.320531 6.617610 13.334542 4.228263 10.891889 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628431 3.889822 34 H 2.645932 4.495237 5.140691 5.978565 4.132535 35 H 6.304370 4.871091 5.720387 4.863591 6.451912 36 H 5.961846 5.803234 4.323600 6.375075 6.415181 37 H 6.875979 4.698006 5.949082 5.370859 7.496778 38 H 3.671569 5.579662 5.076559 5.535325 3.129970 39 H 4.555888 7.206184 3.375134 7.309503 4.105549 40 H 4.635719 8.529860 2.164046 9.964691 5.930753 41 H 5.521435 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920716 4.803140 8.245176 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778034 8.577875 1.081206 45 H 9.134317 2.739032 11.322259 2.164496 9.572883 46 H 7.321285 4.028630 8.747733 2.148060 6.998032 47 H 10.884312 5.077075 13.148075 3.409862 10.945901 48 H 9.437141 5.892750 11.026528 3.411013 8.802625 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076503 7.512411 8.386172 33 H 5.729719 4.906788 6.823008 6.145840 7.004489 34 H 7.021975 6.424188 8.241437 7.736896 8.559453 35 H 6.187003 4.660398 7.124842 5.840986 6.979135 36 H 7.660837 6.339981 8.715109 7.573944 8.679940 37 H 6.510592 5.574461 7.607196 6.818742 7.744325 38 H 6.873965 5.161482 7.720613 6.237202 7.446358 39 H 8.703655 6.880744 9.574877 7.945431 9.240760 40 H 11.149291 10.189567 12.374645 11.513551 12.544633 41 H 11.132860 9.363530 12.047625 10.425978 11.728992 42 H 9.277108 8.527581 10.405620 9.741093 10.619143 43 H 2.927945 4.311008 4.259807 5.312153 5.292815 44 H 9.750284 8.194516 10.476592 9.039984 10.153745 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319190 3.301866 0.000000 34 H 9.922296 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287977 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050282 2.484130 4.905698 4.855743 1.774315 38 H 8.611356 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308760 4.507652 4.621861 3.489770 40 H 13.894247 4.521066 6.126064 4.663046 6.454475 41 H 12.859138 5.806980 6.570257 6.160508 5.525870 42 H 11.902095 4.726166 3.641576 2.544433 6.711302 43 H 6.626893 5.172553 4.590392 5.260759 5.933796 44 H 11.144897 6.857483 4.779711 5.184143 7.047405 45 H 4.583157 6.842917 5.942479 7.045518 6.646687 46 H 4.597876 5.562339 4.407822 5.911567 3.817258 47 H 2.673531 8.957460 7.718433 9.087707 8.140899 48 H 2.673378 8.041148 6.631962 8.262816 6.066131 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963712 6.182554 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195779 7.015667 4.496994 5.225837 4.232029 43 H 6.849299 5.675190 6.556664 8.260942 9.374992 44 H 7.091290 8.242619 3.648785 4.462436 6.722090 45 H 7.969821 6.712246 7.409267 9.222955 11.206605 46 H 5.513229 4.975145 4.239861 5.852979 9.414992 47 H 9.700043 8.515756 8.756410 10.637369 13.289671 48 H 7.821456 7.238499 6.321571 7.909403 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432558 7.585273 0.000000 44 H 5.411251 4.166685 9.274841 0.000000 45 H 11.589523 9.336315 2.281882 10.236923 0.000000 46 H 8.334113 7.931709 4.777184 7.398181 4.298749 47 H 13.104850 11.244263 4.716770 11.428433 2.459644 48 H 10.351439 10.132059 6.331952 8.992325 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054365162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511716307 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001189 -0.000001694 -0.000001423 2 9 0.000000796 -0.000001152 0.000000979 3 9 -0.000000661 0.000000893 0.000002586 4 8 -0.000000569 0.000000744 0.000000498 5 7 0.000000326 -0.000000543 0.000002299 6 7 0.000000144 -0.000000156 -0.000001385 7 7 -0.000000163 0.000000193 0.000002580 8 7 0.000000284 -0.000000394 0.000003929 9 7 -0.000000741 0.000001169 -0.000003279 10 6 0.000000006 0.000000004 0.000000617 11 6 0.000000155 -0.000000179 -0.000000581 12 6 0.000000486 -0.000000683 0.000001156 13 6 -0.000000188 0.000000277 0.000001056 14 6 -0.000000366 0.000000533 -0.000001247 15 6 0.000000419 -0.000000616 -0.000001025 16 6 0.000000215 -0.000000347 0.000001323 17 6 -0.000000800 0.000001101 0.000001435 18 6 0.000000451 -0.000000706 -0.000001802 19 6 0.000000090 -0.000000143 0.000001791 20 6 -0.000000954 0.000001320 0.000001942 21 6 0.000000642 -0.000000906 0.000003057 22 6 0.000001105 -0.000001549 -0.000001797 23 6 -0.000000492 0.000000707 0.000002071 24 6 0.000000262 -0.000000302 -0.000002119 25 6 -0.000000224 0.000000215 0.000003619 26 6 0.000000626 -0.000000772 -0.000002694 27 6 -0.000000361 0.000000567 -0.000001881 28 6 0.000000307 -0.000000370 -0.000003090 29 6 -0.000000517 0.000000924 -0.000002065 30 6 -0.000000220 0.000000484 -0.000002756 31 6 -0.000000779 0.000000762 -0.000002908 32 1 0.000000508 -0.000000707 -0.000000572 33 1 0.000000537 -0.000000778 0.000000862 34 1 0.000000908 -0.000001314 0.000001056 35 1 -0.000000725 0.000001044 -0.000001275 36 1 -0.000000575 0.000000827 -0.000000879 37 1 -0.000000230 0.000000348 -0.000002029 38 1 -0.000000561 0.000000808 0.000001263 39 1 -0.000001114 0.000001579 0.000001297 40 1 0.000000430 -0.000000636 0.000001918 41 1 -0.000001410 0.000001973 0.000002191 42 1 0.000000993 -0.000001451 0.000002993 43 1 0.000001491 -0.000002067 -0.000002148 44 1 -0.000000534 0.000000716 0.000004099 45 1 0.000001014 -0.000001442 -0.000002940 46 1 -0.000000632 0.000000904 -0.000001379 47 1 0.000000542 -0.000000769 -0.000003456 48 1 -0.000001110 0.000001580 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004099 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000024 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= 1.41D-11 DEPred=-6.17D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00257 0.00335 0.00369 0.00631 Eigenvalues --- 0.00673 0.01013 0.01242 0.01486 0.01544 Eigenvalues --- 0.01828 0.01900 0.01926 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02185 0.02197 0.02203 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02289 0.02458 Eigenvalues --- 0.02510 0.02514 0.02799 0.03566 0.04042 Eigenvalues --- 0.04908 0.05095 0.05393 0.05627 0.05664 Eigenvalues --- 0.05683 0.05925 0.06314 0.06685 0.06927 Eigenvalues --- 0.07827 0.08494 0.08570 0.09202 0.12508 Eigenvalues --- 0.13876 0.14579 0.15538 0.15966 0.15994 Eigenvalues --- 0.16000 0.16005 0.16010 0.16011 0.16031 Eigenvalues --- 0.16056 0.16100 0.16169 0.16370 0.17209 Eigenvalues --- 0.17804 0.20361 0.21103 0.21847 0.22017 Eigenvalues --- 0.22530 0.22810 0.23101 0.23920 0.24211 Eigenvalues --- 0.24503 0.24752 0.24945 0.25013 0.25256 Eigenvalues --- 0.25417 0.25757 0.25905 0.26553 0.27403 Eigenvalues --- 0.28263 0.28738 0.30939 0.31895 0.32186 Eigenvalues --- 0.32890 0.33750 0.34259 0.34442 0.34453 Eigenvalues --- 0.34562 0.34622 0.34894 0.35069 0.35335 Eigenvalues --- 0.35366 0.35412 0.35478 0.35520 0.35553 Eigenvalues --- 0.35585 0.35901 0.36052 0.36195 0.36583 Eigenvalues --- 0.37168 0.41166 0.42106 0.42343 0.42762 Eigenvalues --- 0.43521 0.44728 0.45046 0.45878 0.46164 Eigenvalues --- 0.46554 0.46637 0.47191 0.47451 0.47676 Eigenvalues --- 0.48372 0.49549 0.49770 0.50154 0.52564 Eigenvalues --- 0.53046 0.53840 0.55423 0.56399 0.61024 Eigenvalues --- 0.63250 0.66925 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.15209522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35047108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 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-0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.665124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634618 2.626970 2 9 0 -3.562396 -1.014981 1.752429 3 9 0 -6.953970 -0.905607 -1.479304 4 8 0 -0.769888 0.274405 -1.204648 5 7 0 -2.137332 1.986086 0.763328 6 7 0 1.555953 -1.069002 0.257764 7 7 0 -1.854306 2.696411 -0.350240 8 7 0 -3.725075 3.486010 0.631355 9 7 0 8.612465 0.930604 -1.744874 10 6 0 -1.497532 -0.216584 -0.102437 11 6 0 -0.873336 -1.583196 0.304560 12 6 0 -1.380399 0.793584 1.067034 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802357 -2.536719 -0.889493 15 6 0 0.488936 -1.406944 0.914057 16 6 0 -3.934269 -0.801751 0.468440 17 6 0 -3.417889 -0.209618 -1.772297 18 6 0 2.655409 -0.964874 1.078218 19 6 0 -5.274558 -0.972004 0.160042 20 6 0 -4.752582 -0.369375 -2.133826 21 6 0 -3.259327 2.458874 1.324964 22 6 0 2.411235 -1.234819 2.402463 23 6 0 -5.660633 -0.748165 -1.155012 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835226 3.584357 -0.383879 26 6 0 5.139127 -0.645879 1.221771 27 6 0 3.981897 -0.108009 -0.832002 28 6 0 6.341863 -0.258920 0.652603 29 6 0 5.179285 0.280113 -1.412949 30 6 0 6.366923 0.207658 -0.670661 31 6 0 7.604536 0.605938 -1.262773 32 1 0 -1.531699 -2.009325 1.068493 33 1 0 -0.329669 1.063312 1.196380 34 1 0 -1.763202 0.383652 2.000256 35 1 0 -0.133377 -2.135638 -1.652285 36 1 0 -1.793947 -2.674876 -1.328513 37 1 0 -0.424961 -3.511930 -0.571085 38 1 0 -0.984556 1.224233 -1.279166 39 1 0 -2.686344 0.080415 -2.518312 40 1 0 -5.988808 -1.266195 0.920330 41 1 0 -5.089223 -0.205185 -3.151706 42 1 0 -3.685175 2.035983 2.223786 43 1 0 3.094480 -1.210525 3.240057 44 1 0 -2.900051 4.327742 -1.166301 45 1 0 5.137004 -1.019533 2.240720 46 1 0 3.056225 -0.054261 -1.394917 47 1 0 7.263717 -0.320208 1.221952 48 1 0 5.202732 0.641027 -2.436254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998379 3.466343 6.049072 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058256 4.819700 7 N 5.870447 4.594913 6.344752 2.787847 1.350815 8 N 7.094324 4.641357 5.845249 4.734813 2.188177 9 N 9.345410 12.815758 15.676609 9.420774 11.088880 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593849 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737732 3.329861 17 C 6.232852 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254452 9.944073 4.298831 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358401 4.140009 4.558643 21 C 5.883540 3.513154 5.730099 4.167512 1.340834 22 C 1.712618 6.012914 10.143152 5.040689 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975862 7.622822 11.078319 5.079523 6.601693 25 C 7.016890 5.123134 6.190620 3.986862 2.087489 26 C 4.703081 8.725500 12.393799 6.453750 7.751405 27 C 4.966720 8.026098 10.984004 4.781691 6.661477 28 C 6.077430 9.993778 13.481187 7.369587 8.772061 29 C 6.285471 9.386899 12.191234 5.952821 7.821727 30 C 6.759672 10.293571 13.391768 7.157071 8.805765 31 C 8.184271 11.679863 14.638366 8.381185 10.045591 32 H 2.797563 2.362249 6.091837 3.311034 4.052558 33 H 3.242726 3.883171 7.410620 2.565366 2.075257 34 H 3.292185 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960455 6.932776 2.532554 5.180697 36 H 4.822494 3.921080 5.457003 3.124468 5.120379 37 H 3.893415 4.634324 7.088422 3.854440 5.911095 38 H 5.145714 4.566170 6.341149 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834339 40 H 6.972097 2.577397 2.611475 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779756 3.089601 5.748986 4.832827 2.128672 43 H 2.449533 6.823875 11.105705 6.074023 6.612440 44 H 7.958828 6.123918 6.627229 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959612 8.008271 46 H 4.892905 7.391543 10.046686 3.844913 5.982815 47 H 6.781245 10.861346 14.483856 8.413130 9.690669 48 H 7.109328 9.854689 12.291999 6.109292 8.119302 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984051 2.255388 0.000000 9 N 7.602850 10.705904 12.821523 0.000000 10 C 3.190632 2.945205 4.382876 10.306584 0.000000 11 C 2.483552 4.439156 5.825467 10.024958 1.556565 12 C 3.570197 2.419505 3.596732 10.381855 1.549781 13 C 4.631069 3.311405 4.125344 11.732345 1.531776 14 C 3.005332 5.364983 6.865022 10.069403 2.546714 15 C 1.297479 4.891498 6.463653 8.861477 2.529085 16 C 5.500759 4.151339 4.295951 12.857696 2.570216 17 C 5.440477 3.593332 4.419228 12.084298 2.544848 18 C 1.375787 5.981892 7.792345 6.859241 4.381872 19 C 6.831899 5.041406 4.743092 14.145601 3.860762 20 C 6.782831 4.580417 4.854482 13.433752 3.839953 21 C 6.063971 2.199277 1.324018 12.357142 3.507060 22 C 2.314894 6.420809 7.942125 7.768186 4.752871 23 C 7.360570 5.196238 4.986555 14.383585 4.326882 24 C 2.448881 6.707889 8.676386 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829807 4.039281 26 C 3.734632 7.908871 9.797714 4.832220 6.781081 27 C 2.827773 6.492930 8.628778 4.832619 5.528851 28 C 4.870017 8.770226 10.740959 3.509771 7.875785 29 C 4.211879 7.512606 9.682178 3.509991 6.822318 30 C 5.063326 8.595649 10.690710 2.592111 7.896361 31 C 6.457772 9.729979 11.842408 1.163507 9.212522 32 H 3.327925 4.925529 5.933018 10.929880 2.141533 33 H 2.997221 2.717272 4.209217 9.414369 2.165401 34 H 4.020357 3.298785 3.917584 11.044438 2.202766 35 H 2.764025 5.292033 7.051116 9.268234 2.818814 36 H 4.039424 5.459980 6.747359 11.021173 2.763028 37 H 3.252524 6.374582 7.829928 10.138489 3.497048 38 H 3.751701 1.945939 4.034374 9.612799 1.929712 39 H 5.198542 3.498036 4.753677 11.357116 2.708862 40 H 7.576365 5.866063 5.271759 15.004213 4.724331 41 H 7.518579 5.170315 5.458697 13.820472 4.711520 42 H 6.401218 3.227051 2.154068 12.969351 3.907833 43 H 3.358744 7.255678 8.681538 7.738354 5.766000 44 H 7.142042 2.102564 2.149592 12.017209 4.873373 45 H 4.093713 8.330650 10.071069 5.636206 7.081820 46 H 2.451911 5.724584 7.913617 5.653692 4.736407 47 H 5.836859 9.731913 11.644298 3.490803 8.861390 48 H 4.845712 7.640540 9.859508 3.491151 7.146729 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610506 4.890129 18 C 3.665094 4.402277 5.860725 4.277702 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924326 5.525290 6.981923 5.317984 3.577937 25 C 5.570149 3.465557 4.006145 6.469604 6.135779 26 C 6.153824 6.678340 8.287733 6.582852 4.722096 27 C 5.200119 5.759638 6.970125 5.365728 4.115427 28 C 7.343973 7.804668 9.381880 7.655476 5.970182 29 C 6.561705 7.031601 8.235463 6.632390 5.500954 30 C 7.521939 7.961400 9.361823 7.679719 6.298334 31 C 8.895120 9.283979 10.655549 8.982844 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186896 3.522901 1.090987 2.739412 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906709 40 H 5.162143 5.049916 3.426957 5.638171 6.479276 41 H 5.623024 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710863 6.238009 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798238 7.183158 6.978520 45 H 6.339607 6.865965 8.569704 6.883030 4.849192 46 H 4.546132 5.144285 6.109904 4.615919 3.708380 47 H 8.285432 8.716953 10.374169 8.627437 6.868294 48 H 7.026936 7.458815 8.474957 6.967901 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838643 4.145976 4.710842 22 C 6.647813 7.242813 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467750 9.231644 9.085137 25 C 4.601335 4.081843 7.278757 5.196789 4.729753 26 C 9.105950 9.076193 2.508231 10.472749 10.449038 27 C 8.052212 7.459981 2.478453 9.349471 8.834828 28 C 10.292107 10.056606 3.777494 11.648705 11.439540 29 C 9.368400 8.618605 3.758438 10.645418 9.979152 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610843 5.446874 5.718830 34 H 2.909497 4.161984 4.710923 4.189727 5.156944 35 H 4.552308 3.809458 4.074759 5.574075 4.968764 36 H 3.364315 2.985235 5.339779 4.150930 3.836324 37 H 4.554220 4.615820 4.323930 5.523075 5.571904 38 H 3.982404 2.867092 4.857858 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346046 4.591606 7.107776 3.979091 5.090569 43 H 7.566523 8.278675 2.219611 8.920996 9.547907 44 H 5.482123 4.606844 7.994546 5.956910 5.141097 45 H 9.245345 9.484011 2.740933 10.617537 10.833432 46 H 7.273090 6.486963 2.665758 8.524206 7.850015 47 H 11.233635 11.093893 4.655401 12.600033 12.476181 48 H 9.695548 8.687896 4.628097 10.914038 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857926 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229562 7.998830 0.000000 26 C 8.954562 3.030228 11.058679 1.403573 9.168605 27 C 7.979770 3.768083 9.669153 1.403586 7.765794 28 C 10.001066 4.411828 12.147705 2.425106 10.003201 29 C 9.135280 4.951211 10.891635 2.425923 8.729799 30 C 10.085395 5.212706 12.075194 2.799659 9.806319 31 C 11.320481 6.617607 13.334539 4.228263 10.891835 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628406 3.889821 34 H 2.645932 4.495235 5.140690 5.978544 4.132535 35 H 6.304372 4.871088 5.720395 4.863598 6.451913 36 H 5.961851 5.803232 4.323607 6.375081 6.415184 37 H 6.875982 4.698002 5.949086 5.370873 7.496780 38 H 3.671569 5.579670 5.076561 5.535315 3.129969 39 H 4.555891 7.206189 3.375134 7.309504 4.105554 40 H 4.635724 8.529855 2.164046 9.964685 5.930758 41 H 5.521440 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920714 4.803144 8.245150 3.149570 43 H 7.583069 1.081193 9.807263 2.945889 8.443058 44 H 3.134987 8.478674 5.778042 8.577850 1.081206 45 H 9.134347 2.739038 11.322261 2.164496 9.572919 46 H 7.321188 4.028625 8.747723 2.148060 6.997923 47 H 10.884318 5.077077 13.148077 3.409861 10.945912 48 H 9.437043 5.892745 11.026520 3.411012 8.802512 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076501 7.512415 8.386173 33 H 5.729722 4.906723 6.823000 6.145777 7.004451 34 H 7.021974 6.424140 8.241428 7.736847 8.559422 35 H 6.186992 4.660432 7.124838 5.841020 6.979149 36 H 7.660829 6.340009 8.715106 7.573972 8.679953 37 H 6.510580 5.574510 7.607194 6.818790 7.744349 38 H 6.873972 5.161441 7.720614 6.237162 7.446338 39 H 8.703661 6.880740 9.574882 7.945427 9.240760 40 H 11.149287 10.189555 12.374641 11.513538 12.544624 41 H 11.132864 9.363530 12.047630 10.425979 11.728995 42 H 9.277108 8.527517 10.405608 9.741025 10.619100 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750291 8.194440 10.476585 9.039900 10.153697 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319149 3.301867 0.000000 34 H 9.922262 2.578394 1.778530 0.000000 35 H 8.218471 3.061681 4.287972 4.726965 0.000000 36 H 9.954876 2.501473 4.742704 4.520646 1.775697 37 H 9.050310 2.484130 4.905695 4.855743 1.774315 38 H 8.611333 4.033207 2.565755 3.473826 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489775 40 H 13.894238 4.521064 6.126064 4.663045 6.454483 41 H 12.859141 5.806977 6.570258 6.160508 5.525878 42 H 11.902046 4.726170 3.641576 2.544434 6.711305 43 H 6.626887 5.172553 4.590397 5.260758 5.933793 44 H 11.144840 6.857485 4.779710 5.184144 7.047406 45 H 4.583158 6.842909 5.942508 7.045537 6.646660 46 H 4.597876 5.562347 4.407728 5.911500 3.817319 47 H 2.673530 8.957456 7.718439 9.087709 8.140886 48 H 2.673378 8.041155 6.631879 8.262754 6.066180 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670170 2.395805 0.000000 40 H 4.963722 6.182559 6.006876 4.954179 0.000000 41 H 4.503582 6.272919 4.732646 2.501317 4.303077 42 H 6.195786 7.015671 4.496994 5.225840 4.232033 43 H 6.849298 5.675185 6.556672 8.260947 9.374986 44 H 7.091293 8.242621 3.648784 4.462442 6.722096 45 H 7.969797 6.712208 7.409289 9.222962 11.206604 46 H 5.513275 4.975221 4.239794 5.852969 9.414976 47 H 9.700032 8.515741 8.756420 10.637377 13.289669 48 H 7.821498 7.238566 6.321512 7.909395 11.838696 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432561 7.585271 0.000000 44 H 5.411260 4.166685 9.274847 0.000000 45 H 11.589527 9.336343 2.281898 10.236962 0.000000 46 H 8.334111 7.931620 4.777174 7.398069 4.298749 47 H 13.104856 11.244268 4.716774 11.428446 2.459645 48 H 10.351439 10.131968 6.331941 8.992204 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059315198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516666398 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001199 -0.000001693 -0.000001310 2 9 0.000000816 -0.000001164 0.000001005 3 9 -0.000000547 0.000000904 0.000002612 4 8 -0.000000495 0.000000729 0.000000664 5 7 0.000000484 -0.000000578 0.000002221 6 7 0.000000126 -0.000000165 -0.000001352 7 7 -0.000000168 0.000000225 0.000002603 8 7 0.000000265 -0.000000505 0.000003981 9 7 -0.000000747 0.000001165 -0.000003285 10 6 0.000000005 0.000000109 0.000000461 11 6 0.000000123 -0.000000247 -0.000000600 12 6 0.000000455 -0.000000668 0.000001188 13 6 -0.000000212 0.000000247 0.000001147 14 6 -0.000000379 0.000000543 -0.000001286 15 6 0.000000439 -0.000000596 -0.000001104 16 6 0.000000149 -0.000000336 0.000001229 17 6 -0.000000821 0.000001101 0.000001402 18 6 0.000000464 -0.000000708 -0.000001791 19 6 0.000000229 -0.000000150 0.000001895 20 6 -0.000000895 0.000001342 0.000001944 21 6 0.000000452 -0.000000772 0.000003050 22 6 0.000001126 -0.000001523 -0.000001889 23 6 -0.000000688 0.000000683 0.000001997 24 6 0.000000238 -0.000000317 -0.000002071 25 6 -0.000000184 0.000000218 0.000003609 26 6 0.000000577 -0.000000755 -0.000002648 27 6 -0.000000353 0.000000546 -0.000001973 28 6 0.000000315 -0.000000428 -0.000002885 29 6 -0.000000718 0.000000898 -0.000002147 30 6 -0.000000275 0.000000475 -0.000002763 31 6 -0.000000569 0.000000815 -0.000002977 32 1 0.000000521 -0.000000718 -0.000000592 33 1 0.000000543 -0.000000799 0.000000857 34 1 0.000000921 -0.000001298 0.000001068 35 1 -0.000000719 0.000001039 -0.000001284 36 1 -0.000000563 0.000000838 -0.000000857 37 1 -0.000000235 0.000000365 -0.000002015 38 1 -0.000000604 0.000000790 0.000001239 39 1 -0.000001127 0.000001585 0.000001292 40 1 0.000000403 -0.000000642 0.000001903 41 1 -0.000001422 0.000001978 0.000002179 42 1 0.000001026 -0.000001461 0.000002990 43 1 0.000001462 -0.000002092 -0.000002132 44 1 -0.000000529 0.000000705 0.000004114 45 1 0.000001034 -0.000001384 -0.000002964 46 1 -0.000000601 0.000000880 -0.000001358 47 1 0.000000568 -0.000000746 -0.000003445 48 1 -0.000001090 0.000001567 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000030 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= -1.64D-11 DEPred=-9.67D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00222 0.00355 0.00372 0.00642 Eigenvalues --- 0.00671 0.01020 0.01275 0.01477 0.01544 Eigenvalues --- 0.01829 0.01904 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02203 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02290 0.02459 Eigenvalues --- 0.02509 0.02515 0.02800 0.03552 0.04052 Eigenvalues --- 0.04905 0.05102 0.05410 0.05633 0.05665 Eigenvalues --- 0.05682 0.05921 0.06314 0.06695 0.06927 Eigenvalues --- 0.07831 0.08508 0.08572 0.09215 0.12581 Eigenvalues --- 0.14239 0.14686 0.15566 0.15977 0.15999 Eigenvalues --- 0.16000 0.16007 0.16010 0.16011 0.16031 Eigenvalues --- 0.16065 0.16105 0.16175 0.16370 0.17203 Eigenvalues --- 0.17824 0.20347 0.21146 0.21830 0.22039 Eigenvalues --- 0.22558 0.22828 0.23178 0.23947 0.24216 Eigenvalues --- 0.24526 0.24751 0.24947 0.25011 0.25250 Eigenvalues --- 0.25430 0.25766 0.25936 0.26598 0.27422 Eigenvalues --- 0.28242 0.28730 0.30936 0.31924 0.32309 Eigenvalues --- 0.32926 0.33763 0.34281 0.34452 0.34466 Eigenvalues --- 0.34561 0.34655 0.34888 0.35165 0.35337 Eigenvalues --- 0.35366 0.35419 0.35479 0.35527 0.35553 Eigenvalues --- 0.35615 0.35901 0.36062 0.36214 0.36608 Eigenvalues --- 0.37209 0.41349 0.42308 0.42378 0.42713 Eigenvalues --- 0.43522 0.44850 0.45070 0.45885 0.46219 Eigenvalues --- 0.46590 0.46884 0.47274 0.47473 0.47724 Eigenvalues --- 0.48519 0.49653 0.49800 0.50257 0.52593 Eigenvalues --- 0.53076 0.53866 0.55582 0.56422 0.61090 Eigenvalues --- 0.63284 0.66999 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.19638389D-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: 0.40831 0.59169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002176 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 -0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 0.00000 1.92153 A58 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A72 2.10850 -0.00000 0.00000 -0.00000 0.00000 2.10850 A73 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0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 -0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 -0.00000 0.00000 0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 -0.00000 0.00000 -0.00000 -0.95500 D53 2.17549 0.00000 -0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 -0.00000 0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 -0.00000 0.00000 -0.00000 -0.98268 D56 -3.07510 -0.00000 -0.00000 0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 0.00000 0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 0.00000 -0.00000 3.13138 D59 1.03897 0.00000 -0.00000 0.00000 0.00000 1.03897 D60 -3.12169 -0.00000 -0.00000 0.00000 0.00000 -3.12169 D61 1.06300 -0.00000 -0.00000 0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 -0.00000 0.00000 0.00000 -1.02941 D63 1.87958 -0.00000 -0.00001 0.00000 -0.00001 1.87957 D64 -1.25059 -0.00000 -0.00001 0.00000 -0.00001 -1.25060 D65 -2.23746 -0.00000 -0.00001 0.00000 -0.00001 -2.23747 D66 0.91555 -0.00000 -0.00001 0.00000 -0.00001 0.91555 D67 -0.15483 -0.00000 -0.00001 0.00000 -0.00001 -0.15484 D68 2.99818 -0.00000 -0.00001 0.00000 -0.00001 2.99818 D69 -0.00709 -0.00000 0.00000 -0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 -0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 0.00000 -0.00000 0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 0.00000 -0.00000 0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96707 -0.00000 -0.00003 -0.00000 -0.00003 -2.96710 D90 0.17660 -0.00000 -0.00003 -0.00000 -0.00003 0.17657 D91 0.18922 -0.00000 -0.00003 -0.00000 -0.00003 0.18919 D92 -2.95029 -0.00000 -0.00003 -0.00000 -0.00003 -2.95032 D93 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.400019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626969 2 9 0 -3.562399 -1.014991 1.752424 3 9 0 -6.953965 -0.905608 -1.479316 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137342 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725091 3.486003 0.631373 9 7 0 8.612472 0.930577 -1.744884 10 6 0 -1.497532 -0.216578 -0.102433 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160033 20 6 0 -4.752577 -0.369367 -2.133831 21 6 0 -3.259340 2.458866 1.324978 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835241 3.584358 -0.383859 26 6 0 5.139125 -0.645847 1.221780 27 6 0 3.981907 -0.108047 -0.832017 28 6 0 6.341862 -0.258894 0.652611 29 6 0 5.179295 0.280068 -1.412966 30 6 0 6.366929 0.207644 -0.670667 31 6 0 7.604543 0.605918 -1.262782 32 1 0 -1.531696 -2.009325 1.068488 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135622 -1.652290 36 1 0 -1.793943 -2.674865 -1.328521 37 1 0 -0.424955 -3.511920 -0.571096 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080430 -2.518310 40 1 0 -5.988809 -1.266206 0.920317 41 1 0 -5.089217 -0.205173 -3.151711 42 1 0 -3.685187 2.035969 2.223798 43 1 0 3.094479 -1.210519 3.240057 44 1 0 -2.900067 4.327746 -1.166278 45 1 0 5.136998 -1.019468 2.240741 46 1 0 3.056238 -0.054324 -1.394940 47 1 0 7.263712 -0.320157 1.221969 48 1 0 5.202748 0.640951 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819709 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094317 4.641354 5.845245 4.734813 2.188177 9 N 9.345412 12.815767 15.676609 9.420779 11.088904 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513151 5.730096 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601705 25 C 7.016883 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026109 10.984006 4.781701 6.661513 28 C 6.077430 9.993780 13.481186 7.369584 8.772063 29 C 6.285473 9.386910 12.191236 5.952831 7.821764 30 C 6.759673 10.293578 13.391769 7.157075 8.805785 31 C 8.184272 11.679871 14.638366 8.381190 10.045614 32 H 2.797565 2.362249 6.091838 3.311034 4.052557 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921077 5.456999 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779749 3.089599 5.748986 4.832827 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958821 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959603 8.008250 46 H 4.892906 7.391558 10.046690 3.844934 5.982869 47 H 6.781244 10.861347 14.483855 8.413125 9.690661 48 H 7.109330 9.854704 12.292001 6.109308 8.119353 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821555 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311403 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593330 4.419225 12.084299 2.544848 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145605 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063980 2.199277 1.324018 12.357170 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707901 8.676400 5.391769 5.483911 25 C 6.430243 1.323550 1.353589 11.829838 4.039280 26 C 3.734634 7.908866 9.797709 4.832220 6.781079 27 C 2.827771 6.492969 8.628819 4.832619 5.528863 28 C 4.870018 8.770227 10.740961 3.509771 7.875785 29 C 4.211877 7.512647 9.682223 3.509991 6.822329 30 C 5.063325 8.595671 10.690735 2.592111 7.896366 31 C 6.457771 9.730004 11.842437 1.163507 9.212528 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997231 2.717273 4.209217 9.414390 2.165401 34 H 4.020364 3.298785 3.917583 11.044455 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459980 6.747356 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198541 3.498034 4.753675 11.357116 2.708862 40 H 7.576367 5.866061 5.271754 15.004218 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401226 3.227051 2.154068 12.969377 3.907832 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093717 8.330629 10.071045 5.636205 7.081814 46 H 2.451905 5.724645 7.913677 5.653692 4.736425 47 H 5.836861 9.731904 11.644289 3.490803 8.861387 48 H 4.845709 7.640598 9.859571 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400268 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678337 8.287731 6.582858 4.722098 27 C 5.200117 5.759666 6.970132 5.365709 4.115425 28 C 7.343974 7.804670 9.381880 7.655478 5.970183 29 C 6.561703 7.031629 8.235470 6.632372 5.500953 30 C 7.521939 7.961416 9.361827 7.679711 6.298334 31 C 8.895119 9.283996 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238007 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883046 4.849195 46 H 4.546126 5.144328 6.109915 4.615888 3.708377 47 H 8.285434 8.716948 10.374166 8.627445 6.868296 48 H 7.026932 7.458852 8.474967 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838650 4.145974 4.710840 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601332 4.081840 7.278764 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459985 2.478453 9.349477 8.834830 28 C 10.292109 10.056604 3.777494 11.648706 11.439539 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150926 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591606 7.107782 3.979089 5.090569 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994553 5.956905 5.141092 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486971 2.665758 8.524215 7.850020 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695559 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998843 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979807 3.768085 9.669157 1.403586 7.765836 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135319 4.951213 10.891638 2.425923 8.729844 30 C 10.085418 5.212707 12.075195 2.799659 9.806344 31 C 11.320506 6.617609 13.334540 4.228263 10.891864 32 H 4.797423 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628418 3.889822 34 H 2.645932 4.495236 5.140691 5.978554 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206186 3.375134 7.309503 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803143 8.245162 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577864 1.081206 45 H 9.134326 2.739034 11.322260 2.164496 9.572896 46 H 7.321243 4.028629 8.747729 2.148060 6.997987 47 H 10.884310 5.077076 13.148076 3.409861 10.945902 48 H 9.437098 5.892748 11.026525 3.411013 8.802576 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729718 4.906759 6.823002 6.145811 7.004470 34 H 7.021972 6.424166 8.241431 7.736873 8.559437 35 H 6.186999 4.660412 7.124840 5.841000 6.979141 36 H 7.660834 6.339993 8.715109 7.573956 8.679946 37 H 6.510589 5.574483 7.607197 6.818763 7.744337 38 H 6.873967 5.161464 7.720613 6.237185 7.446349 39 H 8.703657 6.880742 9.574879 7.945429 9.240760 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277104 8.527552 10.405611 9.741062 10.619121 43 H 2.927947 4.311005 4.259808 5.312150 5.292813 44 H 9.750285 8.194483 10.476587 9.039947 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319169 3.301867 0.000000 34 H 9.922279 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663046 6.454480 41 H 12.859139 5.806978 6.570258 6.160509 5.525874 42 H 11.902070 4.726168 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144871 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842914 5.942488 7.045523 6.646676 46 H 4.597876 5.562342 4.407781 5.911537 3.817283 47 H 2.673530 8.957458 7.718432 9.087704 8.140894 48 H 2.673378 8.041151 6.631925 8.262788 6.066151 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225840 4.232032 43 H 6.849298 5.675187 6.556669 8.260944 9.374989 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969812 6.712232 7.409276 9.222958 11.206604 46 H 5.513247 4.975177 4.239833 5.852975 9.414985 47 H 9.700039 8.515752 8.756413 10.637372 13.289670 48 H 7.821473 7.238528 6.321545 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336323 2.281888 10.236937 0.000000 46 H 8.334113 7.931671 4.777180 7.398135 4.298749 47 H 13.104853 11.244260 4.716771 11.428435 2.459644 48 H 10.351440 10.132018 6.331948 8.992273 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056770815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514122005 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001190 -0.000001691 -0.000001394 2 9 0.000000807 -0.000001157 0.000000974 3 9 -0.000000639 0.000000896 0.000002587 4 8 -0.000000538 0.000000771 0.000000552 5 7 0.000000474 -0.000000468 0.000002066 6 7 0.000000153 -0.000000168 -0.000001328 7 7 -0.000000289 0.000000194 0.000002712 8 7 0.000000183 -0.000000295 0.000003873 9 7 -0.000000791 0.000001152 -0.000003253 10 6 -0.000000018 0.000000066 0.000000581 11 6 0.000000202 -0.000000217 -0.000000575 12 6 0.000000464 -0.000000664 0.000001171 13 6 -0.000000160 0.000000265 0.000001092 14 6 -0.000000382 0.000000547 -0.000001226 15 6 0.000000354 -0.000000619 -0.000001072 16 6 0.000000217 -0.000000353 0.000001356 17 6 -0.000000823 0.000001107 0.000001382 18 6 0.000000609 -0.000000676 -0.000001749 19 6 0.000000051 -0.000000143 0.000001748 20 6 -0.000000977 0.000001316 0.000001957 21 6 0.000000633 -0.000000983 0.000003143 22 6 0.000001114 -0.000001523 -0.000001931 23 6 -0.000000477 0.000000703 0.000002080 24 6 0.000000177 -0.000000317 -0.000002129 25 6 -0.000000042 0.000000115 0.000003579 26 6 0.000000487 -0.000000780 -0.000002727 27 6 -0.000000374 0.000000519 -0.000001760 28 6 0.000000308 -0.000000450 -0.000002880 29 6 -0.000000774 0.000000928 -0.000002181 30 6 -0.000000348 0.000000431 -0.000002672 31 6 -0.000000370 0.000000895 -0.000003104 32 1 0.000000501 -0.000000707 -0.000000576 33 1 0.000000525 -0.000000795 0.000000856 34 1 0.000000908 -0.000001313 0.000001076 35 1 -0.000000718 0.000001047 -0.000001290 36 1 -0.000000582 0.000000825 -0.000000882 37 1 -0.000000228 0.000000348 -0.000002033 38 1 -0.000000571 0.000000788 0.000001254 39 1 -0.000001121 0.000001582 0.000001291 40 1 0.000000436 -0.000000636 0.000001922 41 1 -0.000001401 0.000001975 0.000002201 42 1 0.000000963 -0.000001477 0.000003052 43 1 0.000001472 -0.000002075 -0.000002145 44 1 -0.000000559 0.000000725 0.000004117 45 1 0.000001040 -0.000001431 -0.000002948 46 1 -0.000000599 0.000000912 -0.000001386 47 1 0.000000589 -0.000000765 -0.000003455 48 1 -0.000001076 0.000001599 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000032 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 2.55D-11 DEPred=-1.40D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00259 0.00329 0.00369 0.00631 Eigenvalues --- 0.00672 0.01016 0.01249 0.01489 0.01545 Eigenvalues --- 0.01827 0.01903 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02165 0.02174 0.02178 Eigenvalues --- 0.02185 0.02197 0.02203 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02290 0.02460 Eigenvalues --- 0.02510 0.02514 0.02798 0.03574 0.04036 Eigenvalues --- 0.04906 0.05071 0.05391 0.05626 0.05664 Eigenvalues --- 0.05682 0.05930 0.06313 0.06685 0.06943 Eigenvalues --- 0.07829 0.08496 0.08575 0.09206 0.12490 Eigenvalues --- 0.13822 0.14614 0.15535 0.15965 0.15993 Eigenvalues --- 0.16000 0.16005 0.16010 0.16011 0.16028 Eigenvalues --- 0.16051 0.16097 0.16166 0.16372 0.17216 Eigenvalues --- 0.17804 0.20345 0.21148 0.21823 0.22006 Eigenvalues --- 0.22527 0.22821 0.23049 0.23898 0.24214 Eigenvalues --- 0.24498 0.24748 0.24945 0.25014 0.25243 Eigenvalues --- 0.25444 0.25742 0.25907 0.26530 0.27391 Eigenvalues --- 0.28264 0.28737 0.30933 0.31884 0.32197 Eigenvalues --- 0.32918 0.33737 0.34251 0.34436 0.34453 Eigenvalues --- 0.34561 0.34612 0.34895 0.35059 0.35336 Eigenvalues --- 0.35366 0.35411 0.35477 0.35516 0.35553 Eigenvalues --- 0.35583 0.35901 0.36051 0.36184 0.36599 Eigenvalues --- 0.37148 0.41199 0.42145 0.42339 0.42517 Eigenvalues --- 0.43519 0.44768 0.45033 0.45866 0.46185 Eigenvalues --- 0.46556 0.46626 0.47158 0.47448 0.47676 Eigenvalues --- 0.48367 0.49545 0.49777 0.50062 0.52661 Eigenvalues --- 0.52882 0.53832 0.55350 0.56406 0.61021 Eigenvalues --- 0.63229 0.66920 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.11371577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52743016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 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2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.422657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626971 2 9 0 -3.562396 -1.014980 1.752430 3 9 0 -6.953969 -0.905610 -1.479304 4 8 0 -0.769887 0.274405 -1.204647 5 7 0 -2.137333 1.986087 0.763327 6 7 0 1.555953 -1.069001 0.257765 7 7 0 -1.854307 2.696412 -0.350242 8 7 0 -3.725078 3.486010 0.631350 9 7 0 8.612465 0.930602 -1.744875 10 6 0 -1.497532 -0.216583 -0.102436 11 6 0 -0.873336 -1.583195 0.304562 12 6 0 -1.380400 0.793586 1.067034 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802357 -2.536719 -0.889490 15 6 0 0.488936 -1.406943 0.914059 16 6 0 -3.934269 -0.801751 0.468440 17 6 0 -3.417888 -0.209619 -1.772297 18 6 0 2.655410 -0.964873 1.078219 19 6 0 -5.274558 -0.972005 0.160042 20 6 0 -4.752581 -0.369378 -2.133826 21 6 0 -3.259330 2.458875 1.324961 22 6 0 2.411235 -1.234817 2.402464 23 6 0 -5.660632 -0.748168 -1.155012 24 6 0 3.942450 -0.572230 0.492006 25 6 0 -2.835227 3.584356 -0.383883 26 6 0 5.139129 -0.645890 1.221767 27 6 0 3.981896 -0.107999 -0.831998 28 6 0 6.341865 -0.258931 0.652599 29 6 0 5.179283 0.280123 -1.412945 30 6 0 6.366924 0.207657 -0.670661 31 6 0 7.604537 0.605938 -1.262774 32 1 0 -1.531699 -2.009323 1.068495 33 1 0 -0.329670 1.063314 1.196381 34 1 0 -1.763203 0.383655 2.000256 35 1 0 -0.133377 -2.135638 -1.652282 36 1 0 -1.793947 -2.674876 -1.328510 37 1 0 -0.424961 -3.511929 -0.571081 38 1 0 -0.984556 1.224233 -1.279165 39 1 0 -2.686343 0.080414 -2.518311 40 1 0 -5.988808 -1.266196 0.920329 41 1 0 -5.089222 -0.205189 -3.151706 42 1 0 -3.685179 2.035984 2.223783 43 1 0 3.094481 -1.210522 3.240058 44 1 0 -2.900051 4.327740 -1.166305 45 1 0 5.137007 -1.019553 2.240713 46 1 0 3.056222 -0.054243 -1.394910 47 1 0 7.263721 -0.320228 1.221945 48 1 0 5.202729 0.641045 -2.436248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998380 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686937 3.058255 4.819702 7 N 5.870447 4.594913 6.344754 2.787846 1.350815 8 N 7.094325 4.641357 5.845248 4.734811 2.188177 9 N 9.345410 12.815759 15.676609 9.420774 11.088882 10 C 3.816028 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593850 2.915783 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112572 6.391457 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883542 3.513153 5.730097 4.167510 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809516 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622822 11.078319 5.079522 6.601695 25 C 7.016891 5.123134 6.190620 3.986861 2.087489 26 C 4.703081 8.725502 12.393799 6.453751 7.751412 27 C 4.966719 8.026097 10.984003 4.781688 6.661473 28 C 6.077430 9.993780 13.481187 7.369588 8.772068 29 C 6.285471 9.386898 12.191233 5.952819 7.821723 30 C 6.759672 10.293571 13.391768 7.157071 8.805767 31 C 8.184271 11.679864 14.638365 8.381186 10.045593 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242726 3.883171 7.410620 2.565366 2.075257 34 H 3.292186 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960455 6.932774 2.532554 5.180697 36 H 4.822494 3.921079 5.457001 3.124468 5.120378 37 H 3.893415 4.634324 7.088421 3.854440 5.911095 38 H 5.145713 4.566170 6.341150 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331555 3.834338 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779758 3.089600 5.748984 4.832826 2.128672 43 H 2.449533 6.823876 11.105705 6.074022 6.612442 44 H 7.958828 6.123919 6.627230 4.579148 3.128667 45 H 4.435732 8.713097 12.650818 6.959615 8.008282 46 H 4.892904 7.391541 10.046684 3.844909 5.982805 47 H 6.781245 10.861350 14.483857 8.413132 9.690678 48 H 7.109328 9.854688 12.291997 6.109289 8.119294 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602851 10.705905 12.821526 0.000000 10 C 3.190632 2.945205 4.382875 10.306584 0.000000 11 C 2.483552 4.439156 5.825466 10.024958 1.556565 12 C 3.570199 2.419505 3.596732 10.381857 1.549781 13 C 4.631069 3.311406 4.125343 11.732345 1.531776 14 C 3.005332 5.364983 6.865021 10.069403 2.546714 15 C 1.297479 4.891498 6.463654 8.861477 2.529085 16 C 5.500759 4.151340 4.295950 12.857696 2.570216 17 C 5.440477 3.593333 4.419226 12.084298 2.544848 18 C 1.375787 5.981893 7.792347 6.859242 4.381872 19 C 6.831899 5.041407 4.743091 14.145601 3.860762 20 C 6.782830 4.580418 4.854479 13.433752 3.839953 21 C 6.063973 2.199276 1.324018 12.357145 3.507060 22 C 2.314894 6.420809 7.942128 7.768186 4.752871 23 C 7.360570 5.196239 4.986554 14.383585 4.326882 24 C 2.448881 6.707890 8.676389 5.391769 5.483908 25 C 6.430234 1.323550 1.353589 11.829809 4.039280 26 C 3.734631 7.908877 9.797722 4.832220 6.781083 27 C 2.827774 6.492924 8.628774 4.832619 5.528850 28 C 4.870016 8.770232 10.740967 3.509772 7.875786 29 C 4.211879 7.512601 9.682174 3.509991 6.822317 30 C 5.063326 8.595650 10.690713 2.592111 7.896361 31 C 6.457772 9.729980 11.842411 1.163507 9.212523 32 H 3.327925 4.925529 5.933017 10.929880 2.141533 33 H 2.997222 2.717272 4.209217 9.414371 2.165401 34 H 4.020359 3.298785 3.917584 11.044440 2.202767 35 H 2.764025 5.292033 7.051114 9.268234 2.818814 36 H 4.039423 5.459980 6.747357 11.021173 2.763028 37 H 3.252523 6.374582 7.829927 10.138488 3.497047 38 H 3.751702 1.945938 4.034373 9.612800 1.929712 39 H 5.198541 3.498036 4.753674 11.357116 2.708862 40 H 7.576365 5.866064 5.271759 15.004214 4.724331 41 H 7.518579 5.170316 5.458695 13.820471 4.711520 42 H 6.401220 3.227051 2.154068 12.969354 3.907832 43 H 3.358744 7.255679 8.681541 7.738353 5.766000 44 H 7.142042 2.102564 2.149592 12.017209 4.873372 45 H 4.093711 8.330661 10.071082 5.636206 7.081823 46 H 2.451913 5.724572 7.913605 5.653692 4.736403 47 H 5.836858 9.731922 11.644310 3.490803 8.861392 48 H 4.845713 7.640531 9.859500 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402279 5.860726 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502698 6.153999 4.781118 2.437255 23 C 5.074035 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525292 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006145 6.469603 6.135779 26 C 6.153823 6.678345 8.287734 6.582849 4.722095 27 C 5.200120 5.759635 6.970124 5.365730 4.115427 28 C 7.343972 7.804673 9.381882 7.655473 5.970182 29 C 6.561706 7.031599 8.235462 6.632392 5.500954 30 C 7.521939 7.961402 9.361823 7.679718 6.298334 31 C 8.895120 9.283981 10.655550 8.982844 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186896 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862451 3.710861 6.238008 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798237 7.183157 6.978520 45 H 6.339605 6.865973 8.569706 6.883023 4.849191 46 H 4.546133 5.144278 6.109901 4.615925 3.708381 47 H 8.285431 8.716961 10.374171 8.627433 6.868293 48 H 7.026937 7.458810 8.474955 6.967905 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838646 4.145975 4.710840 22 C 6.647813 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601335 4.081842 7.278758 5.196789 4.729752 26 C 9.105952 9.076194 2.508230 10.472750 10.449038 27 C 8.052211 7.459979 2.478453 9.349470 8.834826 28 C 10.292109 10.056606 3.777494 11.648706 11.439541 29 C 9.368399 8.618604 3.758437 10.645417 9.979150 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752563 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610846 5.446874 5.718831 34 H 2.909497 4.161984 4.710926 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985234 5.339778 4.150928 3.836322 37 H 4.554219 4.615819 4.323930 5.523074 5.571902 38 H 3.982404 2.867092 4.857859 5.029801 4.179480 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591604 7.107779 3.979088 5.090566 43 H 7.566524 8.278675 2.219611 8.920997 9.547907 44 H 5.482124 4.606844 7.994547 5.956910 5.141097 45 H 9.245347 9.484011 2.740932 10.617539 10.833433 46 H 7.273088 6.486961 2.665758 8.524204 7.850013 47 H 11.233638 11.093894 4.655401 12.600035 12.476182 48 H 9.695546 8.687894 4.628097 10.914037 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857929 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229562 7.998832 0.000000 26 C 8.954571 3.030229 11.058679 1.403573 9.168613 27 C 7.979766 3.768082 9.669152 1.403586 7.765788 28 C 10.001074 4.411828 12.147706 2.425106 10.003208 29 C 9.135277 4.951210 10.891633 2.425922 8.729794 30 C 10.085398 5.212705 12.075194 2.799659 9.806321 31 C 11.320484 6.617607 13.334539 4.228263 10.891837 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774732 6.101612 4.628408 3.889821 34 H 2.645932 4.495238 5.140690 5.978547 4.132535 35 H 6.304371 4.871088 5.720394 4.863598 6.451912 36 H 5.961849 5.803232 4.323605 6.375081 6.415183 37 H 6.875981 4.698002 5.949084 5.370872 7.496779 38 H 3.671568 5.579670 5.076561 5.535315 3.129968 39 H 4.555889 7.206189 3.375134 7.309504 4.105553 40 H 4.635723 8.529856 2.164046 9.964685 5.930758 41 H 5.521439 9.389665 2.146654 9.745895 5.205957 42 H 1.080770 6.920717 4.803142 8.245153 3.149570 43 H 7.583072 1.081193 9.807263 2.945888 8.443059 44 H 3.134987 8.478675 5.778043 8.577851 1.081206 45 H 9.134360 2.739039 11.322262 2.164496 9.572931 46 H 7.321178 4.028624 8.747721 2.148060 6.997911 47 H 10.884330 5.077077 13.148078 3.409861 10.945923 48 H 9.437036 5.892744 11.026518 3.411013 8.802502 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810462 6.134056 8.076500 7.512416 8.386173 33 H 5.729729 4.906720 6.823006 6.145774 7.004453 34 H 7.021980 6.424138 8.241434 7.736846 8.559424 35 H 6.186989 4.660435 7.124834 5.841022 6.979149 36 H 7.660825 6.340011 8.715103 7.573974 8.679952 37 H 6.510575 5.574514 7.607189 6.818794 7.744349 38 H 6.873976 5.161438 7.720617 6.237159 7.446338 39 H 8.703661 6.880738 9.574882 7.945426 9.240760 40 H 11.149289 10.189554 12.374642 11.513537 12.544625 41 H 11.132864 9.363529 12.047630 10.425978 11.728994 42 H 9.277117 8.527514 10.405617 9.741023 10.619103 43 H 2.927950 4.310998 4.259808 5.312143 5.292810 44 H 9.750298 8.194433 10.476592 9.039894 10.153698 45 H 1.085301 3.406870 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319151 3.301867 0.000000 34 H 9.922264 2.578395 1.778530 0.000000 35 H 8.218471 3.061681 4.287972 4.726966 0.000000 36 H 9.954876 2.501473 4.742704 4.520646 1.775697 37 H 9.050309 2.484130 4.905696 4.855743 1.774315 38 H 8.611334 4.033207 2.565755 3.473826 3.486037 39 H 10.380498 4.308757 4.507653 4.621860 3.489774 40 H 13.894238 4.521064 6.126064 4.663045 6.454482 41 H 12.859141 5.806976 6.570258 6.160508 5.525876 42 H 11.902050 4.726169 3.641576 2.544434 6.711304 43 H 6.626886 5.172553 4.590398 5.260761 5.933793 44 H 11.144842 6.857485 4.779710 5.184144 7.047405 45 H 4.583158 6.842907 5.942519 7.045546 6.646654 46 H 4.597876 5.562349 4.407719 5.911495 3.817327 47 H 2.673531 8.957455 7.718448 9.087716 8.140881 48 H 2.673378 8.041156 6.631874 8.262750 6.066185 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395806 0.000000 40 H 4.963721 6.182558 6.006876 4.954179 0.000000 41 H 4.503580 6.272917 4.732646 2.501317 4.303077 42 H 6.195784 7.015670 4.496993 5.225838 4.232031 43 H 6.849297 5.675185 6.556672 8.260947 9.374987 44 H 7.091291 8.242620 3.648783 4.462441 6.722097 45 H 7.969791 6.712199 7.409295 9.222963 11.206606 46 H 5.513281 4.975231 4.239785 5.852966 9.414974 47 H 9.700028 8.515734 8.756425 10.637377 13.289671 48 H 7.821502 7.238573 6.321507 7.909393 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411260 4.166686 9.274848 0.000000 45 H 11.589527 9.336357 2.281901 10.236973 0.000000 46 H 8.334109 7.931612 4.777172 7.398056 4.298749 47 H 13.104856 11.244279 4.716775 11.428456 2.459645 48 H 10.351437 10.131962 6.331939 8.992193 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059189718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516540831 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001211 -0.000001699 -0.000001291 2 9 0.000000800 -0.000001161 0.000000993 3 9 -0.000000612 0.000000897 0.000002592 4 8 -0.000000497 0.000000699 0.000000631 5 7 0.000000303 -0.000000566 0.000002408 6 7 0.000000098 -0.000000158 -0.000001370 7 7 -0.000000050 0.000000198 0.000002487 8 7 0.000000364 -0.000000631 0.000004045 9 7 -0.000000806 0.000001146 -0.000003255 10 6 -0.000000036 0.000000042 0.000000475 11 6 0.000000082 -0.000000197 -0.000000631 12 6 0.000000510 -0.000000728 0.000001169 13 6 -0.000000257 0.000000264 0.000001108 14 6 -0.000000378 0.000000535 -0.000001282 15 6 0.000000538 -0.000000583 -0.000001116 16 6 0.000000189 -0.000000326 0.000001203 17 6 -0.000000755 0.000001097 0.000001481 18 6 0.000000350 -0.000000728 -0.000001840 19 6 0.000000222 -0.000000151 0.000001897 20 6 -0.000000898 0.000001346 0.000001916 21 6 0.000000463 -0.000000731 0.000002998 22 6 0.000001106 -0.000001553 -0.000001797 23 6 -0.000000634 0.000000686 0.000002050 24 6 0.000000300 -0.000000307 -0.000002068 25 6 -0.000000324 0.000000328 0.000003639 26 6 0.000000641 -0.000000749 -0.000002660 27 6 -0.000000343 0.000000570 -0.000002004 28 6 0.000000287 -0.000000397 -0.000002970 29 6 -0.000000601 0.000000897 -0.000002109 30 6 -0.000000299 0.000000467 -0.000002754 31 6 -0.000000595 0.000000811 -0.000002972 32 1 0.000000526 -0.000000716 -0.000000578 33 1 0.000000563 -0.000000779 0.000000866 34 1 0.000000907 -0.000001295 0.000001058 35 1 -0.000000723 0.000001039 -0.000001273 36 1 -0.000000555 0.000000834 -0.000000857 37 1 -0.000000233 0.000000363 -0.000002021 38 1 -0.000000601 0.000000814 0.000001241 39 1 -0.000001131 0.000001585 0.000001293 40 1 0.000000409 -0.000000642 0.000001905 41 1 -0.000001427 0.000001981 0.000002167 42 1 0.000001061 -0.000001425 0.000002920 43 1 0.000001471 -0.000002084 -0.000002123 44 1 -0.000000518 0.000000702 0.000004105 45 1 0.000001026 -0.000001386 -0.000002948 46 1 -0.000000615 0.000000874 -0.000001371 47 1 0.000000558 -0.000000743 -0.000003443 48 1 -0.000001096 0.000001557 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004105 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000039 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -4.46D-11 DEPred=-6.42D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00222 0.00355 0.00368 0.00641 Eigenvalues --- 0.00670 0.01020 0.01271 0.01478 0.01545 Eigenvalues --- 0.01830 0.01904 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02203 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02292 0.02455 Eigenvalues --- 0.02509 0.02515 0.02801 0.03556 0.04051 Eigenvalues --- 0.04905 0.05088 0.05413 0.05633 0.05665 Eigenvalues --- 0.05682 0.05922 0.06315 0.06696 0.06934 Eigenvalues --- 0.07830 0.08504 0.08578 0.09219 0.12548 Eigenvalues --- 0.14193 0.14698 0.15537 0.15977 0.15999 Eigenvalues --- 0.16000 0.16007 0.16010 0.16012 0.16032 Eigenvalues --- 0.16050 0.16102 0.16172 0.16368 0.17202 Eigenvalues --- 0.17834 0.20339 0.21156 0.21811 0.22023 Eigenvalues --- 0.22557 0.22829 0.23170 0.23932 0.24222 Eigenvalues --- 0.24506 0.24749 0.24949 0.25012 0.25246 Eigenvalues --- 0.25438 0.25755 0.25957 0.26623 0.27435 Eigenvalues --- 0.28235 0.28713 0.30932 0.31937 0.32325 Eigenvalues --- 0.32928 0.33760 0.34273 0.34452 0.34465 Eigenvalues --- 0.34558 0.34654 0.34888 0.35155 0.35338 Eigenvalues --- 0.35366 0.35422 0.35480 0.35522 0.35553 Eigenvalues --- 0.35625 0.35901 0.36061 0.36214 0.36605 Eigenvalues --- 0.37155 0.41328 0.42225 0.42358 0.42539 Eigenvalues --- 0.43523 0.44840 0.45103 0.45917 0.46246 Eigenvalues --- 0.46599 0.46881 0.47331 0.47484 0.47700 Eigenvalues --- 0.48511 0.49652 0.49836 0.50195 0.52603 Eigenvalues --- 0.53207 0.53879 0.55627 0.56414 0.61090 Eigenvalues --- 0.63274 0.66942 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.84073732D-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: 0.34197 0.65803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001757 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.322033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626970 2 9 0 -3.562398 -1.014987 1.752426 3 9 0 -6.953966 -0.905610 -1.479312 4 8 0 -0.769887 0.274414 -1.204642 5 7 0 -2.137339 1.986086 0.763337 6 7 0 1.555955 -1.068999 0.257764 7 7 0 -1.854314 2.696415 -0.350229 8 7 0 -3.725088 3.486005 0.631365 9 7 0 8.612470 0.930585 -1.744881 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873334 -1.583192 0.304559 12 6 0 -1.380403 0.793585 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889497 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934269 -0.801753 0.468436 17 6 0 -3.417886 -0.209612 -1.772298 18 6 0 2.655411 -0.964871 1.078218 19 6 0 -5.274557 -0.972008 0.160036 20 6 0 -4.752578 -0.369371 -2.133829 21 6 0 -3.259337 2.458869 1.324972 22 6 0 2.411235 -1.234813 2.402463 23 6 0 -5.660631 -0.748166 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835237 3.584357 -0.383867 26 6 0 5.139127 -0.645862 1.221776 27 6 0 3.981903 -0.108031 -0.832011 28 6 0 6.341863 -0.258907 0.652607 29 6 0 5.179291 0.280087 -1.412959 30 6 0 6.366927 0.207648 -0.670665 31 6 0 7.604541 0.605924 -1.262780 32 1 0 -1.531697 -2.009324 1.068490 33 1 0 -0.329674 1.063315 1.196389 34 1 0 -1.763207 0.383650 2.000260 35 1 0 -0.133374 -2.135627 -1.652287 36 1 0 -1.793944 -2.674868 -1.328517 37 1 0 -0.424957 -3.511922 -0.571091 38 1 0 -0.984558 1.224241 -1.279158 39 1 0 -2.686340 0.080425 -2.518310 40 1 0 -5.988808 -1.266203 0.920321 41 1 0 -5.089218 -0.205178 -3.151709 42 1 0 -3.685185 2.035974 2.223793 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900062 4.327744 -1.166287 45 1 0 5.137001 -1.019497 2.240731 46 1 0 3.056233 -0.054296 -1.394930 47 1 0 7.263716 -0.320182 1.221960 48 1 0 5.202742 0.640983 -2.436270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546390 4.266723 6.301646 0.000000 5 N 4.998375 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819707 7 N 5.870442 4.594912 6.344751 2.787847 1.350815 8 N 7.094320 4.641355 5.845246 4.734812 2.188177 9 N 9.345411 12.815765 15.676609 9.420777 11.088897 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883537 3.513152 5.730097 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078319 5.079523 6.601702 25 C 7.016886 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453747 7.751405 27 C 4.966721 8.026105 10.984005 4.781697 6.661500 28 C 6.077430 9.993781 13.481186 7.369586 8.772065 29 C 6.285472 9.386906 12.191235 5.952827 7.821750 30 C 6.759673 10.293576 13.391768 7.157074 8.805780 31 C 8.184271 11.679869 14.638366 8.381189 10.045608 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960454 6.932773 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893419 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779753 3.089600 5.748985 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074020 6.612441 44 H 7.958823 6.123916 6.627225 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959607 8.008262 46 H 4.892906 7.391552 10.046688 3.844925 5.982847 47 H 6.781245 10.861348 14.483856 8.413127 9.690668 48 H 7.109329 9.854698 12.292000 6.109302 8.119333 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705923 12.821546 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381869 1.549781 13 C 4.631070 3.311404 4.125342 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069396 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295949 12.857700 2.570216 17 C 5.440477 3.593331 4.419225 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041405 4.743089 14.145604 3.860762 20 C 6.782831 4.580416 4.854479 13.433752 3.839953 21 C 6.063978 2.199277 1.324018 12.357162 3.507060 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986552 14.383586 4.326882 24 C 2.448881 6.707898 8.676397 5.391770 5.483910 25 C 6.430240 1.323550 1.353589 11.829830 4.039280 26 C 3.734633 7.908871 9.797715 4.832220 6.781081 27 C 2.827772 6.492955 8.628805 4.832619 5.528858 28 C 4.870017 8.770230 10.740965 3.509772 7.875786 29 C 4.211878 7.512632 9.682207 3.509991 6.822325 30 C 5.063325 8.595665 10.690728 2.592111 7.896365 31 C 6.457772 9.729997 11.842430 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997229 2.717273 4.209217 9.414385 2.165401 34 H 4.020363 3.298785 3.917583 11.044451 2.202767 35 H 2.764023 5.292033 7.051115 9.268227 2.818814 36 H 4.039421 5.459980 6.747356 11.021166 2.763028 37 H 3.252520 6.374582 7.829927 10.138478 3.497047 38 H 3.751705 1.945939 4.034374 9.612808 1.929712 39 H 5.198541 3.498035 4.753675 11.357116 2.708862 40 H 7.576366 5.866062 5.271756 15.004217 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401224 3.227051 2.154068 12.969371 3.907832 43 H 3.358744 7.255678 8.681540 7.738356 5.765999 44 H 7.142048 2.102564 2.149592 12.017232 4.873372 45 H 4.093715 8.330641 10.071059 5.636206 7.081817 46 H 2.451908 5.724620 7.913653 5.653692 4.736418 47 H 5.836860 9.731912 11.644297 3.490803 8.861389 48 H 4.845711 7.640576 9.859547 3.491151 7.146738 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153825 6.678340 8.287732 6.582855 4.722097 27 C 5.200118 5.759656 6.970129 5.365716 4.115426 28 C 7.343973 7.804672 9.381881 7.655476 5.970183 29 C 6.561704 7.031619 8.235467 6.632378 5.500953 30 C 7.521939 7.961412 9.361826 7.679713 6.298334 31 C 8.895120 9.283992 10.655553 8.982838 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710862 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339610 6.865958 8.569703 6.883038 4.849194 46 H 4.546128 5.144311 6.109910 4.615901 3.708378 47 H 8.285433 8.716953 10.374168 8.627441 6.868295 48 H 7.026934 7.458838 8.474963 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601333 4.081841 7.278762 5.196786 4.729750 26 C 9.105951 9.076192 2.508231 10.472749 10.449036 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292109 10.056605 3.777494 11.648706 11.439539 29 C 9.368405 8.618607 3.758438 10.645422 9.979152 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752566 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574073 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107782 3.979089 5.090568 43 H 7.566525 8.278674 2.219612 8.920998 9.547906 44 H 5.482121 4.606842 7.994552 5.956906 5.141093 45 H 9.245344 9.484009 2.740933 10.617537 10.833431 46 H 7.273097 6.486967 2.665758 8.524211 7.850017 47 H 11.233636 11.093891 4.655401 12.600034 12.476180 48 H 9.695555 8.687899 4.628098 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857937 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998840 0.000000 26 C 8.954563 3.030228 11.058679 1.403573 9.168606 27 C 7.979794 3.768084 9.669155 1.403586 7.765820 28 C 10.001072 4.411828 12.147705 2.425106 10.003206 29 C 9.135306 4.951212 10.891636 2.425923 8.729828 30 C 10.085412 5.212707 12.075195 2.799659 9.806337 31 C 11.320500 6.617609 13.334540 4.228263 10.891856 32 H 4.797424 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628416 3.889821 34 H 2.645932 4.495237 5.140690 5.978552 4.132535 35 H 6.304372 4.871088 5.720392 4.863595 6.451912 36 H 5.961849 5.803232 4.323604 6.375078 6.415182 37 H 6.875981 4.698003 5.949084 5.370868 7.496779 38 H 3.671569 5.579668 5.076560 5.535319 3.129969 39 H 4.555891 7.206187 3.375134 7.309504 4.105552 40 H 4.635722 8.529857 2.164046 9.964687 5.930755 41 H 5.521439 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920716 4.803143 8.245160 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478674 5.778038 8.577860 1.081206 45 H 9.134339 2.739036 11.322261 2.164496 9.572909 46 H 7.321222 4.028627 8.747726 2.148060 6.997961 47 H 10.884318 5.077076 13.148077 3.409861 10.945911 48 H 9.437077 5.892746 11.026522 3.411013 8.802551 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729722 4.906746 6.823004 6.145799 7.004465 34 H 7.021976 6.424157 8.241433 7.736864 8.559434 35 H 6.186995 4.660419 7.124838 5.841007 6.979143 36 H 7.660831 6.339999 8.715106 7.573962 8.679948 37 H 6.510584 5.574493 7.607194 6.818773 7.744340 38 H 6.873971 5.161456 7.720615 6.237176 7.446346 39 H 8.703659 6.880741 9.574880 7.945428 9.240760 40 H 11.149289 10.189559 12.374643 11.513542 12.544628 41 H 11.132862 9.363530 12.047628 10.425978 11.728993 42 H 9.277109 8.527539 10.405614 9.741049 10.619116 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750291 8.194467 10.476590 9.039930 10.153715 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301867 0.000000 34 H 9.922275 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287974 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050300 2.484130 4.905696 4.855743 1.774315 38 H 8.611342 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806977 6.570258 6.160508 5.525875 42 H 11.902065 4.726169 3.641576 2.544433 6.711304 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144862 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842912 5.942500 7.045532 6.646668 46 H 4.597876 5.562344 4.407761 5.911523 3.817298 47 H 2.673531 8.957457 7.718439 9.087709 8.140889 48 H 2.673378 8.041153 6.631908 8.262776 6.066162 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195784 7.015669 4.496994 5.225840 4.232032 43 H 6.849298 5.675186 6.556670 8.260945 9.374989 44 H 7.091290 8.242619 3.648784 4.462439 6.722093 45 H 7.969805 6.712220 7.409283 9.222959 11.206605 46 H 5.513259 4.975195 4.239817 5.852972 9.414981 47 H 9.700035 8.515745 8.756418 10.637374 13.289670 48 H 7.821483 7.238543 6.321533 7.909398 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336335 2.281893 10.236951 0.000000 46 H 8.334111 7.931651 4.777177 7.398108 4.298749 47 H 13.104854 11.244268 4.716772 11.428444 2.459645 48 H 10.351439 10.132000 6.331945 8.992247 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057240895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514592064 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3565. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001216 -0.000001692 -0.000001357 2 9 0.000000807 -0.000001157 0.000000991 3 9 -0.000000648 0.000000896 0.000002582 4 8 -0.000000532 0.000000747 0.000000567 5 7 0.000000316 -0.000000496 0.000002280 6 7 0.000000096 -0.000000176 -0.000001381 7 7 -0.000000154 0.000000199 0.000002580 8 7 0.000000273 -0.000000480 0.000003983 9 7 -0.000000749 0.000001162 -0.000003273 10 6 -0.000000041 0.000000044 0.000000548 11 6 0.000000150 -0.000000214 -0.000000607 12 6 0.000000490 -0.000000720 0.000001164 13 6 -0.000000207 0.000000267 0.000001101 14 6 -0.000000378 0.000000556 -0.000001240 15 6 0.000000445 -0.000000593 -0.000001098 16 6 0.000000225 -0.000000331 0.000001261 17 6 -0.000000777 0.000001100 0.000001445 18 6 0.000000482 -0.000000698 -0.000001775 19 6 0.000000096 -0.000000146 0.000001791 20 6 -0.000000938 0.000001330 0.000001929 21 6 0.000000581 -0.000000871 0.000003072 22 6 0.000001087 -0.000001551 -0.000001818 23 6 -0.000000523 0.000000690 0.000002105 24 6 0.000000256 -0.000000306 -0.000002114 25 6 -0.000000164 0.000000225 0.000003579 26 6 0.000000619 -0.000000767 -0.000002693 27 6 -0.000000336 0.000000566 -0.000001893 28 6 0.000000315 -0.000000355 -0.000003126 29 6 -0.000000501 0.000000923 -0.000002064 30 6 -0.000000218 0.000000477 -0.000002750 31 6 -0.000000803 0.000000758 -0.000002895 32 1 0.000000504 -0.000000710 -0.000000567 33 1 0.000000548 -0.000000781 0.000000858 34 1 0.000000911 -0.000001301 0.000001065 35 1 -0.000000726 0.000001041 -0.000001277 36 1 -0.000000571 0.000000827 -0.000000875 37 1 -0.000000228 0.000000349 -0.000002031 38 1 -0.000000575 0.000000800 0.000001253 39 1 -0.000001129 0.000001582 0.000001290 40 1 0.000000430 -0.000000636 0.000001914 41 1 -0.000001411 0.000001977 0.000002186 42 1 0.000001013 -0.000001451 0.000002975 43 1 0.000001478 -0.000002075 -0.000002139 44 1 -0.000000542 0.000000721 0.000004105 45 1 0.000001021 -0.000001434 -0.000002939 46 1 -0.000000635 0.000000903 -0.000001381 47 1 0.000000538 -0.000000773 -0.000003453 48 1 -0.000001110 0.000001576 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004105 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000023 Search for a local minimum. Step number 101 out of a maximum of 270 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 8.87D-11 DEPred=-1.32D-11 R=-6.71D+00 Trust test=-6.71D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00159 0.00258 0.00325 0.00369 0.00632 Eigenvalues --- 0.00673 0.01018 0.01250 0.01489 0.01545 Eigenvalues --- 0.01828 0.01902 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02131 0.02165 0.02173 0.02178 Eigenvalues --- 0.02185 0.02197 0.02203 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02291 0.02459 Eigenvalues --- 0.02511 0.02516 0.02797 0.03577 0.04037 Eigenvalues --- 0.04906 0.05075 0.05390 0.05627 0.05665 Eigenvalues --- 0.05683 0.05935 0.06315 0.06685 0.06942 Eigenvalues --- 0.07832 0.08496 0.08576 0.09210 0.12475 Eigenvalues --- 0.13827 0.14655 0.15533 0.15968 0.15993 Eigenvalues --- 0.16000 0.16005 0.16010 0.16011 0.16029 Eigenvalues --- 0.16053 0.16098 0.16166 0.16371 0.17220 Eigenvalues --- 0.17805 0.20346 0.21169 0.21832 0.22001 Eigenvalues --- 0.22531 0.22841 0.23050 0.23907 0.24218 Eigenvalues --- 0.24489 0.24792 0.24943 0.25012 0.25258 Eigenvalues --- 0.25448 0.25751 0.25917 0.26532 0.27392 Eigenvalues --- 0.28246 0.28721 0.30936 0.31922 0.32227 Eigenvalues --- 0.32915 0.33723 0.34248 0.34439 0.34453 Eigenvalues --- 0.34558 0.34611 0.34892 0.35061 0.35335 Eigenvalues --- 0.35366 0.35412 0.35479 0.35511 0.35553 Eigenvalues --- 0.35585 0.35900 0.36057 0.36219 0.36596 Eigenvalues --- 0.37147 0.41140 0.42024 0.42338 0.42728 Eigenvalues --- 0.43547 0.44761 0.45051 0.45896 0.46168 Eigenvalues --- 0.46523 0.46625 0.47205 0.47446 0.47679 Eigenvalues --- 0.48353 0.49578 0.49779 0.50077 0.52620 Eigenvalues --- 0.53037 0.53849 0.55362 0.56388 0.60994 Eigenvalues --- 0.63246 0.66860 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.81599953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59489178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00596 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D10 -1.01196 0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 0.00000 0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D13 1.94646 0.00000 0.00000 -0.00000 -0.00000 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00000 -0.00000 -2.25698 D15 -0.18900 -0.00000 0.00000 -0.00000 -0.00000 -0.18900 D16 -0.02051 0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00000 0.00000 -2.99360 D19 0.15651 0.00000 0.00000 0.00000 0.00000 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93555 0.00000 0.00000 0.00000 0.00000 -0.93555 D31 1.22204 -0.00000 0.00000 0.00000 0.00000 1.22204 D32 -3.01103 0.00000 0.00000 0.00000 0.00000 -3.01103 D33 -3.00615 0.00000 0.00000 0.00000 0.00000 -3.00615 D34 -0.84856 -0.00000 0.00000 0.00000 0.00000 -0.84856 D35 1.20156 0.00000 0.00000 0.00000 0.00000 1.20156 D36 1.16988 0.00000 0.00000 0.00000 0.00000 1.16988 D37 -2.95571 -0.00000 0.00000 0.00000 0.00000 -2.95571 D38 -0.90559 0.00000 0.00000 0.00000 0.00000 -0.90559 D39 1.23685 0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07416 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 0.00000 0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87957 0.00000 0.00000 0.00001 0.00001 1.87958 D64 -1.25060 0.00000 0.00000 0.00000 0.00000 -1.25059 D65 -2.23747 0.00000 0.00000 0.00001 0.00001 -2.23746 D66 0.91555 0.00000 0.00000 0.00000 0.00000 0.91555 D67 -0.15484 0.00000 0.00000 0.00001 0.00001 -0.15483 D68 2.99818 0.00000 0.00000 0.00000 0.00000 2.99818 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D76 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96708 0.00000 0.00000 0.00003 0.00003 -2.96706 D90 0.17659 0.00000 0.00000 0.00003 0.00003 0.17661 D91 0.18921 0.00000 0.00000 0.00003 0.00003 0.18923 D92 -2.95031 0.00000 0.00000 0.00003 0.00003 -2.95028 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02266 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000018 0.000004 NO Predicted change in Energy=-3.081747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626971 2 9 0 -3.562397 -1.014977 1.752430 3 9 0 -6.953968 -0.905611 -1.479305 4 8 0 -0.769887 0.274406 -1.204647 5 7 0 -2.137334 1.986087 0.763327 6 7 0 1.555954 -1.069000 0.257765 7 7 0 -1.854308 2.696412 -0.350242 8 7 0 -3.725080 3.486008 0.631350 9 7 0 8.612465 0.930601 -1.744875 10 6 0 -1.497531 -0.216582 -0.102436 11 6 0 -0.873336 -1.583194 0.304562 12 6 0 -1.380399 0.793587 1.067034 13 6 0 -2.971692 -0.418615 -0.466268 14 6 0 -0.802357 -2.536718 -0.889490 15 6 0 0.488936 -1.406942 0.914059 16 6 0 -3.934269 -0.801749 0.468440 17 6 0 -3.417888 -0.209620 -1.772297 18 6 0 2.655410 -0.964873 1.078219 19 6 0 -5.274557 -0.972004 0.160042 20 6 0 -4.752580 -0.369379 -2.133827 21 6 0 -3.259331 2.458874 1.324961 22 6 0 2.411236 -1.234817 2.402464 23 6 0 -5.660632 -0.748168 -1.155012 24 6 0 3.942451 -0.572230 0.492006 25 6 0 -2.835230 3.584356 -0.383883 26 6 0 5.139130 -0.645891 1.221767 27 6 0 3.981896 -0.107998 -0.831998 28 6 0 6.341866 -0.258932 0.652599 29 6 0 5.179283 0.280124 -1.412945 30 6 0 6.366924 0.207656 -0.670661 31 6 0 7.604537 0.605937 -1.262774 32 1 0 -1.531699 -2.009323 1.068495 33 1 0 -0.329670 1.063315 1.196380 34 1 0 -1.763202 0.383656 2.000256 35 1 0 -0.133376 -2.135637 -1.652282 36 1 0 -1.793947 -2.674875 -1.328511 37 1 0 -0.424961 -3.511928 -0.571081 38 1 0 -0.984556 1.224233 -1.279166 39 1 0 -2.686342 0.080412 -2.518312 40 1 0 -5.988808 -1.266194 0.920330 41 1 0 -5.089221 -0.205191 -3.151707 42 1 0 -3.685179 2.035983 2.223783 43 1 0 3.094481 -1.210523 3.240058 44 1 0 -2.900055 4.327739 -1.166305 45 1 0 5.137008 -1.019555 2.240712 46 1 0 3.056222 -0.054241 -1.394909 47 1 0 7.263722 -0.320231 1.221944 48 1 0 5.202730 0.641046 -2.436247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998380 3.466341 6.049073 2.944942 0.000000 6 N 2.562184 5.332396 8.686937 3.058255 4.819702 7 N 5.870448 4.594911 6.344752 2.787847 1.350815 8 N 7.094325 4.641353 5.845246 4.734812 2.188177 9 N 9.345410 12.815759 15.676609 9.420774 11.088882 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593850 2.915782 6.358914 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112573 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637173 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558644 21 C 5.883542 3.513150 5.730096 4.167511 1.340834 22 C 1.712618 6.012916 10.143153 5.040689 5.809516 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622823 11.078319 5.079523 6.601695 25 C 7.016892 5.123131 6.190618 3.986861 2.087489 26 C 4.703081 8.725502 12.393799 6.453752 7.751413 27 C 4.966720 8.026097 10.984003 4.781688 6.661474 28 C 6.077430 9.993780 13.481187 7.369589 8.772069 29 C 6.285471 9.386898 12.191233 5.952819 7.821724 30 C 6.759672 10.293572 13.391768 7.157072 8.805768 31 C 8.184270 11.679864 14.638365 8.381186 10.045593 32 H 2.797564 2.362250 6.091836 3.311034 4.052558 33 H 3.242728 3.883171 7.410620 2.565365 2.075257 34 H 3.292186 2.292312 6.380721 3.357084 2.058581 35 H 4.400363 4.960456 6.932774 2.532554 5.180698 36 H 4.822494 3.921080 5.457001 3.124467 5.120378 37 H 3.893415 4.634325 7.088420 3.854440 5.911095 38 H 5.145714 4.566169 6.341149 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779757 3.089596 5.748984 4.832826 2.128672 43 H 2.449533 6.823877 11.105705 6.074023 6.612443 44 H 7.958829 6.123915 6.627227 4.579148 3.128667 45 H 4.435732 8.713098 12.650818 6.959615 8.008283 46 H 4.892904 7.391541 10.046684 3.844908 5.982804 47 H 6.781245 10.861350 14.483857 8.413133 9.690680 48 H 7.109328 9.854688 12.291997 6.109290 8.119295 6 7 8 9 10 6 N 0.000000 7 N 5.116433 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602850 10.705907 12.821528 0.000000 10 C 3.190632 2.945205 4.382875 10.306584 0.000000 11 C 2.483552 4.439156 5.825465 10.024958 1.556565 12 C 3.570198 2.419505 3.596732 10.381857 1.549781 13 C 4.631068 3.311405 4.125341 11.732345 1.531776 14 C 3.005332 5.364983 6.865020 10.069402 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295947 12.857696 2.570216 17 C 5.440477 3.593333 4.419226 12.084298 2.544848 18 C 1.375787 5.981895 7.792348 6.859241 4.381872 19 C 6.831899 5.041405 4.743088 14.145601 3.860762 20 C 6.782830 4.580418 4.854479 13.433751 3.839953 21 C 6.063973 2.199277 1.324018 12.357146 3.507059 22 C 2.314894 6.420811 7.942129 7.768185 4.752871 23 C 7.360569 5.196238 4.986552 14.383585 4.326882 24 C 2.448881 6.707892 8.676390 5.391769 5.483908 25 C 6.430235 1.323550 1.353589 11.829812 4.039280 26 C 3.734631 7.908880 9.797725 4.832220 6.781083 27 C 2.827774 6.492926 8.628775 4.832619 5.528850 28 C 4.870016 8.770235 10.740970 3.509771 7.875787 29 C 4.211880 7.512603 9.682176 3.509991 6.822317 30 C 5.063326 8.595652 10.690715 2.592111 7.896361 31 C 6.457772 9.729982 11.842413 1.163507 9.212523 32 H 3.327925 4.925529 5.933016 10.929880 2.141533 33 H 2.997222 2.717272 4.209218 9.414371 2.165401 34 H 4.020358 3.298785 3.917584 11.044439 2.202767 35 H 2.764024 5.292033 7.051114 9.268233 2.818814 36 H 4.039423 5.459980 6.747356 11.021172 2.763028 37 H 3.252523 6.374582 7.829926 10.138488 3.497047 38 H 3.751702 1.945939 4.034374 9.612800 1.929712 39 H 5.198541 3.498037 4.753676 11.357116 2.708862 40 H 7.576365 5.866062 5.271754 15.004213 4.724331 41 H 7.518578 5.170316 5.458695 13.820471 4.711520 42 H 6.401219 3.227051 2.154068 12.969355 3.907831 43 H 3.358744 7.255681 8.681542 7.738353 5.766000 44 H 7.142044 2.102564 2.149592 12.017213 4.873372 45 H 4.093711 8.330663 10.071085 5.636206 7.081823 46 H 2.451913 5.724572 7.913606 5.653692 4.736403 47 H 5.836858 9.731925 11.644313 3.490802 8.861393 48 H 4.845713 7.640532 9.859501 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665093 4.402279 5.860726 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401643 5.991365 5.400266 22 C 3.912923 4.502698 6.154000 4.781117 2.437255 23 C 5.074035 5.063091 2.795242 5.183846 6.521674 24 C 4.924326 5.525292 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135779 26 C 6.153823 6.678346 8.287734 6.582848 4.722095 27 C 5.200120 5.759635 6.970124 5.365730 4.115427 28 C 7.343972 7.804674 9.381882 7.655472 5.970182 29 C 6.561706 7.031599 8.235462 6.632392 5.500954 30 C 7.521939 7.961402 9.361823 7.679718 6.298334 31 C 8.895120 9.283981 10.655550 8.982844 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075417 35 H 2.163787 4.186897 3.522901 1.090986 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479276 41 H 5.623023 5.705322 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710861 6.238007 5.567077 43 H 4.949706 5.363119 7.152791 5.830721 3.498245 44 H 6.419515 4.448302 4.798236 7.183157 6.978520 45 H 6.339605 6.865974 8.569707 6.883023 4.849191 46 H 4.546133 5.144277 6.109901 4.615926 3.708381 47 H 8.285431 8.716961 10.374171 8.627432 6.868293 48 H 7.026938 7.458809 8.474955 6.967905 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091333 6.838646 4.145973 4.710840 22 C 6.647814 7.242813 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467750 9.231644 9.085136 25 C 4.601332 4.081842 7.278760 5.196786 4.729752 26 C 9.105952 9.076194 2.508231 10.472750 10.449038 27 C 8.052211 7.459979 2.478453 9.349470 8.834826 28 C 10.292109 10.056606 3.777494 11.648707 11.439541 29 C 9.368399 8.618604 3.758438 10.645417 9.979150 30 C 10.413022 9.855469 4.267171 11.730548 11.230191 31 C 11.752563 11.064293 5.695748 13.053175 12.426114 32 H 2.755112 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610846 5.446874 5.718831 34 H 2.909498 4.161985 4.710925 4.189728 5.156945 35 H 4.552308 3.809457 4.074758 5.574075 4.968763 36 H 3.364315 2.985232 5.339778 4.150929 3.836321 37 H 4.554220 4.615817 4.323930 5.523074 5.571901 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346042 4.591605 7.107778 3.979087 5.090567 43 H 7.566524 8.278675 2.219611 8.920997 9.547907 44 H 5.482121 4.606843 7.994549 5.956907 5.141096 45 H 9.245348 9.484011 2.740932 10.617539 10.833433 46 H 7.273088 6.486961 2.665758 8.524204 7.850013 47 H 11.233638 11.093894 4.655401 12.600035 12.476182 48 H 9.695546 8.687894 4.628097 10.914037 10.011025 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857930 2.536433 9.744887 0.000000 25 C 2.089669 7.649416 5.229560 7.998834 0.000000 26 C 8.954572 3.030229 11.058680 1.403573 9.168616 27 C 7.979766 3.768082 9.669152 1.403586 7.765790 28 C 10.001076 4.411828 12.147706 2.425106 10.003212 29 C 9.135277 4.951210 10.891634 2.425922 8.729796 30 C 10.085399 5.212705 12.075194 2.799659 9.806324 31 C 11.320485 6.617607 13.334539 4.228263 10.891839 32 H 4.797423 4.233918 4.856190 5.688927 5.924343 33 H 3.247619 3.774733 6.101612 4.628408 3.889821 34 H 2.645932 4.495237 5.140691 5.978546 4.132535 35 H 6.304372 4.871087 5.720394 4.863597 6.451912 36 H 5.961848 5.803232 4.323605 6.375080 6.415182 37 H 6.875980 4.698001 5.949084 5.370872 7.496778 38 H 3.671568 5.579671 5.076560 5.535316 3.129969 39 H 4.555891 7.206189 3.375134 7.309504 4.105554 40 H 4.635720 8.529856 2.164046 9.964685 5.930755 41 H 5.521440 9.389665 2.146654 9.745894 5.205957 42 H 1.080770 6.920717 4.803142 8.245153 3.149570 43 H 7.583073 1.081193 9.807264 2.945889 8.443061 44 H 3.134987 8.478677 5.778040 8.577854 1.081206 45 H 9.134362 2.739039 11.322262 2.164496 9.572934 46 H 7.321178 4.028624 8.747721 2.148060 6.997912 47 H 10.884331 5.077077 13.148078 3.409861 10.945926 48 H 9.437036 5.892744 11.026518 3.411012 8.802504 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810462 6.134056 8.076500 7.512416 8.386173 33 H 5.729730 4.906719 6.823007 6.145774 7.004453 34 H 7.021980 6.424137 8.241433 7.736845 8.559423 35 H 6.186988 4.660435 7.124834 5.841022 6.979148 36 H 7.660825 6.340011 8.715103 7.573974 8.679952 37 H 6.510574 5.574515 7.607189 6.818794 7.744349 38 H 6.873977 5.161439 7.720619 6.237160 7.446340 39 H 8.703661 6.880738 9.574882 7.945425 9.240759 40 H 11.149289 10.189554 12.374642 11.513538 12.544625 41 H 11.132864 9.363529 12.047630 10.425978 11.728994 42 H 9.277117 8.527513 10.405617 9.741022 10.619103 43 H 2.927951 4.310998 4.259809 5.312143 5.292810 44 H 9.750302 8.194436 10.476596 9.039897 10.153701 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319151 3.301868 0.000000 34 H 9.922263 2.578395 1.778530 0.000000 35 H 8.218470 3.061681 4.287972 4.726966 0.000000 36 H 9.954875 2.501473 4.742704 4.520646 1.775697 37 H 9.050309 2.484130 4.905696 4.855743 1.774315 38 H 8.611335 4.033207 2.565755 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489773 40 H 13.894238 4.521064 6.126064 4.663046 6.454483 41 H 12.859140 5.806976 6.570259 6.160509 5.525876 42 H 11.902050 4.726168 3.641576 2.544434 6.711304 43 H 6.626886 5.172553 4.590399 5.260760 5.933792 44 H 11.144845 6.857484 4.779710 5.184144 7.047406 45 H 4.583158 6.842907 5.942520 7.045546 6.646653 46 H 4.597876 5.562349 4.407718 5.911493 3.817327 47 H 2.673530 8.957455 7.718448 9.087716 8.140880 48 H 2.673378 8.041157 6.631873 8.262749 6.066185 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131070 4.670167 2.395805 0.000000 40 H 4.963722 6.182558 6.006875 4.954179 0.000000 41 H 4.503579 6.272915 4.732646 2.501317 4.303076 42 H 6.195783 7.015668 4.496994 5.225839 4.232029 43 H 6.849297 5.675185 6.556673 8.260947 9.374987 44 H 7.091290 8.242619 3.648784 4.462442 6.722093 45 H 7.969791 6.712198 7.409297 9.222963 11.206606 46 H 5.513281 4.975232 4.239786 5.852966 9.414974 47 H 9.700027 8.515733 8.756427 10.637377 13.289672 48 H 7.821502 7.238574 6.321507 7.909393 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432561 7.585275 0.000000 44 H 5.411259 4.166686 9.274850 0.000000 45 H 11.589527 9.336357 2.281902 10.236977 0.000000 46 H 8.334109 7.931611 4.777172 7.398057 4.298749 47 H 13.104856 11.244280 4.716775 11.428461 2.459645 48 H 10.351437 10.131962 6.331939 8.992196 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059620598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516971644 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001192 -0.000001702 -0.000001331 2 9 0.000000800 -0.000001161 0.000000978 3 9 -0.000000646 0.000000896 0.000002580 4 8 -0.000000486 0.000000733 0.000000575 5 7 0.000000374 -0.000000567 0.000002291 6 7 0.000000130 -0.000000165 -0.000001308 7 7 -0.000000125 0.000000218 0.000002544 8 7 0.000000327 -0.000000471 0.000003917 9 7 -0.000000788 0.000001151 -0.000003260 10 6 -0.000000050 0.000000042 0.000000552 11 6 0.000000135 -0.000000197 -0.000000615 12 6 0.000000525 -0.000000731 0.000001164 13 6 -0.000000205 0.000000272 0.000001107 14 6 -0.000000382 0.000000538 -0.000001239 15 6 0.000000464 -0.000000595 -0.000001125 16 6 0.000000212 -0.000000342 0.000001302 17 6 -0.000000791 0.000001108 0.000001417 18 6 0.000000495 -0.000000697 -0.000001805 19 6 0.000000110 -0.000000148 0.000001802 20 6 -0.000000958 0.000001329 0.000001931 21 6 0.000000528 -0.000000801 0.000003037 22 6 0.000001115 -0.000001534 -0.000001892 23 6 -0.000000511 0.000000695 0.000002086 24 6 0.000000203 -0.000000318 -0.000002101 25 6 -0.000000273 0.000000243 0.000003667 26 6 0.000000563 -0.000000762 -0.000002684 27 6 -0.000000374 0.000000535 -0.000001876 28 6 0.000000296 -0.000000421 -0.000002907 29 6 -0.000000708 0.000000900 -0.000002154 30 6 -0.000000298 0.000000454 -0.000002720 31 6 -0.000000474 0.000000857 -0.000003040 32 1 0.000000510 -0.000000708 -0.000000571 33 1 0.000000543 -0.000000783 0.000000861 34 1 0.000000899 -0.000001305 0.000001067 35 1 -0.000000717 0.000001045 -0.000001286 36 1 -0.000000568 0.000000827 -0.000000871 37 1 -0.000000230 0.000000356 -0.000002033 38 1 -0.000000595 0.000000814 0.000001248 39 1 -0.000001127 0.000001588 0.000001289 40 1 0.000000429 -0.000000640 0.000001917 41 1 -0.000001411 0.000001980 0.000002186 42 1 0.000001008 -0.000001461 0.000002999 43 1 0.000001474 -0.000002077 -0.000002132 44 1 -0.000000530 0.000000698 0.000004123 45 1 0.000001031 -0.000001395 -0.000002939 46 1 -0.000000596 0.000000881 -0.000001382 47 1 0.000000570 -0.000000744 -0.000003435 48 1 -0.000001092 0.000001566 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004123 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 102 out of a maximum of 270 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -6.73D-11 DEPred=-3.08D-12 R= 2.18D+01 Trust test= 2.18D+01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00146 0.00222 0.00346 0.00368 0.00639 Eigenvalues --- 0.00670 0.01014 0.01264 0.01481 0.01546 Eigenvalues --- 0.01831 0.01902 0.01924 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02203 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02293 0.02453 Eigenvalues --- 0.02510 0.02515 0.02799 0.03561 0.04041 Eigenvalues --- 0.04906 0.05092 0.05411 0.05633 0.05665 Eigenvalues --- 0.05683 0.05926 0.06316 0.06694 0.06932 Eigenvalues --- 0.07840 0.08505 0.08581 0.09219 0.12551 Eigenvalues --- 0.14211 0.14680 0.15532 0.15979 0.15999 Eigenvalues --- 0.16000 0.16008 0.16010 0.16012 0.16030 Eigenvalues --- 0.16056 0.16104 0.16167 0.16369 0.17208 Eigenvalues --- 0.17830 0.20325 0.21163 0.21753 0.22014 Eigenvalues --- 0.22554 0.22851 0.23172 0.23964 0.24209 Eigenvalues --- 0.24509 0.24738 0.24946 0.25011 0.25233 Eigenvalues --- 0.25453 0.25738 0.25955 0.26621 0.27450 Eigenvalues --- 0.28213 0.28708 0.30947 0.31922 0.32340 Eigenvalues --- 0.32936 0.33746 0.34280 0.34452 0.34466 Eigenvalues --- 0.34558 0.34652 0.34885 0.35166 0.35336 Eigenvalues --- 0.35367 0.35420 0.35480 0.35517 0.35554 Eigenvalues --- 0.35617 0.35901 0.36063 0.36212 0.36618 Eigenvalues --- 0.37218 0.41359 0.42171 0.42351 0.42726 Eigenvalues --- 0.43557 0.44847 0.45072 0.45899 0.46187 Eigenvalues --- 0.46593 0.46812 0.47287 0.47464 0.47730 Eigenvalues --- 0.48503 0.49617 0.49806 0.50182 0.52586 Eigenvalues --- 0.53080 0.53879 0.55561 0.56393 0.61040 Eigenvalues --- 0.63234 0.66909 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.68433909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45620513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005545 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 -0.00000 0.00000 0.00001 0.00001 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34183 D8 3.00596 0.00000 0.00000 -0.00000 -0.00000 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00001 0.00001 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.853088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634584 2.626971 2 9 0 -3.562402 -1.015005 1.752416 3 9 0 -6.953956 -0.905616 -1.479338 4 8 0 -0.769884 0.274441 -1.204624 5 7 0 -2.137359 1.986084 0.763363 6 7 0 1.555961 -1.068995 0.257761 7 7 0 -1.854333 2.696427 -0.350194 8 7 0 -3.725125 3.485985 0.631392 9 7 0 8.612487 0.930528 -1.744903 10 6 0 -1.497533 -0.216568 -0.102426 11 6 0 -0.873330 -1.583181 0.304556 12 6 0 -1.380416 0.793586 1.067058 13 6 0 -2.971689 -0.418605 -0.466270 14 6 0 -0.802346 -2.536690 -0.889508 15 6 0 0.488941 -1.406928 0.914054 16 6 0 -3.934270 -0.801761 0.468426 17 6 0 -3.417879 -0.209594 -1.772299 18 6 0 2.655415 -0.964860 1.078216 19 6 0 -5.274555 -0.972021 0.160018 20 6 0 -4.752569 -0.369357 -2.133839 21 6 0 -3.259368 2.458848 1.324993 22 6 0 2.411236 -1.234790 2.402463 23 6 0 -5.660623 -0.748169 -1.155035 24 6 0 3.942459 -0.572231 0.492000 25 6 0 -2.835266 3.584358 -0.383832 26 6 0 5.139126 -0.645812 1.221790 27 6 0 3.981921 -0.108094 -0.832036 28 6 0 6.341865 -0.258871 0.652616 29 6 0 5.179311 0.280009 -1.412990 30 6 0 6.366940 0.207619 -0.670678 31 6 0 7.604556 0.605880 -1.262798 32 1 0 -1.531691 -2.009323 1.068483 33 1 0 -0.329689 1.063322 1.196412 34 1 0 -1.763219 0.383640 2.000274 35 1 0 -0.133371 -2.135596 -1.652297 36 1 0 -1.793936 -2.674850 -1.328528 37 1 0 -0.424941 -3.511901 -0.571111 38 1 0 -0.984562 1.224267 -1.279134 39 1 0 -2.686332 0.080455 -2.518305 40 1 0 -5.988808 -1.266228 0.920297 41 1 0 -5.089205 -0.205156 -3.151718 42 1 0 -3.685218 2.035938 2.223806 43 1 0 3.094479 -1.210494 3.240059 44 1 0 -2.900094 4.327752 -1.166245 45 1 0 5.136993 -1.019394 2.240765 46 1 0 3.056256 -0.054397 -1.394969 47 1 0 7.263711 -0.320106 1.221984 48 1 0 5.202769 0.640855 -2.436318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546375 4.266721 6.301646 0.000000 5 N 4.998356 3.466339 6.049070 2.944942 0.000000 6 N 2.562184 5.332406 8.686938 3.058259 4.819726 7 N 5.870422 4.594910 6.344749 2.787848 1.350815 8 N 7.094302 4.641345 5.845228 4.734809 2.188177 9 N 9.345413 12.815782 15.676611 9.420788 11.088950 10 C 3.816016 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593827 2.915781 6.358913 2.408901 1.444730 13 C 4.998074 2.372172 4.137866 2.423515 2.826772 14 C 3.952709 4.112566 6.391448 2.828924 4.996973 15 C 1.749286 4.155699 7.834306 2.983361 4.293331 16 C 5.234479 1.353656 3.594869 3.737732 3.329858 17 C 6.232846 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254464 9.944074 4.298826 5.637188 19 C 6.553964 2.338598 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140011 4.558641 21 C 5.883520 3.513142 5.730085 4.167508 1.340835 22 C 1.712617 6.012921 10.143153 5.040673 5.809509 23 C 7.505220 3.595414 1.342636 4.996751 4.854872 24 C 3.975863 7.622837 11.078320 5.079524 6.601727 25 C 7.016866 5.123126 6.190607 3.986860 2.087489 26 C 4.703081 8.725507 12.393798 6.453740 7.751404 27 C 4.966723 8.026126 10.984009 4.781716 6.661567 28 C 6.077430 9.993788 13.481185 7.369582 8.772077 29 C 6.285474 9.386928 12.191238 5.952846 7.821820 30 C 6.759675 10.293592 13.391769 7.157082 8.805823 31 C 8.184273 11.679886 14.638367 8.381198 10.045656 32 H 2.797567 2.362249 6.091841 3.311034 4.052556 33 H 3.242699 3.883171 7.410619 2.565362 2.075257 34 H 3.292166 2.292314 6.380724 3.357084 2.058581 35 H 4.400374 4.960449 6.932759 2.532556 5.180698 36 H 4.822502 3.921068 5.456990 3.124476 5.120377 37 H 3.893435 4.634321 7.088415 3.854441 5.911095 38 H 5.145693 4.566168 6.341148 0.976631 2.465989 39 H 6.426530 4.495174 4.501600 2.331558 3.834337 40 H 6.972102 2.577397 2.611475 5.841756 5.043394 41 H 8.346438 5.199761 2.600923 4.762113 5.370549 42 H 5.779738 3.089587 5.748971 4.832823 2.128672 43 H 2.449531 6.823882 11.105706 6.074006 6.612433 44 H 7.958803 6.123910 6.627214 4.579147 3.128667 45 H 4.435732 8.713093 12.650817 6.959592 8.008234 46 H 4.892908 7.391579 10.046693 3.844960 5.982943 47 H 6.781244 10.861352 14.483854 8.413119 9.690664 48 H 7.109332 9.854725 12.292004 6.109331 8.119427 6 7 8 9 10 6 N 0.000000 7 N 5.116456 0.000000 8 N 6.984076 2.255388 0.000000 9 N 7.602850 10.705977 12.821615 0.000000 10 C 3.190642 2.945205 4.382870 10.306604 0.000000 11 C 2.483552 4.439157 5.825462 10.024956 1.556566 12 C 3.570221 2.419505 3.596731 10.381907 1.549781 13 C 4.631074 3.311403 4.125331 11.732358 1.531776 14 C 3.005323 5.364984 6.865012 10.069379 2.546714 15 C 1.297479 4.891501 6.463656 8.861476 2.529085 16 C 5.500766 4.151337 4.295936 12.857712 2.570215 17 C 5.440478 3.593330 4.419211 12.084302 2.544848 18 C 1.375787 5.981906 7.792366 6.859242 4.381876 19 C 6.831903 5.041403 4.743073 14.145613 3.860761 20 C 6.782830 4.580414 4.854462 13.433752 3.839953 21 C 6.063997 2.199277 1.324018 12.357224 3.507055 22 C 2.314893 6.420799 7.942124 7.768190 4.752865 23 C 7.360571 5.196235 4.986535 14.383590 4.326882 24 C 2.448881 6.707921 8.676427 5.391770 5.483918 25 C 6.430258 1.323549 1.353590 11.829894 4.039277 26 C 3.734636 7.908866 9.797717 4.832220 6.781080 27 C 2.827768 6.493024 8.628880 4.832619 5.528880 28 C 4.870019 8.770238 10.740981 3.509771 7.875788 29 C 4.211875 7.512707 9.682291 3.509992 6.822347 30 C 5.063325 8.595708 10.690783 2.592111 7.896378 31 C 6.457771 9.730047 11.842492 1.163507 9.212541 32 H 3.327924 4.925528 5.933010 10.929877 2.141534 33 H 2.997252 2.717271 4.209219 9.414430 2.165401 34 H 4.020380 3.298785 3.917583 11.044488 2.202768 35 H 2.764019 5.292034 7.051106 9.268210 2.818813 36 H 4.039417 5.459982 6.747345 11.021151 2.763030 37 H 3.252506 6.374583 7.829919 10.138446 3.497048 38 H 3.751714 1.945941 4.034372 9.612834 1.929712 39 H 5.198541 3.498034 4.753663 11.357117 2.708863 40 H 7.576371 5.866060 5.271741 15.004228 4.724330 41 H 7.518577 5.170312 5.458678 13.820466 4.711520 42 H 6.401242 3.227051 2.154068 12.969431 3.907826 43 H 3.358744 7.255666 8.681535 7.738362 5.765993 44 H 7.142065 2.102564 2.149592 12.017300 4.873369 45 H 4.093722 8.330608 10.071031 5.636204 7.081809 46 H 2.451900 5.724725 7.913758 5.653692 4.736451 47 H 5.836863 9.731903 11.644296 3.490803 8.861387 48 H 4.845706 7.640679 9.859660 3.491152 7.146767 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486602 17 C 3.560169 3.635874 1.395881 3.610501 4.890127 18 C 3.665094 4.402294 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828859 20 C 4.740003 4.792660 2.440234 4.674393 6.151392 21 C 4.803381 2.523903 3.401635 5.991359 5.400270 22 C 3.912923 4.502693 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183838 6.521674 24 C 4.924325 5.525318 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006136 6.469599 6.135780 26 C 6.153829 6.678341 8.287732 6.582863 4.722099 27 C 5.200114 5.759709 6.970143 5.365686 4.115424 28 C 7.343976 7.804681 9.381882 7.655479 5.970185 29 C 6.561700 7.031673 8.235481 6.632349 5.500951 30 C 7.521938 7.961445 9.361834 7.679699 6.298334 31 C 8.895119 9.284028 10.655562 8.982822 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861440 4.219295 3.075424 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703415 3.785474 3.728870 39 H 3.744758 3.881856 2.131042 3.612732 4.906706 40 H 5.162142 5.049916 3.426957 5.638161 6.479280 41 H 5.623023 5.705321 3.426524 5.378737 7.006459 42 H 4.968728 2.862449 3.710851 6.237997 5.567080 43 H 4.949705 5.363110 7.152787 5.830726 3.498245 44 H 6.419513 4.448302 4.798229 7.183154 6.978521 45 H 6.339617 6.865938 8.569698 6.883062 4.849200 46 H 4.546121 5.144387 6.109931 4.615851 3.708374 47 H 8.285437 8.716951 10.374166 8.627451 6.868297 48 H 7.026928 7.458908 8.474982 6.967842 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438134 4.091323 6.838665 4.145962 4.710829 22 C 6.647816 7.242807 1.373359 8.010555 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085136 25 C 4.601325 4.081832 7.278774 5.196777 4.729740 26 C 9.105953 9.076188 2.508231 10.472751 10.449033 27 C 8.052232 7.459989 2.478453 9.349486 8.834832 28 C 10.292113 10.056602 3.777495 11.648710 11.439536 29 C 9.368421 8.618614 3.758438 10.645433 9.979155 30 C 10.413036 9.855471 4.267172 11.730558 11.230192 31 C 11.752578 11.064297 5.695750 13.053186 12.426115 32 H 2.755115 3.855746 4.315420 3.988776 4.828914 33 H 4.123287 4.468835 3.610864 5.446874 5.718829 34 H 2.909501 4.161987 4.710941 4.189730 5.156947 35 H 4.552298 3.809446 4.074758 5.574062 4.968749 36 H 3.364303 2.985233 5.339776 4.150916 3.836317 37 H 4.554216 4.615817 4.323922 5.523069 5.571899 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346030 4.591594 7.107798 3.979074 5.090555 43 H 7.566526 8.278668 2.219612 8.921000 9.547902 44 H 5.482113 4.606833 7.994562 5.956898 5.141083 45 H 9.245343 9.484003 2.740935 10.617537 10.833427 46 H 7.273118 6.486979 2.665757 8.524226 7.850024 47 H 11.233637 11.093886 4.655401 12.600034 12.476175 48 H 9.695574 8.687909 4.628098 10.914058 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711849 8.834450 0.000000 24 C 7.857966 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229549 7.998867 0.000000 26 C 8.954567 3.030226 11.058678 1.403573 9.168603 27 C 7.979864 3.768087 9.669161 1.403586 7.765895 28 C 10.001088 4.411828 12.147705 2.425106 10.003218 29 C 9.135382 4.951216 10.891642 2.425923 8.729911 30 C 10.085462 5.212709 12.075198 2.799660 9.806387 31 C 11.320557 6.617611 13.334543 4.228264 10.891914 32 H 4.797418 4.233920 4.856195 5.688926 5.924339 33 H 3.247621 3.774725 6.101612 4.628442 3.889821 34 H 2.645932 4.495236 5.140694 5.978573 4.132535 35 H 6.304366 4.871094 5.720380 4.863590 6.451908 36 H 5.961839 5.803235 4.323595 6.375073 6.415178 37 H 6.875975 4.698009 5.949080 5.370853 7.496775 38 H 3.671568 5.579657 5.076559 5.535328 3.129968 39 H 4.555882 7.206181 3.375134 7.309502 4.105544 40 H 4.635710 8.529862 2.164046 9.964694 5.930747 41 H 5.521428 9.389659 2.146654 9.745891 5.205944 42 H 1.080770 6.920718 4.803128 8.245190 3.149571 43 H 7.583068 1.081193 9.807263 2.945892 8.443048 44 H 3.134987 8.478666 5.778029 8.577886 1.081206 45 H 9.134314 2.739032 11.322259 2.164496 9.572876 46 H 7.321318 4.028631 8.747735 2.148060 6.998069 47 H 10.884319 5.077075 13.148075 3.409862 10.945904 48 H 9.437178 5.892751 11.026531 3.411013 8.802666 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729723 4.906812 6.823015 6.145864 7.004505 34 H 7.021978 6.424205 8.241443 7.736913 8.559465 35 H 6.187007 4.660388 7.124843 5.840976 6.979131 36 H 7.660839 6.339973 8.715110 7.573935 8.679936 37 H 6.510592 5.574444 7.607193 6.818723 7.744314 38 H 6.873963 5.161495 7.720614 6.237217 7.446366 39 H 8.703653 6.880745 9.574875 7.945432 9.240759 40 H 11.149293 10.189572 12.374648 11.513555 12.544637 41 H 11.132857 9.363529 12.047622 10.425977 11.728989 42 H 9.277115 8.527606 10.405632 9.741122 10.619165 43 H 2.927945 4.311010 4.259808 5.312155 5.292817 44 H 9.750287 8.194544 10.476600 9.040016 10.153767 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319207 3.301866 0.000000 34 H 9.922309 2.578393 1.778530 0.000000 35 H 8.218449 3.061681 4.287979 4.726968 0.000000 36 H 9.954856 2.501472 4.742708 4.520645 1.775697 37 H 9.050270 2.484131 4.905699 4.855744 1.774315 38 H 8.611366 4.033208 2.565754 3.473828 3.486037 39 H 10.380499 4.308761 4.507652 4.621863 3.489766 40 H 13.894252 4.521067 6.126065 4.663048 6.454470 41 H 12.859136 5.806981 6.570257 6.160511 5.525862 42 H 11.902120 4.726160 3.641579 2.544433 6.711295 43 H 6.626895 5.172554 4.590388 5.260756 5.933799 44 H 11.144923 6.857481 4.779710 5.184143 7.047401 45 H 4.583157 6.842920 5.942474 7.045514 6.646696 46 H 4.597876 5.562337 4.407854 5.911589 3.817240 47 H 2.673530 8.957461 7.718436 9.087709 8.140903 48 H 2.673378 8.041146 6.631991 8.262838 6.066116 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131078 4.670169 2.395803 0.000000 40 H 4.963707 6.182553 6.006874 4.954179 0.000000 41 H 4.503578 6.272914 4.732644 2.501316 4.303077 42 H 6.195769 7.015660 4.496992 5.225830 4.232016 43 H 6.849301 5.675193 6.556657 8.260938 9.374993 44 H 7.091287 8.242616 3.648783 4.462431 6.722084 45 H 7.969828 6.712255 7.409261 9.222952 11.206606 46 H 5.513216 4.975119 4.239884 5.852981 9.414997 47 H 9.700046 8.515757 8.756408 10.637367 13.289673 48 H 7.821444 7.238474 6.321591 7.909406 11.838718 41 42 43 44 45 41 H 0.000000 42 H 5.990822 0.000000 43 H 10.432555 7.585274 0.000000 44 H 5.411245 4.166686 9.274836 0.000000 45 H 11.589521 9.336314 2.281880 10.236916 0.000000 46 H 8.334113 7.931740 4.777186 7.398219 4.298749 47 H 13.104847 11.244271 4.716770 11.428436 2.459643 48 H 10.351438 10.132094 6.331954 8.992368 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055429689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512780458 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001710 -0.000001653 2 9 0.000000714 -0.000001155 0.000000881 3 9 -0.000000700 0.000000873 0.000002598 4 8 -0.000000596 0.000000741 0.000000319 5 7 0.000000571 -0.000000527 0.000001876 6 7 0.000000263 -0.000000071 -0.000001393 7 7 -0.000000453 0.000000083 0.000002971 8 7 0.000000089 0.000000061 0.000003725 9 7 -0.000000789 0.000001176 -0.000003266 10 6 0.000000159 -0.000000057 0.000000794 11 6 0.000000211 -0.000000047 -0.000000530 12 6 0.000000491 -0.000000414 0.000001231 13 6 -0.000000145 0.000000287 0.000000800 14 6 -0.000000363 0.000000410 -0.000001259 15 6 0.000000264 -0.000000696 -0.000000731 16 6 0.000000147 -0.000000438 0.000001669 17 6 -0.000000874 0.000001090 0.000001358 18 6 0.000000444 -0.000000782 -0.000001761 19 6 0.000000103 -0.000000146 0.000001815 20 6 -0.000001042 0.000001290 0.000002018 21 6 0.000001017 -0.000001321 0.000003178 22 6 0.000001164 -0.000001517 -0.000001807 23 6 -0.000000343 0.000000805 0.000001894 24 6 0.000000283 -0.000000276 -0.000002133 25 6 -0.000000121 0.000000101 0.000003606 26 6 0.000000685 -0.000000779 -0.000002731 27 6 -0.000000383 0.000000618 -0.000001944 28 6 0.000000219 -0.000000494 -0.000002854 29 6 -0.000000682 0.000000914 -0.000002049 30 6 -0.000000320 0.000000485 -0.000002779 31 6 -0.000000541 0.000000823 -0.000003012 32 1 0.000000521 -0.000000689 -0.000000586 33 1 0.000000467 -0.000000792 0.000000893 34 1 0.000000872 -0.000001389 0.000001027 35 1 -0.000000694 0.000001084 -0.000001301 36 1 -0.000000589 0.000000838 -0.000000880 37 1 -0.000000245 0.000000373 -0.000002024 38 1 -0.000000550 0.000000779 0.000001297 39 1 -0.000001074 0.000001566 0.000001343 40 1 0.000000427 -0.000000641 0.000001941 41 1 -0.000001409 0.000001970 0.000002207 42 1 0.000000867 -0.000001416 0.000003080 43 1 0.000001521 -0.000002050 -0.000002185 44 1 -0.000000564 0.000000759 0.000004079 45 1 0.000001002 -0.000001473 -0.000002942 46 1 -0.000000599 0.000000920 -0.000001378 47 1 0.000000585 -0.000000778 -0.000003461 48 1 -0.000001101 0.000001612 -0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004079 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000077 Search for a local minimum. Step number 103 out of a maximum of 270 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= -1.55D-11 DEPred=-1.85D-11 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00159 0.00278 0.00324 0.00393 0.00635 Eigenvalues --- 0.00673 0.01013 0.01238 0.01493 0.01546 Eigenvalues --- 0.01830 0.01899 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02173 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02294 0.02450 Eigenvalues --- 0.02510 0.02516 0.02796 0.03580 0.04029 Eigenvalues --- 0.04904 0.05067 0.05396 0.05628 0.05665 Eigenvalues --- 0.05683 0.05934 0.06314 0.06684 0.06934 Eigenvalues --- 0.07852 0.08484 0.08583 0.09205 0.12504 Eigenvalues --- 0.13974 0.14642 0.15460 0.15976 0.15994 Eigenvalues --- 0.16000 0.16004 0.16010 0.16012 0.16027 Eigenvalues --- 0.16047 0.16098 0.16165 0.16365 0.17209 Eigenvalues --- 0.17813 0.20271 0.21195 0.21785 0.21976 Eigenvalues --- 0.22518 0.22832 0.23105 0.23921 0.24202 Eigenvalues --- 0.24485 0.24762 0.24948 0.25015 0.25232 Eigenvalues --- 0.25456 0.25720 0.25932 0.26580 0.27435 Eigenvalues --- 0.28226 0.28730 0.30965 0.31929 0.32222 Eigenvalues --- 0.32906 0.33770 0.34273 0.34442 0.34454 Eigenvalues --- 0.34561 0.34627 0.34896 0.35101 0.35333 Eigenvalues --- 0.35365 0.35412 0.35477 0.35501 0.35553 Eigenvalues --- 0.35583 0.35900 0.36052 0.36185 0.36647 Eigenvalues --- 0.37150 0.41280 0.42186 0.42343 0.42539 Eigenvalues --- 0.43554 0.44698 0.45050 0.45880 0.46059 Eigenvalues --- 0.46492 0.46601 0.47200 0.47446 0.47685 Eigenvalues --- 0.48339 0.49424 0.49786 0.50045 0.52710 Eigenvalues --- 0.52957 0.53824 0.55412 0.56406 0.61051 Eigenvalues --- 0.63244 0.66916 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.78656133D-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: 0.35896 0.64104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003947 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.969986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626969 2 9 0 -3.562398 -1.014986 1.752426 3 9 0 -6.953967 -0.905608 -1.479311 4 8 0 -0.769887 0.274412 -1.204643 5 7 0 -2.137337 1.986086 0.763335 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854312 2.696414 -0.350232 8 7 0 -3.725084 3.486007 0.631364 9 7 0 8.612468 0.930591 -1.744880 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380402 0.793585 1.067039 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802355 -2.536713 -0.889497 15 6 0 0.488936 -1.406942 0.914056 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655410 -0.964872 1.078218 19 6 0 -5.274557 -0.972007 0.160037 20 6 0 -4.752579 -0.369371 -2.133829 21 6 0 -3.259334 2.458871 1.324972 22 6 0 2.411235 -1.234817 2.402463 23 6 0 -5.660631 -0.748165 -1.155017 24 6 0 3.942451 -0.572230 0.492004 25 6 0 -2.835234 3.584357 -0.383869 26 6 0 5.139126 -0.645862 1.221776 27 6 0 3.981902 -0.108030 -0.832010 28 6 0 6.341862 -0.258906 0.652607 29 6 0 5.179290 0.280089 -1.412958 30 6 0 6.366926 0.207651 -0.670664 31 6 0 7.604539 0.605928 -1.262778 32 1 0 -1.531698 -2.009325 1.068490 33 1 0 -0.329673 1.063313 1.196388 34 1 0 -1.763206 0.383650 2.000259 35 1 0 -0.133375 -2.135629 -1.652287 36 1 0 -1.793945 -2.674870 -1.328518 37 1 0 -0.424958 -3.511924 -0.571090 38 1 0 -0.984558 1.224239 -1.279160 39 1 0 -2.686341 0.080423 -2.518310 40 1 0 -5.988809 -1.266201 0.920323 41 1 0 -5.089220 -0.205179 -3.151709 42 1 0 -3.685181 2.035977 2.223793 43 1 0 3.094480 -1.210525 3.240057 44 1 0 -2.900059 4.327743 -1.166289 45 1 0 5.137001 -1.019498 2.240731 46 1 0 3.056231 -0.054295 -1.394929 47 1 0 7.263715 -0.320180 1.221961 48 1 0 5.202740 0.640986 -2.436269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301646 0.000000 5 N 4.998377 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819705 7 N 5.870444 4.594912 6.344750 2.787847 1.350814 8 N 7.094322 4.641356 5.845248 4.734813 2.188177 9 N 9.345411 12.815763 15.676608 9.420775 11.088892 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883538 3.513153 5.730099 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078319 5.079522 6.601699 25 C 7.016888 5.123133 6.190617 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453747 7.751402 27 C 4.966721 8.026104 10.984005 4.781696 6.661496 28 C 6.077430 9.993779 13.481186 7.369585 8.772062 29 C 6.285472 9.386905 12.191235 5.952825 7.821746 30 C 6.759673 10.293574 13.391768 7.157073 8.805775 31 C 8.184271 11.679867 14.638365 8.381187 10.045602 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242723 3.883171 7.410620 2.565366 2.075257 34 H 3.292184 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532555 5.180698 36 H 4.822495 3.921078 5.457000 3.124468 5.120378 37 H 3.893418 4.634323 7.088420 3.854440 5.911095 38 H 5.145712 4.566170 6.341148 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779754 3.089602 5.748988 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612441 44 H 7.958825 6.123917 6.627225 4.579149 3.128667 45 H 4.435732 8.713093 12.650817 6.959607 8.008260 46 H 4.892906 7.391551 10.046687 3.844924 5.982843 47 H 6.781245 10.861347 14.483855 8.413127 9.690664 48 H 7.109329 9.854697 12.291999 6.109300 8.119328 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705917 12.821539 0.000000 10 C 3.190633 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381865 1.549781 13 C 4.631069 3.311404 4.125344 11.732346 1.531776 14 C 3.005330 5.364983 6.865022 10.069398 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500760 4.151338 4.295950 12.857698 2.570216 17 C 5.440477 3.593331 4.419227 12.084298 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381873 19 C 6.831899 5.041404 4.743091 14.145602 3.860762 20 C 6.782830 4.580415 4.854481 13.433751 3.839953 21 C 6.063976 2.199276 1.324018 12.357156 3.507061 22 C 2.314894 6.420809 7.942127 7.768187 4.752870 23 C 7.360570 5.196236 4.986554 14.383585 4.326882 24 C 2.448881 6.707896 8.676394 5.391769 5.483909 25 C 6.430238 1.323550 1.353589 11.829823 4.039280 26 C 3.734633 7.908868 9.797711 4.832220 6.781080 27 C 2.827772 6.492951 8.628800 4.832619 5.528857 28 C 4.870017 8.770227 10.740960 3.509772 7.875784 29 C 4.211878 7.512628 9.682202 3.509991 6.822324 30 C 5.063325 8.595660 10.690723 2.592111 7.896363 31 C 6.457771 9.729992 11.842423 1.163507 9.212525 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414380 2.165401 34 H 4.020361 3.298785 3.917583 11.044447 2.202767 35 H 2.764023 5.292033 7.051116 9.268228 2.818814 36 H 4.039422 5.459979 6.747358 11.021167 2.763028 37 H 3.252521 6.374581 7.829928 10.138481 3.497047 38 H 3.751704 1.945939 4.034375 9.612805 1.929712 39 H 5.198541 3.498034 4.753676 11.357115 2.708862 40 H 7.576366 5.866062 5.271758 15.004215 4.724331 41 H 7.518579 5.170313 5.458696 13.820470 4.711520 42 H 6.401223 3.227051 2.154068 12.969364 3.907833 43 H 3.358744 7.255679 8.681540 7.738356 5.765999 44 H 7.142046 2.102564 2.149592 12.017225 4.873372 45 H 4.093715 8.330639 10.071056 5.636206 7.081817 46 H 2.451908 5.724616 7.913649 5.653692 4.736416 47 H 5.836860 9.731909 11.644293 3.490803 8.861388 48 H 4.845710 7.640571 9.859541 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135779 26 C 6.153825 6.678338 8.287732 6.582856 4.722097 27 C 5.200118 5.759653 6.970129 5.365717 4.115426 28 C 7.343973 7.804669 9.381880 7.655477 5.970183 29 C 6.561704 7.031616 8.235466 6.632380 5.500953 30 C 7.521939 7.961409 9.361825 7.679714 6.298334 31 C 8.895120 9.283988 10.655551 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238009 5.567078 43 H 4.949706 5.363118 7.152790 5.830721 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339610 6.865957 8.569703 6.883038 4.849194 46 H 4.546128 5.144308 6.109909 4.615902 3.708378 47 H 8.285433 8.716951 10.374167 8.627441 6.868295 48 H 7.026934 7.458835 8.474962 6.967886 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838647 4.145976 4.710842 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081841 7.278761 5.196786 4.729750 26 C 9.105950 9.076192 2.508231 10.472749 10.449036 27 C 8.052216 7.459982 2.478453 9.349473 8.834828 28 C 10.292108 10.056605 3.777494 11.648706 11.439539 29 C 9.368404 8.618606 3.758438 10.645421 9.979152 30 C 10.413024 9.855469 4.267171 11.730550 11.230191 31 C 11.752565 11.064294 5.695749 13.053176 12.426114 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574073 4.968762 36 H 3.364313 2.985234 5.339778 4.150928 3.836322 37 H 4.554219 4.615818 4.323929 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107780 3.979092 5.090570 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482121 4.606842 7.994550 5.956907 5.141094 45 H 9.245344 9.484009 2.740933 10.617537 10.833431 46 H 7.273096 6.486967 2.665758 8.524210 7.850017 47 H 11.233635 11.093891 4.655401 12.600033 12.476180 48 H 9.695553 8.687898 4.628097 10.914042 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857933 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229559 7.998837 0.000000 26 C 8.954560 3.030228 11.058678 1.403573 9.168603 27 C 7.979790 3.768084 9.669155 1.403586 7.765816 28 C 10.001067 4.411828 12.147705 2.425106 10.003202 29 C 9.135300 4.951212 10.891636 2.425923 8.729823 30 C 10.085407 5.212707 12.075194 2.799659 9.806332 31 C 11.320494 6.617608 13.334539 4.228263 10.891850 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628413 3.889822 34 H 2.645932 4.495237 5.140690 5.978550 4.132535 35 H 6.304373 4.871088 5.720393 4.863596 6.451913 36 H 5.961850 5.803232 4.323604 6.375079 6.415183 37 H 6.875982 4.698003 5.949084 5.370869 7.496779 38 H 3.671569 5.579669 5.076559 5.535318 3.129969 39 H 4.555892 7.206188 3.375134 7.309503 4.105553 40 H 4.635723 8.529857 2.164046 9.964687 5.930756 41 H 5.521441 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920715 4.803146 8.245157 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778039 8.577857 1.081206 45 H 9.134336 2.739036 11.322260 2.164496 9.572907 46 H 7.321217 4.028627 8.747726 2.148060 6.997957 47 H 10.884314 5.077076 13.148076 3.409861 10.945907 48 H 9.437072 5.892746 11.026522 3.411013 8.802545 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729720 4.906742 6.823001 6.145795 7.004461 34 H 7.021974 6.424155 8.241430 7.736861 8.559431 35 H 6.186995 4.660420 7.124839 5.841008 6.979144 36 H 7.660832 6.339999 8.715107 7.573963 8.679949 37 H 6.510585 5.574495 7.607196 6.818776 7.744343 38 H 6.873970 5.161454 7.720614 6.237174 7.446344 39 H 8.703659 6.880740 9.574880 7.945428 9.240759 40 H 11.149288 10.189558 12.374642 11.513541 12.544627 41 H 11.132862 9.363530 12.047628 10.425978 11.728993 42 H 9.277106 8.527535 10.405609 9.741044 10.619111 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750288 8.194463 10.476586 9.039925 10.153710 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301867 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050302 2.484130 4.905696 4.855743 1.774315 38 H 8.611339 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489774 40 H 13.894240 4.521064 6.126064 4.663045 6.454482 41 H 12.859139 5.806977 6.570258 6.160508 5.525876 42 H 11.902059 4.726170 3.641575 2.544433 6.711306 43 H 6.626889 5.172553 4.590397 5.260761 5.933793 44 H 11.144856 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842912 5.942498 7.045531 6.646668 46 H 4.597876 5.562344 4.407757 5.911520 3.817299 47 H 2.673530 8.957457 7.718435 9.087707 8.140890 48 H 2.673378 8.041153 6.631904 8.262772 6.066164 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963720 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195786 7.015670 4.496995 5.225841 4.232035 43 H 6.849297 5.675185 6.556672 8.260946 9.374988 44 H 7.091290 8.242619 3.648784 4.462440 6.722093 45 H 7.969805 6.712222 7.409283 9.222959 11.206604 46 H 5.513259 4.975197 4.239815 5.852971 9.414980 47 H 9.700036 8.515747 8.756417 10.637374 13.289669 48 H 7.821484 7.238546 6.321530 7.909397 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585273 0.000000 44 H 5.411256 4.166685 9.274848 0.000000 45 H 11.589526 9.336332 2.281892 10.236949 0.000000 46 H 8.334111 7.931647 4.777178 7.398104 4.298749 47 H 13.104854 11.244263 4.716772 11.428440 2.459644 48 H 10.351438 10.131994 6.331945 8.992240 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057602500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514953725 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3064 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2810 2470. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001228 -0.000001690 -0.000001315 2 9 0.000000806 -0.000001162 0.000001007 3 9 -0.000000686 0.000000891 0.000002566 4 8 -0.000000533 0.000000745 0.000000578 5 7 0.000000157 -0.000000437 0.000002376 6 7 0.000000078 -0.000000196 -0.000001395 7 7 -0.000000078 0.000000191 0.000002565 8 7 0.000000244 -0.000000576 0.000004085 9 7 -0.000000842 0.000001119 -0.000003230 10 6 -0.000000116 0.000000035 0.000000550 11 6 0.000000121 -0.000000242 -0.000000634 12 6 0.000000507 -0.000000734 0.000001155 13 6 -0.000000260 0.000000253 0.000001095 14 6 -0.000000385 0.000000570 -0.000001238 15 6 0.000000504 -0.000000569 -0.000001127 16 6 0.000000276 -0.000000292 0.000001126 17 6 -0.000000696 0.000001095 0.000001562 18 6 0.000000462 -0.000000685 -0.000001826 19 6 0.000000115 -0.000000154 0.000001815 20 6 -0.000000919 0.000001342 0.000001894 21 6 0.000000625 -0.000000904 0.000003062 22 6 0.000001062 -0.000001557 -0.000001766 23 6 -0.000000526 0.000000673 0.000002169 24 6 0.000000303 -0.000000299 -0.000002101 25 6 -0.000000137 0.000000270 0.000003506 26 6 0.000000551 -0.000000759 -0.000002685 27 6 -0.000000382 0.000000526 -0.000001846 28 6 0.000000285 -0.000000399 -0.000002963 29 6 -0.000000629 0.000000915 -0.000002158 30 6 -0.000000340 0.000000434 -0.000002697 31 6 -0.000000429 0.000000890 -0.000003074 32 1 0.000000520 -0.000000711 -0.000000569 33 1 0.000000549 -0.000000778 0.000000860 34 1 0.000000924 -0.000001285 0.000001050 35 1 -0.000000732 0.000001035 -0.000001269 36 1 -0.000000555 0.000000828 -0.000000869 37 1 -0.000000227 0.000000348 -0.000002033 38 1 -0.000000568 0.000000805 0.000001246 39 1 -0.000001146 0.000001586 0.000001285 40 1 0.000000429 -0.000000640 0.000001908 41 1 -0.000001424 0.000001982 0.000002168 42 1 0.000001035 -0.000001424 0.000002914 43 1 0.000001479 -0.000002076 -0.000002141 44 1 -0.000000545 0.000000738 0.000004091 45 1 0.000001025 -0.000001401 -0.000002947 46 1 -0.000000625 0.000000881 -0.000001391 47 1 0.000000576 -0.000000742 -0.000003443 48 1 -0.000001085 0.000001558 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004091 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000034 Search for a local minimum. Step number 104 out of a maximum of 270 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= 2.91D-11 DEPred=-3.97D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00115 0.00222 0.00357 0.00375 0.00642 Eigenvalues --- 0.00670 0.01016 0.01273 0.01481 0.01545 Eigenvalues --- 0.01829 0.01901 0.01924 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02167 0.02173 0.02179 Eigenvalues --- 0.02187 0.02197 0.02202 0.02222 0.02240 Eigenvalues --- 0.02246 0.02257 0.02269 0.02298 0.02460 Eigenvalues --- 0.02510 0.02515 0.02797 0.03557 0.04052 Eigenvalues --- 0.04909 0.05136 0.05428 0.05632 0.05669 Eigenvalues --- 0.05683 0.05932 0.06318 0.06696 0.06908 Eigenvalues --- 0.07847 0.08523 0.08587 0.09217 0.12601 Eigenvalues --- 0.14320 0.14722 0.15593 0.15982 0.16000 Eigenvalues --- 0.16000 0.16009 0.16011 0.16015 0.16033 Eigenvalues --- 0.16050 0.16098 0.16166 0.16368 0.17217 Eigenvalues --- 0.17845 0.20275 0.21214 0.21844 0.22079 Eigenvalues --- 0.22573 0.22853 0.23231 0.23967 0.24227 Eigenvalues --- 0.24548 0.24764 0.24948 0.25013 0.25274 Eigenvalues --- 0.25461 0.25751 0.25971 0.26665 0.27480 Eigenvalues --- 0.28197 0.28751 0.31011 0.31977 0.32412 Eigenvalues --- 0.32932 0.33775 0.34281 0.34452 0.34467 Eigenvalues --- 0.34555 0.34672 0.34892 0.35191 0.35337 Eigenvalues --- 0.35365 0.35424 0.35479 0.35514 0.35552 Eigenvalues --- 0.35645 0.35902 0.36086 0.36211 0.36645 Eigenvalues --- 0.37151 0.41344 0.42264 0.42406 0.42625 Eigenvalues --- 0.43556 0.44814 0.45154 0.45965 0.46295 Eigenvalues --- 0.46605 0.46893 0.47390 0.47460 0.47715 Eigenvalues --- 0.48442 0.49614 0.49884 0.50399 0.52646 Eigenvalues --- 0.53316 0.53915 0.55827 0.56453 0.61002 Eigenvalues --- 0.63254 0.67082 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.16351364D-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: 0.68014 0.31986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001336 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 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3.13991 0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.132356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634604 2.626970 2 9 0 -3.562400 -1.014994 1.752422 3 9 0 -6.953963 -0.905612 -1.479321 4 8 0 -0.769886 0.274422 -1.204636 5 7 0 -2.137346 1.986086 0.763345 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854320 2.696418 -0.350219 8 7 0 -3.725097 3.486002 0.631374 9 7 0 8.612475 0.930568 -1.744889 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583189 0.304559 12 6 0 -1.380408 0.793586 1.067046 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802351 -2.536705 -0.889500 15 6 0 0.488938 -1.406936 0.914056 16 6 0 -3.934270 -0.801757 0.468433 17 6 0 -3.417884 -0.209606 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274557 -0.972013 0.160030 20 6 0 -4.752575 -0.369367 -2.133833 21 6 0 -3.259345 2.458864 1.324979 22 6 0 2.411236 -1.234808 2.402463 23 6 0 -5.660628 -0.748168 -1.155024 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835245 3.584359 -0.383856 26 6 0 5.139127 -0.645846 1.221780 27 6 0 3.981908 -0.108051 -0.832019 28 6 0 6.341863 -0.258895 0.652610 29 6 0 5.179297 0.280062 -1.412969 30 6 0 6.366931 0.207640 -0.670669 31 6 0 7.604545 0.605911 -1.262786 32 1 0 -1.531695 -2.009324 1.068489 33 1 0 -0.329680 1.063317 1.196397 34 1 0 -1.763212 0.383647 2.000264 35 1 0 -0.133373 -2.135618 -1.652290 36 1 0 -1.793941 -2.674863 -1.328520 37 1 0 -0.424952 -3.511916 -0.571097 38 1 0 -0.984559 1.224249 -1.279151 39 1 0 -2.686338 0.080434 -2.518309 40 1 0 -5.988809 -1.266212 0.920313 41 1 0 -5.089214 -0.205171 -3.151713 42 1 0 -3.685194 2.035966 2.223798 43 1 0 3.094480 -1.210514 3.240058 44 1 0 -2.900071 4.327747 -1.166274 45 1 0 5.136999 -1.019464 2.240742 46 1 0 3.056240 -0.054329 -1.394942 47 1 0 7.263714 -0.320157 1.221968 48 1 0 5.202750 0.640942 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998371 3.466343 6.049072 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819712 7 N 5.870437 4.594912 6.344750 2.787847 1.350814 8 N 7.094316 4.641355 5.845244 4.734812 2.188177 9 N 9.345412 12.815770 15.676609 9.420780 11.088913 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593841 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952702 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834306 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513153 5.730096 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040682 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622830 11.078320 5.079523 6.601710 25 C 7.016882 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725504 12.393799 6.453745 7.751405 27 C 4.966721 8.026112 10.984006 4.781703 6.661521 28 C 6.077430 9.993783 13.481186 7.369584 8.772069 29 C 6.285473 9.386913 12.191236 5.952833 7.821772 30 C 6.759673 10.293581 13.391768 7.157076 8.805793 31 C 8.184272 11.679875 14.638366 8.381191 10.045622 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565365 2.075257 34 H 3.292180 2.292313 6.380721 3.357084 2.058581 35 H 4.400367 4.960452 6.932769 2.532555 5.180698 36 H 4.822497 3.921073 5.456997 3.124471 5.120378 37 H 3.893423 4.634322 7.088419 3.854440 5.911095 38 H 5.145706 4.566170 6.341148 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779750 3.089600 5.748985 4.832827 2.128672 43 H 2.449532 6.823880 11.105707 6.074016 6.612440 44 H 7.958819 6.123917 6.627224 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959602 8.008253 46 H 4.892907 7.391561 10.046689 3.844936 5.982877 47 H 6.781245 10.861350 14.483855 8.413124 9.690666 48 H 7.109330 9.854707 12.292000 6.109311 8.119362 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984063 2.255388 0.000000 9 N 7.602850 10.705939 12.821566 0.000000 10 C 3.190636 2.945205 4.382875 10.306593 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570209 2.419505 3.596732 10.381881 1.549781 13 C 4.631071 3.311404 4.125342 11.732350 1.531776 14 C 3.005328 5.364983 6.865020 10.069391 2.546714 15 C 1.297479 4.891500 6.463656 8.861477 2.529085 16 C 5.500762 4.151338 4.295948 12.857703 2.570216 17 C 5.440477 3.593330 4.419224 12.084299 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145606 3.860762 20 C 6.782830 4.580415 4.854477 13.433751 3.839953 21 C 6.063983 2.199277 1.324018 12.357180 3.507060 22 C 2.314894 6.420807 7.942127 7.768188 4.752869 23 C 7.360570 5.196236 4.986551 14.383587 4.326882 24 C 2.448881 6.707905 8.676406 5.391770 5.483913 25 C 6.430245 1.323550 1.353589 11.829848 4.039280 26 C 3.734634 7.908869 9.797714 4.832220 6.781081 27 C 2.827771 6.492976 8.628828 4.832619 5.528865 28 C 4.870018 8.770232 10.740968 3.509772 7.875786 29 C 4.211877 7.512655 9.682232 3.509991 6.822332 30 C 5.063325 8.595678 10.690744 2.592111 7.896369 31 C 6.457771 9.730012 11.842447 1.163507 9.212531 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997236 2.717273 4.209217 9.414399 2.165401 34 H 4.020369 3.298785 3.917583 11.044463 2.202767 35 H 2.764022 5.292033 7.051114 9.268221 2.818814 36 H 4.039420 5.459980 6.747355 11.021161 2.763028 37 H 3.252516 6.374582 7.829926 10.138468 3.497047 38 H 3.751707 1.945940 4.034375 9.612816 1.929712 39 H 5.198541 3.498034 4.753674 11.357115 2.708862 40 H 7.576368 5.866062 5.271756 15.004220 4.724331 41 H 7.518578 5.170312 5.458692 13.820468 4.711520 42 H 6.401230 3.227051 2.154068 12.969388 3.907832 43 H 3.358744 7.255676 8.681539 7.738358 5.765998 44 H 7.142053 2.102564 2.149592 12.017251 4.873372 45 H 4.093717 8.330630 10.071049 5.636205 7.081815 46 H 2.451905 5.724653 7.913686 5.653692 4.736428 47 H 5.836861 9.731908 11.644295 3.490803 8.861388 48 H 4.845709 7.640608 9.859582 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402286 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803385 2.523903 3.401644 5.991365 5.400269 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074035 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525304 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678341 8.287732 6.582857 4.722098 27 C 5.200116 5.759673 6.970134 5.365707 4.115425 28 C 7.343974 7.804675 9.381881 7.655477 5.970183 29 C 6.561702 7.031636 8.235471 6.632369 5.500953 30 C 7.521938 7.961422 9.361828 7.679708 6.298334 31 C 8.895119 9.284003 10.655555 8.982833 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162142 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567080 43 H 4.949706 5.363117 7.152790 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865952 8.569701 6.883045 4.849196 46 H 4.546126 5.144335 6.109917 4.615885 3.708377 47 H 8.285434 8.716953 10.374167 8.627444 6.868296 48 H 7.026932 7.458860 8.474969 6.967871 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091332 6.838654 4.145974 4.710839 22 C 6.647815 7.242811 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085136 25 C 4.601332 4.081839 7.278766 5.196786 4.729748 26 C 9.105952 9.076191 2.508231 10.472750 10.449035 27 C 8.052222 7.459984 2.478453 9.349478 8.834829 28 C 10.292110 10.056604 3.777494 11.648707 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979153 30 C 10.413029 9.855470 4.267171 11.730553 11.230191 31 C 11.752570 11.064295 5.695749 13.053180 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610855 5.446874 5.718830 34 H 2.909498 4.161985 4.710934 4.189727 5.156945 35 H 4.552303 3.809453 4.074757 5.574069 4.968758 36 H 3.364309 2.985234 5.339777 4.150923 3.836321 37 H 4.554217 4.615818 4.323926 5.523071 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346045 4.591605 7.107787 3.979089 5.090567 43 H 7.566526 8.278673 2.219612 8.921000 9.547906 44 H 5.482121 4.606840 7.994555 5.956906 5.141092 45 H 9.245344 9.484007 2.740934 10.617537 10.833430 46 H 7.273104 6.486970 2.665758 8.524215 7.850019 47 H 11.233636 11.093890 4.655401 12.600034 12.476178 48 H 9.695561 8.687902 4.628098 10.914047 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857945 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998848 0.000000 26 C 8.954563 3.030227 11.058679 1.403573 9.168604 27 C 7.979815 3.768085 9.669157 1.403586 7.765843 28 C 10.001075 4.411828 12.147705 2.425106 10.003208 29 C 9.135329 4.951214 10.891638 2.425923 8.729853 30 C 10.085426 5.212708 12.075195 2.799659 9.806352 31 C 11.320516 6.617609 13.334540 4.228263 10.891872 32 H 4.797423 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774730 6.101612 4.628425 3.889821 34 H 2.645931 4.495239 5.140691 5.978560 4.132535 35 H 6.304371 4.871089 5.720388 4.863593 6.451912 36 H 5.961847 5.803233 4.323601 6.375077 6.415182 37 H 6.875980 4.698004 5.949083 5.370863 7.496778 38 H 3.671569 5.579665 5.076559 5.535322 3.129969 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635722 8.529859 2.164046 9.964690 5.930755 41 H 5.521438 9.389663 2.146654 9.745893 5.205953 42 H 1.080770 6.920718 4.803143 8.245169 3.149570 43 H 7.583071 1.081193 9.807264 2.945891 8.443056 44 H 3.134987 8.478672 5.778038 8.577868 1.081206 45 H 9.134330 2.739034 11.322260 2.164496 9.572898 46 H 7.321252 4.028629 8.747729 2.148060 6.997995 47 H 10.884317 5.077076 13.148076 3.409861 10.945907 48 H 9.437108 5.892748 11.026524 3.411013 8.802586 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386172 33 H 5.729723 4.906767 6.823008 6.145820 7.004478 34 H 7.021978 6.424173 8.241437 7.736881 8.559444 35 H 6.186998 4.660409 7.124839 5.840997 6.979139 36 H 7.660834 6.339990 8.715107 7.573953 8.679944 37 H 6.510586 5.574477 7.607194 6.818757 7.744332 38 H 6.873968 5.161468 7.720614 6.237189 7.446352 39 H 8.703656 6.880742 9.574878 7.945429 9.240759 40 H 11.149290 10.189563 12.374644 11.513546 12.544631 41 H 11.132861 9.363529 12.047626 10.425977 11.728992 42 H 9.277110 8.527560 10.405618 9.741071 10.619130 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750288 8.194490 10.476592 9.039956 10.153730 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319178 3.301866 0.000000 34 H 9.922287 2.578393 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050290 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507653 4.621861 3.489771 40 H 13.894244 4.521065 6.126064 4.663046 6.454477 41 H 12.859138 5.806979 6.570258 6.160508 5.525871 42 H 11.902081 4.726168 3.641575 2.544433 6.711303 43 H 6.626891 5.172553 4.590395 5.260762 5.933794 44 H 11.144879 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842914 5.942492 7.045528 6.646677 46 H 4.597876 5.562342 4.407791 5.911545 3.817279 47 H 2.673531 8.957458 7.718438 9.087710 8.140893 48 H 2.673378 8.041150 6.631935 8.262796 6.066147 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670169 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303077 42 H 6.195782 7.015669 4.496995 5.225839 4.232032 43 H 6.849298 5.675187 6.556667 8.260944 9.374991 44 H 7.091291 8.242619 3.648784 4.462438 6.722093 45 H 7.969812 6.712231 7.409276 9.222957 11.206605 46 H 5.513245 4.975171 4.239838 5.852974 9.414986 47 H 9.700038 8.515749 8.756415 10.637371 13.289671 48 H 7.821470 7.238521 6.321551 7.909399 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585275 0.000000 44 H 5.411254 4.166686 9.274845 0.000000 45 H 11.589524 9.336328 2.281888 10.236939 0.000000 46 H 8.334111 7.931679 4.777181 7.398143 4.298749 47 H 13.104851 11.244268 4.716771 11.428440 2.459644 48 H 10.351438 10.132029 6.331948 8.992283 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055198563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512549768 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 4.70D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001701 -0.000001357 2 9 0.000000804 -0.000001157 0.000000975 3 9 -0.000000630 0.000000896 0.000002592 4 8 -0.000000532 0.000000730 0.000000523 5 7 0.000000404 -0.000000643 0.000002338 6 7 0.000000226 -0.000000141 -0.000001341 7 7 -0.000000115 0.000000236 0.000002502 8 7 0.000000399 -0.000000464 0.000003863 9 7 -0.000000761 0.000001162 -0.000003268 10 6 0.000000017 0.000000026 0.000000560 11 6 0.000000144 -0.000000183 -0.000000586 12 6 0.000000494 -0.000000731 0.000001138 13 6 -0.000000170 0.000000291 0.000001110 14 6 -0.000000368 0.000000534 -0.000001251 15 6 0.000000436 -0.000000611 -0.000001062 16 6 0.000000176 -0.000000357 0.000001371 17 6 -0.000000833 0.000001106 0.000001369 18 6 0.000000446 -0.000000707 -0.000001821 19 6 0.000000099 -0.000000142 0.000001780 20 6 -0.000000966 0.000001318 0.000001946 21 6 0.000000498 -0.000000752 0.000003020 22 6 0.000001130 -0.000001524 -0.000001886 23 6 -0.000000510 0.000000705 0.000002065 24 6 0.000000225 -0.000000312 -0.000002111 25 6 -0.000000369 0.000000266 0.000003718 26 6 0.000000556 -0.000000768 -0.000002719 27 6 -0.000000367 0.000000542 -0.000001821 28 6 0.000000308 -0.000000401 -0.000002991 29 6 -0.000000630 0.000000917 -0.000002118 30 6 -0.000000286 0.000000456 -0.000002719 31 6 -0.000000604 0.000000820 -0.000002992 32 1 0.000000491 -0.000000710 -0.000000561 33 1 0.000000567 -0.000000776 0.000000859 34 1 0.000000895 -0.000001322 0.000001081 35 1 -0.000000721 0.000001048 -0.000001277 36 1 -0.000000584 0.000000827 -0.000000881 37 1 -0.000000229 0.000000350 -0.000002025 38 1 -0.000000584 0.000000811 0.000001277 39 1 -0.000001106 0.000001588 0.000001289 40 1 0.000000433 -0.000000636 0.000001914 41 1 -0.000001404 0.000001975 0.000002198 42 1 0.000001005 -0.000001473 0.000003002 43 1 0.000001475 -0.000002070 -0.000002145 44 1 -0.000000517 0.000000682 0.000004124 45 1 0.000001023 -0.000001426 -0.000002937 46 1 -0.000000612 0.000000897 -0.000001380 47 1 0.000000562 -0.000000757 -0.000003457 48 1 -0.000001088 0.000001577 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004124 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000019 Search for a local minimum. Step number 105 out of a maximum of 270 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -1.55D-11 DEPred=-8.13D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00142 0.00249 0.00338 0.00364 0.00627 Eigenvalues --- 0.00670 0.01013 0.01253 0.01481 0.01544 Eigenvalues --- 0.01829 0.01895 0.01925 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02173 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02267 0.02295 0.02456 Eigenvalues --- 0.02509 0.02516 0.02799 0.03571 0.04042 Eigenvalues --- 0.04906 0.05108 0.05396 0.05621 0.05668 Eigenvalues --- 0.05682 0.05932 0.06320 0.06685 0.06911 Eigenvalues --- 0.07845 0.08524 0.08587 0.09212 0.12459 Eigenvalues --- 0.13848 0.14664 0.15591 0.15951 0.15991 Eigenvalues --- 0.16000 0.16003 0.16011 0.16011 0.16022 Eigenvalues --- 0.16044 0.16100 0.16162 0.16377 0.17205 Eigenvalues --- 0.17806 0.20256 0.21191 0.21850 0.22077 Eigenvalues --- 0.22537 0.22842 0.23042 0.23849 0.24215 Eigenvalues --- 0.24511 0.24766 0.24941 0.25011 0.25277 Eigenvalues --- 0.25435 0.25756 0.25937 0.26535 0.27394 Eigenvalues --- 0.28262 0.28736 0.31008 0.32020 0.32217 Eigenvalues --- 0.32986 0.33930 0.34292 0.34412 0.34453 Eigenvalues --- 0.34554 0.34565 0.34894 0.35076 0.35332 Eigenvalues --- 0.35368 0.35401 0.35473 0.35506 0.35550 Eigenvalues --- 0.35566 0.35901 0.36044 0.36269 0.36688 Eigenvalues --- 0.36915 0.41142 0.42141 0.42333 0.42447 Eigenvalues --- 0.43553 0.44746 0.45013 0.45887 0.46220 Eigenvalues --- 0.46540 0.46710 0.47108 0.47457 0.47675 Eigenvalues --- 0.48394 0.49353 0.49744 0.49999 0.52644 Eigenvalues --- 0.53139 0.53896 0.55459 0.56435 0.61263 Eigenvalues --- 0.63247 0.67031 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.72310271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41858951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001042 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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 0.000010 0.000004 NO Predicted change in Energy=-7.532638D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634613 2.626969 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953967 -0.905607 -1.479312 4 8 0 -0.769887 0.274414 -1.204642 5 7 0 -2.137338 1.986085 0.763337 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854313 2.696414 -0.350229 8 7 0 -3.725085 3.486006 0.631367 9 7 0 8.612469 0.930587 -1.744881 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873335 -1.583193 0.304558 12 6 0 -1.380403 0.793584 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889498 15 6 0 0.488937 -1.406942 0.914056 16 6 0 -3.934269 -0.801753 0.468436 17 6 0 -3.417887 -0.209611 -1.772298 18 6 0 2.655410 -0.964871 1.078217 19 6 0 -5.274557 -0.972008 0.160036 20 6 0 -4.752579 -0.369369 -2.133829 21 6 0 -3.259335 2.458869 1.324973 22 6 0 2.411235 -1.234815 2.402462 23 6 0 -5.660631 -0.748165 -1.155017 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835235 3.584358 -0.383866 26 6 0 5.139126 -0.645857 1.221777 27 6 0 3.981903 -0.108035 -0.832012 28 6 0 6.341862 -0.258902 0.652609 29 6 0 5.179291 0.280083 -1.412961 30 6 0 6.366927 0.207649 -0.670665 31 6 0 7.604540 0.605926 -1.262779 32 1 0 -1.531697 -2.009325 1.068489 33 1 0 -0.329674 1.063313 1.196389 34 1 0 -1.763206 0.383648 2.000260 35 1 0 -0.133374 -2.135628 -1.652288 36 1 0 -1.793944 -2.674869 -1.328519 37 1 0 -0.424957 -3.511923 -0.571092 38 1 0 -0.984558 1.224241 -1.279158 39 1 0 -2.686341 0.080425 -2.518310 40 1 0 -5.988809 -1.266202 0.920321 41 1 0 -5.089219 -0.205176 -3.151709 42 1 0 -3.685183 2.035974 2.223794 43 1 0 3.094480 -1.210522 3.240057 44 1 0 -2.900061 4.327744 -1.166286 45 1 0 5.137000 -1.019488 2.240734 46 1 0 3.056233 -0.054305 -1.394933 47 1 0 7.263714 -0.320172 1.221963 48 1 0 5.202742 0.640975 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301645 0.000000 5 N 4.998375 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819706 7 N 5.870442 4.594912 6.344750 2.787847 1.350815 8 N 7.094320 4.641356 5.845246 4.734813 2.188177 9 N 9.345411 12.815764 15.676609 9.420776 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112571 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883536 3.513153 5.730097 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078319 5.079523 6.601700 25 C 7.016886 5.123133 6.190617 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751401 27 C 4.966721 8.026105 10.984005 4.781697 6.661501 28 C 6.077430 9.993779 13.481186 7.369585 8.772061 29 C 6.285472 9.386906 12.191235 5.952827 7.821751 30 C 6.759673 10.293575 13.391768 7.157073 8.805778 31 C 8.184271 11.679868 14.638365 8.381188 10.045605 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932773 2.532555 5.180698 36 H 4.822495 3.921077 5.457001 3.124469 5.120378 37 H 3.893419 4.634323 7.088420 3.854440 5.911095 38 H 5.145710 4.566169 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779752 3.089601 5.748986 4.832827 2.128672 43 H 2.449533 6.823877 11.105705 6.074020 6.612440 44 H 7.958823 6.123917 6.627225 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959606 8.008256 46 H 4.892906 7.391553 10.046688 3.844927 5.982851 47 H 6.781245 10.861346 14.483855 8.413126 9.690663 48 H 7.109329 9.854699 12.292000 6.109303 8.119335 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705920 12.821543 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439155 5.825466 10.024957 1.556565 12 C 3.570202 2.419505 3.596732 10.381867 1.549781 13 C 4.631070 3.311404 4.125343 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151338 4.295950 12.857699 2.570216 17 C 5.440477 3.593331 4.419226 12.084298 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381873 19 C 6.831900 5.041404 4.743090 14.145603 3.860762 20 C 6.782831 4.580415 4.854479 13.433751 3.839953 21 C 6.063977 2.199276 1.324018 12.357159 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752870 23 C 7.360570 5.196236 4.986553 14.383586 4.326882 24 C 2.448881 6.707897 8.676395 5.391769 5.483910 25 C 6.430239 1.323550 1.353589 11.829827 4.039280 26 C 3.734633 7.908867 9.797710 4.832220 6.781080 27 C 2.827771 6.492956 8.628806 4.832619 5.528859 28 C 4.870017 8.770226 10.740960 3.509772 7.875784 29 C 4.211877 7.512633 9.682208 3.509991 6.822325 30 C 5.063325 8.595663 10.690726 2.592111 7.896364 31 C 6.457771 9.729995 11.842427 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414383 2.165401 34 H 4.020362 3.298785 3.917583 11.044449 2.202766 35 H 2.764023 5.292033 7.051115 9.268227 2.818814 36 H 4.039422 5.459979 6.747357 11.021166 2.763028 37 H 3.252520 6.374582 7.829927 10.138479 3.497047 38 H 3.751704 1.945939 4.034375 9.612807 1.929712 39 H 5.198542 3.498034 4.753676 11.357116 2.708862 40 H 7.576366 5.866062 5.271757 15.004216 4.724331 41 H 7.518579 5.170313 5.458695 13.820470 4.711520 42 H 6.401223 3.227051 2.154068 12.969368 3.907833 43 H 3.358744 7.255678 8.681538 7.738357 5.765999 44 H 7.142047 2.102564 2.149592 12.017229 4.873372 45 H 4.093716 8.330635 10.071052 5.636206 7.081815 46 H 2.451907 5.724625 7.913657 5.653692 4.736419 47 H 5.836860 9.731906 11.644291 3.490803 8.861387 48 H 4.845710 7.640579 9.859550 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525296 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678337 8.287732 6.582857 4.722097 27 C 5.200117 5.759657 6.970130 5.365715 4.115426 28 C 7.343974 7.804669 9.381880 7.655478 5.970183 29 C 6.561703 7.031620 8.235467 6.632377 5.500953 30 C 7.521939 7.961410 9.361825 7.679713 6.298334 31 C 8.895120 9.283990 10.655552 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339610 6.865954 8.569702 6.883041 4.849194 46 H 4.546127 5.144314 6.109911 4.615898 3.708378 47 H 8.285434 8.716949 10.374167 8.627443 6.868295 48 H 7.026933 7.458840 8.474964 6.967883 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838648 4.145975 4.710841 22 C 6.647813 7.242812 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081841 7.278761 5.196786 4.729750 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368405 8.618607 3.758438 10.645421 9.979152 30 C 10.413025 9.855469 4.267171 11.730550 11.230192 31 C 11.752566 11.064294 5.695749 13.053177 12.426114 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574073 4.968762 36 H 3.364313 2.985234 5.339778 4.150927 3.836322 37 H 4.554219 4.615819 4.323929 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591606 7.107780 3.979091 5.090569 43 H 7.566524 8.278674 2.219612 8.920997 9.547906 44 H 5.482121 4.606842 7.994550 5.956906 5.141093 45 H 9.245343 9.484008 2.740933 10.617536 10.833431 46 H 7.273098 6.486968 2.665758 8.524211 7.850018 47 H 11.233635 11.093891 4.655401 12.600032 12.476179 48 H 9.695555 8.687900 4.628097 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857935 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229559 7.998838 0.000000 26 C 8.954559 3.030227 11.058678 1.403573 9.168601 27 C 7.979794 3.768084 9.669155 1.403586 7.765821 28 C 10.001067 4.411828 12.147705 2.425106 10.003202 29 C 9.135306 4.951212 10.891636 2.425923 8.729829 30 C 10.085409 5.212707 12.075195 2.799659 9.806335 31 C 11.320497 6.617609 13.334539 4.228263 10.891853 32 H 4.797424 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628414 3.889822 34 H 2.645932 4.495236 5.140690 5.978551 4.132535 35 H 6.304373 4.871088 5.720393 4.863595 6.451913 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875981 4.698003 5.949084 5.370869 7.496779 38 H 3.671569 5.579668 5.076559 5.535318 3.129969 39 H 4.555891 7.206187 3.375134 7.309504 4.105552 40 H 4.635722 8.529857 2.164046 9.964687 5.930755 41 H 5.521440 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920715 4.803144 8.245158 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778039 8.577858 1.081206 45 H 9.134332 2.739035 11.322260 2.164496 9.572902 46 H 7.321225 4.028627 8.747727 2.148060 6.997966 47 H 10.884312 5.077076 13.148076 3.409861 10.945904 48 H 9.437079 5.892747 11.026523 3.411013 8.802554 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076502 7.512413 8.386173 33 H 5.729719 4.906747 6.823001 6.145799 7.004463 34 H 7.021973 6.424158 8.241430 7.736865 8.559432 35 H 6.186997 4.660418 7.124839 5.841006 6.979144 36 H 7.660833 6.339997 8.715108 7.573961 8.679948 37 H 6.510587 5.574491 7.607196 6.818772 7.744341 38 H 6.873969 5.161457 7.720613 6.237177 7.446345 39 H 8.703658 6.880741 9.574879 7.945428 9.240759 40 H 11.149288 10.189559 12.374642 11.513542 12.544627 41 H 11.132862 9.363530 12.047628 10.425979 11.728993 42 H 9.277105 8.527540 10.405609 9.741049 10.619113 43 H 2.927948 4.311003 4.259808 5.312148 5.292812 44 H 9.750286 8.194468 10.476585 9.039931 10.153713 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301867 0.000000 34 H 9.922273 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287973 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621860 3.489774 40 H 13.894241 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806977 6.570258 6.160508 5.525876 42 H 11.902062 4.726169 3.641575 2.544433 6.711305 43 H 6.626889 5.172553 4.590396 5.260760 5.933793 44 H 11.144859 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842913 5.942494 7.045528 6.646671 46 H 4.597876 5.562343 4.407764 5.911526 3.817294 47 H 2.673530 8.957458 7.718434 9.087706 8.140891 48 H 2.673378 8.041152 6.631910 8.262777 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732645 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225840 4.232033 43 H 6.849298 5.675186 6.556670 8.260946 9.374988 44 H 7.091291 8.242620 3.648784 4.462439 6.722093 45 H 7.969808 6.712225 7.409280 9.222959 11.206604 46 H 5.513256 4.975191 4.239820 5.852972 9.414982 47 H 9.700037 8.515749 8.756415 10.637373 13.289669 48 H 7.821481 7.238540 6.321534 7.909398 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585272 0.000000 44 H 5.411256 4.166685 9.274846 0.000000 45 H 11.589525 9.336329 2.281891 10.236944 0.000000 46 H 8.334112 7.931654 4.777178 7.398113 4.298749 47 H 13.104854 11.244262 4.716772 11.428437 2.459644 48 H 10.351439 10.132001 6.331946 8.992250 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057700888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515052086 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3653 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2532 2066. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001699 -0.000001330 2 9 0.000000805 -0.000001160 0.000000966 3 9 -0.000000588 0.000000899 0.000002598 4 8 -0.000000533 0.000000735 0.000000570 5 7 0.000000545 -0.000000567 0.000002163 6 7 0.000000181 -0.000000193 -0.000001283 7 7 -0.000000181 0.000000265 0.000002561 8 7 0.000000345 -0.000000399 0.000003802 9 7 -0.000000782 0.000001145 -0.000003258 10 6 0.000000049 0.000000090 0.000000529 11 6 0.000000193 -0.000000265 -0.000000565 12 6 0.000000489 -0.000000717 0.000001159 13 6 -0.000000108 0.000000274 0.000001138 14 6 -0.000000380 0.000000549 -0.000001226 15 6 0.000000382 -0.000000574 -0.000001141 16 6 0.000000165 -0.000000383 0.000001439 17 6 -0.000000892 0.000001124 0.000001271 18 6 0.000000564 -0.000000664 -0.000001798 19 6 0.000000055 -0.000000143 0.000001733 20 6 -0.000000974 0.000001317 0.000001981 21 6 0.000000403 -0.000000780 0.000003105 22 6 0.000001139 -0.000001509 -0.000001961 23 6 -0.000000517 0.000000700 0.000002043 24 6 0.000000164 -0.000000318 -0.000002108 25 6 -0.000000238 0.000000151 0.000003735 26 6 0.000000459 -0.000000762 -0.000002725 27 6 -0.000000373 0.000000491 -0.000001745 28 6 0.000000318 -0.000000445 -0.000002831 29 6 -0.000000809 0.000000910 -0.000002219 30 6 -0.000000357 0.000000420 -0.000002671 31 6 -0.000000349 0.000000908 -0.000003112 32 1 0.000000492 -0.000000709 -0.000000574 33 1 0.000000535 -0.000000783 0.000000854 34 1 0.000000894 -0.000001314 0.000001102 35 1 -0.000000714 0.000001052 -0.000001295 36 1 -0.000000588 0.000000828 -0.000000881 37 1 -0.000000231 0.000000356 -0.000002032 38 1 -0.000000586 0.000000814 0.000001251 39 1 -0.000001108 0.000001593 0.000001299 40 1 0.000000438 -0.000000643 0.000001922 41 1 -0.000001393 0.000001978 0.000002213 42 1 0.000000982 -0.000001514 0.000003063 43 1 0.000001465 -0.000002081 -0.000002135 44 1 -0.000000526 0.000000697 0.000004122 45 1 0.000001046 -0.000001394 -0.000002947 46 1 -0.000000583 0.000000888 -0.000001393 47 1 0.000000591 -0.000000737 -0.000003448 48 1 -0.000001064 0.000001568 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000040 Search for a local minimum. Step number 106 out of a maximum of 270 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 7 8 9 10 11 12 13 14 15 16 17 18 19 106 Trust test= 0.00D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00219 0.00358 0.00387 0.00642 Eigenvalues --- 0.00668 0.01023 0.01271 0.01475 0.01544 Eigenvalues --- 0.01828 0.01900 0.01924 0.02052 0.02063 Eigenvalues --- 0.02124 0.02129 0.02165 0.02173 0.02179 Eigenvalues --- 0.02186 0.02197 0.02202 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02299 0.02461 Eigenvalues --- 0.02510 0.02515 0.02802 0.03559 0.04049 Eigenvalues --- 0.04903 0.05112 0.05415 0.05633 0.05666 Eigenvalues --- 0.05683 0.05929 0.06325 0.06695 0.06912 Eigenvalues --- 0.07852 0.08476 0.08597 0.09219 0.12615 Eigenvalues --- 0.14227 0.14672 0.15602 0.15976 0.16000 Eigenvalues --- 0.16001 0.16005 0.16011 0.16012 0.16038 Eigenvalues --- 0.16046 0.16106 0.16162 0.16373 0.17210 Eigenvalues --- 0.17846 0.20259 0.21211 0.21854 0.22140 Eigenvalues --- 0.22570 0.22848 0.23169 0.23976 0.24223 Eigenvalues --- 0.24578 0.24768 0.24949 0.25014 0.25246 Eigenvalues --- 0.25469 0.25763 0.25971 0.26637 0.27468 Eigenvalues --- 0.28295 0.28730 0.31060 0.31951 0.32439 Eigenvalues --- 0.33041 0.33785 0.34311 0.34453 0.34464 Eigenvalues --- 0.34555 0.34655 0.34897 0.35197 0.35337 Eigenvalues --- 0.35371 0.35418 0.35476 0.35520 0.35555 Eigenvalues --- 0.35618 0.35901 0.36063 0.36206 0.36629 Eigenvalues --- 0.37139 0.41323 0.42159 0.42339 0.42709 Eigenvalues --- 0.43559 0.44866 0.45056 0.45920 0.46249 Eigenvalues --- 0.46600 0.47099 0.47303 0.47507 0.47706 Eigenvalues --- 0.48881 0.49470 0.49790 0.50491 0.52740 Eigenvalues --- 0.53098 0.53947 0.55576 0.56522 0.61404 Eigenvalues --- 0.63294 0.67189 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.60709601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04427941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009720 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-3.469725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634530 2.626976 2 9 0 -3.562413 -1.015039 1.752398 3 9 0 -6.953937 -0.905636 -1.479386 4 8 0 -0.769880 0.274489 -1.204591 5 7 0 -2.137397 1.986084 0.763408 6 7 0 1.555971 -1.068986 0.257759 7 7 0 -1.854363 2.696450 -0.350132 8 7 0 -3.725191 3.485954 0.631429 9 7 0 8.612518 0.930426 -1.744945 10 6 0 -1.497536 -0.216546 -0.102409 11 6 0 -0.873322 -1.583161 0.304555 12 6 0 -1.380442 0.793590 1.067093 13 6 0 -2.971686 -0.418594 -0.466271 14 6 0 -0.802331 -2.536653 -0.889523 15 6 0 0.488948 -1.406904 0.914054 16 6 0 -3.934270 -0.801778 0.468409 17 6 0 -3.417866 -0.209564 -1.772301 18 6 0 2.655424 -0.964839 1.078215 19 6 0 -5.274551 -0.972049 0.159985 20 6 0 -4.752550 -0.369337 -2.133856 21 6 0 -3.259427 2.458815 1.325023 22 6 0 2.411239 -1.234745 2.402466 23 6 0 -5.660610 -0.748178 -1.155068 24 6 0 3.942471 -0.572231 0.491993 25 6 0 -2.835313 3.584362 -0.383775 26 6 0 5.139128 -0.645740 1.221808 27 6 0 3.981949 -0.108189 -0.832076 28 6 0 6.341871 -0.258825 0.652625 29 6 0 5.179343 0.279887 -1.413039 30 6 0 6.366961 0.207568 -0.670703 31 6 0 7.604582 0.605801 -1.262832 32 1 0 -1.531679 -2.009318 1.068477 33 1 0 -0.329719 1.063337 1.196459 34 1 0 -1.763247 0.383627 2.000299 35 1 0 -0.133363 -2.135541 -1.652309 36 1 0 -1.793921 -2.674818 -1.328540 37 1 0 -0.424914 -3.511864 -0.571141 38 1 0 -0.984569 1.224313 -1.279089 39 1 0 -2.686316 0.080507 -2.518296 40 1 0 -5.988808 -1.266278 0.920252 41 1 0 -5.089179 -0.205122 -3.151736 42 1 0 -3.685285 2.035881 2.223820 43 1 0 3.094479 -1.210442 3.240064 44 1 0 -2.900141 4.327767 -1.166176 45 1 0 5.136985 -1.019242 2.240812 46 1 0 3.056293 -0.054546 -1.395027 47 1 0 7.263708 -0.320004 1.222013 48 1 0 5.202813 0.640658 -2.436394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454410 0.000000 3 F 8.770172 4.686025 0.000000 4 O 4.546348 4.266720 6.301648 0.000000 5 N 4.998325 3.466340 6.049068 2.944941 0.000000 6 N 2.562184 5.332421 8.686938 3.058264 4.819761 7 N 5.870385 4.594912 6.344753 2.787849 1.350814 8 N 7.094275 4.641337 5.845203 4.734801 2.188177 9 N 9.345416 12.815817 15.676612 9.420808 11.089044 10 C 3.815998 2.888186 5.669499 1.409043 2.451661 11 C 2.840378 3.106481 6.373019 2.395638 3.814176 12 C 3.593798 2.915782 6.358913 2.408899 1.444730 13 C 4.998067 2.372171 4.137866 2.423516 2.826769 14 C 3.952724 4.112555 6.391433 2.828929 4.996971 15 C 1.749287 4.155707 7.834307 2.983351 4.293337 16 C 5.234479 1.353657 3.594868 3.737732 3.329858 17 C 6.232838 3.618451 3.615814 2.751078 3.590305 18 C 2.536820 6.254481 9.944076 4.298819 5.637214 19 C 6.553968 2.338599 2.347826 4.869084 4.353895 20 C 7.393715 4.115377 2.358400 4.140012 4.558637 21 C 5.883496 3.513134 5.730064 4.167502 1.340835 22 C 1.712617 6.012934 10.143156 5.040651 5.809504 23 C 7.505222 3.595414 1.342636 4.996752 4.854870 24 C 3.975864 7.622859 11.078322 5.079527 6.601775 25 C 7.016832 5.123124 6.190598 3.986855 2.087488 26 C 4.703081 8.725521 12.393797 6.453728 7.751415 27 C 4.966725 8.026162 10.984012 4.781746 6.661677 28 C 6.077431 9.993808 13.481184 7.369578 8.772107 29 C 6.285477 9.386965 12.191241 5.952877 7.821938 30 C 6.759677 10.293622 13.391770 7.157096 8.805901 31 C 8.184276 11.679919 14.638368 8.381216 10.045744 32 H 2.797572 2.362249 6.091847 3.311034 4.052554 33 H 3.242660 3.883172 7.410618 2.565358 2.075257 34 H 3.292144 2.292317 6.380727 3.357083 2.058582 35 H 4.400389 4.960437 6.932734 2.532557 5.180697 36 H 4.822514 3.921047 5.456971 3.124489 5.120373 37 H 3.893463 4.634314 7.088404 3.854442 5.911095 38 H 5.145661 4.566168 6.341148 0.976631 2.465988 39 H 6.426518 4.495174 4.501600 2.331561 3.834333 40 H 6.972110 2.577398 2.611475 5.841757 5.043394 41 H 8.346434 5.199760 2.600922 4.762115 5.370544 42 H 5.779719 3.089571 5.748942 4.832814 2.128672 43 H 2.449529 6.823895 11.105709 6.073981 6.612422 44 H 7.958767 6.123909 6.627207 4.579143 3.128666 45 H 4.435731 8.713098 12.650817 6.959568 8.008204 46 H 4.892911 7.391623 10.046699 3.845014 5.983095 47 H 6.781244 10.861366 14.483851 8.413107 9.690672 48 H 7.109335 9.854770 12.292008 6.109377 8.119580 6 7 8 9 10 6 N 0.000000 7 N 5.116486 0.000000 8 N 6.984110 2.255388 0.000000 9 N 7.602849 10.706070 12.821737 0.000000 10 C 3.190655 2.945207 4.382861 10.306632 0.000000 11 C 2.483552 4.439159 5.825455 10.024955 1.556566 12 C 3.570257 2.419505 3.596731 10.381980 1.549781 13 C 4.631081 3.311405 4.125313 11.732376 1.531776 14 C 3.005310 5.364987 6.864998 10.069347 2.546714 15 C 1.297478 4.891502 6.463660 8.861477 2.529084 16 C 5.500775 4.151340 4.295921 12.857735 2.570215 17 C 5.440479 3.593330 4.419188 12.084306 2.544849 18 C 1.375788 5.981922 7.792395 6.859244 4.381882 19 C 6.831910 5.041408 4.743055 14.145630 3.860761 20 C 6.782829 4.580416 4.854435 13.433751 3.839952 21 C 6.064033 2.199277 1.324018 12.357336 3.507047 22 C 2.314893 6.420783 7.942124 7.768194 4.752857 23 C 7.360573 5.196239 4.986511 14.383596 4.326881 24 C 2.448880 6.707961 8.676483 5.391772 5.483932 25 C 6.430287 1.323549 1.353590 11.830004 4.039272 26 C 3.734640 7.908865 9.797734 4.832221 6.781081 27 C 2.827762 6.493136 8.629004 4.832620 5.528916 28 C 4.870022 8.770258 10.741022 3.509772 7.875796 29 C 4.211870 7.512827 9.682430 3.509993 6.822383 30 C 5.063324 8.595782 10.690879 2.592112 7.896401 31 C 6.457771 9.730132 11.842604 1.163507 9.212567 32 H 3.327923 4.925528 5.933002 10.929875 2.141534 33 H 2.997298 2.717267 4.209223 9.414517 2.165400 34 H 4.020416 3.298785 3.917584 11.044561 2.202770 35 H 2.764009 5.292036 7.051091 9.268180 2.818811 36 H 4.039408 5.459987 6.747325 11.021122 2.763031 37 H 3.252481 6.374585 7.829908 10.138389 3.497048 38 H 3.751729 1.945942 4.034366 9.612880 1.929712 39 H 5.198540 3.498033 4.753640 11.357116 2.708864 40 H 7.576378 5.866065 5.271725 15.004249 4.724330 41 H 7.518572 5.170313 5.458648 13.820456 4.711520 42 H 6.401279 3.227051 2.154069 12.969544 3.907815 43 H 3.358744 7.255643 8.681532 7.738371 5.765983 44 H 7.142092 2.102564 2.149591 12.017413 4.873365 45 H 4.093731 8.330564 10.071001 5.636203 7.081799 46 H 2.451888 5.724887 7.913924 5.653693 4.736503 47 H 5.836867 9.731899 11.644312 3.490803 8.861388 48 H 4.845699 7.640844 9.859843 3.491153 7.146815 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905519 3.061277 0.000000 15 C 1.502775 2.891403 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829206 4.486607 17 C 3.560169 3.635873 1.395881 3.610494 4.890125 18 C 3.665095 4.402319 5.860733 4.277693 2.217203 19 C 4.445804 4.370860 2.449836 4.852855 5.828862 20 C 4.740003 4.792659 2.440234 4.674383 6.151390 21 C 4.803376 2.523903 3.401619 5.991346 5.400277 22 C 3.912923 4.502689 6.153993 4.781128 2.437255 23 C 5.074034 5.063090 2.795242 5.183824 6.521675 24 C 4.924325 5.525360 6.981937 5.317959 3.577938 25 C 5.570144 3.465555 4.006128 6.469592 6.135781 26 C 6.153833 6.678352 8.287732 6.582871 4.722103 27 C 5.200108 5.759799 6.970165 5.365637 4.115420 28 C 7.343978 7.804708 9.381886 7.655477 5.970187 29 C 6.561694 7.031765 8.235504 6.632299 5.500948 30 C 7.521937 7.961508 9.361848 7.679673 6.298334 31 C 8.895117 9.284097 10.655578 8.982793 7.708571 32 H 1.094815 2.806986 2.638081 2.154946 2.114162 33 H 2.845163 1.092482 3.455543 4.187435 2.617644 34 H 2.745136 1.088800 2.861442 4.219296 3.075437 35 H 2.163788 4.186903 3.522878 1.090986 2.739416 36 H 2.169382 4.235549 2.687226 1.093196 3.442139 37 H 2.165134 4.704655 4.008162 1.093091 2.733460 38 H 3.225246 2.418017 2.703415 3.785477 3.728864 39 H 3.744760 3.881856 2.131043 3.612732 4.906701 40 H 5.162140 5.049917 3.426957 5.638145 6.479285 41 H 5.623023 5.705319 3.426524 5.378728 7.006455 42 H 4.968720 2.862448 3.710830 6.237980 5.567089 43 H 4.949705 5.363102 7.152783 5.830733 3.498244 44 H 6.419511 4.448301 4.798222 7.183147 6.978519 45 H 6.339628 6.865918 8.569692 6.883095 4.849208 46 H 4.546109 5.144510 6.109963 4.615773 3.708367 47 H 8.285442 8.716961 10.374165 8.627462 6.868301 48 H 7.026919 7.459024 8.475012 6.967774 6.135025 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619859 6.751351 0.000000 19 C 1.385810 2.786107 7.982963 0.000000 20 C 2.761950 1.391988 8.096302 2.428467 0.000000 21 C 3.438119 4.091303 6.838698 4.145946 4.710807 22 C 6.647821 7.242799 1.373359 8.010561 8.523322 23 C 2.370400 2.387672 8.613415 1.388713 1.387846 24 C 7.880121 7.709288 1.467749 9.231662 9.085133 25 C 4.601320 4.081819 7.278794 5.196771 4.729726 26 C 9.105960 9.076182 2.508232 10.472757 10.449027 27 C 8.052258 7.459997 2.478453 9.349504 8.834834 28 C 10.292124 10.056598 3.777495 11.648718 11.439530 29 C 9.368447 8.618622 3.758438 10.645452 9.979157 30 C 10.413055 9.855474 4.267172 11.730573 11.230190 31 C 11.752599 11.064301 5.695751 13.053202 12.426113 32 H 2.755119 3.855753 4.315422 3.988781 4.828921 33 H 4.123288 4.468833 3.610895 5.446874 5.718827 34 H 2.909504 4.161989 4.710971 4.189734 5.156949 35 H 4.552281 3.809429 4.074756 5.574041 4.968727 36 H 3.364283 2.985230 5.339772 4.150893 3.836308 37 H 4.554208 4.615813 4.323910 5.523059 5.571892 38 H 3.982403 2.867089 4.857861 5.029800 4.179477 39 H 3.355029 1.084350 6.523943 3.870403 2.149297 40 H 2.154308 3.869913 8.650928 1.083854 3.414734 41 H 3.846461 2.167059 8.857117 3.404414 1.084604 42 H 3.346008 4.591570 7.107835 3.979048 5.090527 43 H 7.566531 8.278659 2.219613 8.921007 9.547897 44 H 5.482110 4.606821 7.994578 5.956894 5.141071 45 H 9.245343 9.483993 2.740937 10.617539 10.833420 46 H 7.273151 6.486995 2.665756 8.524249 7.850031 47 H 11.233643 11.093878 4.655402 12.600040 12.476167 48 H 9.695607 8.687923 4.628097 10.914081 10.011038 21 22 23 24 25 21 C 0.000000 22 C 6.852716 0.000000 23 C 4.711829 8.834452 0.000000 24 C 7.858023 2.536435 9.744893 0.000000 25 C 2.089669 7.649394 5.229540 7.998912 0.000000 26 C 8.954587 3.030224 11.058678 1.403574 9.168607 27 C 7.979982 3.768092 9.669170 1.403586 7.766014 28 C 10.001130 4.411828 12.147706 2.425107 10.003245 29 C 9.135511 4.951221 10.891650 2.425924 8.730043 30 C 10.085553 5.212712 12.075202 2.799661 9.806473 31 C 11.320660 6.617615 13.334548 4.228265 10.892015 32 H 4.797410 4.233922 4.856202 5.688926 5.924335 33 H 3.247626 3.774717 6.101611 4.628495 3.889821 34 H 2.645933 4.495241 5.140696 5.978618 4.132535 35 H 6.304354 4.871101 5.720357 4.863578 6.451899 36 H 5.961819 5.803239 4.323577 6.375062 6.415170 37 H 6.875966 4.698018 5.949070 5.370824 7.496769 38 H 3.671563 5.579635 5.076560 5.535343 3.129964 39 H 4.555864 7.206168 3.375134 7.309496 4.105530 40 H 4.635696 8.529873 2.164046 9.964708 5.930743 41 H 5.521405 9.389651 2.146654 9.745883 5.205929 42 H 1.080771 6.920731 4.803100 8.245250 3.149571 43 H 7.583070 1.081193 9.807265 2.945895 8.443032 44 H 3.134987 8.478650 5.778021 8.577928 1.081206 45 H 9.134292 2.739026 11.322258 2.164497 9.572834 46 H 7.321474 4.028637 8.747748 2.148059 6.998236 47 H 10.884338 5.077073 13.148073 3.409862 10.945906 48 H 9.437344 5.892757 11.026541 3.411013 8.802847 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451646 1.428605 32 H 6.810471 6.134043 8.076506 7.512403 8.386170 33 H 5.729736 4.906925 6.823048 6.145978 7.004582 34 H 7.021995 6.424290 8.241474 7.737002 8.559529 35 H 6.187019 4.660335 7.124846 5.840923 6.979106 36 H 7.660848 6.339931 8.715110 7.573891 8.679913 37 H 6.510598 5.574363 7.607184 6.818641 7.744266 38 H 6.873954 5.161558 7.720617 6.237282 7.446401 39 H 8.703642 6.880749 9.574865 7.945435 9.240756 40 H 11.149302 10.189593 12.374660 11.513577 12.544655 41 H 11.132847 9.363523 12.047611 10.425969 11.728980 42 H 9.277143 8.527721 10.405680 9.741247 10.619258 43 H 2.927941 4.311019 4.259809 5.312166 5.292825 44 H 9.750286 8.194663 10.476623 9.040151 10.153852 45 H 1.085301 3.406870 2.133617 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149305 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784943 0.000000 33 H 8.319290 3.301863 0.000000 34 H 9.922379 2.578391 1.778530 0.000000 35 H 8.218421 3.061681 4.287990 4.726973 0.000000 36 H 9.954830 2.501470 4.742711 4.520641 1.775697 37 H 9.050216 2.484133 4.905704 4.855747 1.774315 38 H 8.611407 4.033208 2.565751 3.473828 3.486038 39 H 10.380497 4.308769 4.507650 4.621865 3.489753 40 H 13.894271 4.521070 6.126066 4.663052 6.454449 41 H 12.859126 5.806989 6.570254 6.160512 5.525840 42 H 11.902226 4.726148 3.641584 2.544433 6.711280 43 H 6.626903 5.172556 4.590373 5.260757 5.933808 44 H 11.145025 6.857478 4.779709 5.184143 7.047392 45 H 4.583156 6.842931 5.942446 7.045501 6.646734 46 H 4.597877 5.562326 4.408009 5.911700 3.817150 47 H 2.673531 8.957465 7.718447 9.087724 8.140919 48 H 2.673379 8.041136 6.632133 8.262948 6.066040 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982552 4.821387 0.000000 39 H 3.131087 4.670169 2.395802 0.000000 40 H 4.963680 6.182541 6.006875 4.954179 0.000000 41 H 4.503572 6.272908 4.732643 2.501315 4.303076 42 H 6.195741 7.015646 4.496986 5.225810 4.231992 43 H 6.849306 5.675205 6.556631 8.260923 9.375006 44 H 7.091282 8.242611 3.648780 4.462417 6.722082 45 H 7.969859 6.712299 7.409228 9.222938 11.206612 46 H 5.513149 4.975001 4.239986 5.852993 9.415022 47 H 9.700057 8.515766 8.756397 10.637354 13.289682 48 H 7.821381 7.238365 6.321685 7.909414 11.838743 41 42 43 44 45 41 H 0.000000 42 H 5.990794 0.000000 43 H 10.432546 7.585286 0.000000 44 H 5.411231 4.166686 9.274814 0.000000 45 H 11.589512 9.336301 2.281862 10.236868 0.000000 46 H 8.334111 7.931886 4.777199 7.398388 4.298749 47 H 13.104834 11.244299 4.716766 11.428431 2.459641 48 H 10.351432 10.132252 6.331968 8.992557 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865723 0.0628207 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3048796753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2506146981 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000004 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2411 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001006 -0.000001736 -0.000001801 2 9 0.000000611 -0.000001170 0.000000855 3 9 -0.000000892 0.000000836 0.000002566 4 8 -0.000000580 0.000000543 0.000000050 5 7 -0.000000057 -0.000000865 0.000002748 6 7 0.000000425 0.000000062 -0.000001445 7 7 -0.000000017 0.000000153 0.000002485 8 7 0.000000637 -0.000000348 0.000003832 9 7 -0.000000905 0.000001149 -0.000003232 10 6 0.000000115 -0.000000395 0.000001065 11 6 0.000000004 0.000000305 -0.000000729 12 6 0.000000782 -0.000000480 0.000001170 13 6 -0.000000303 0.000000398 0.000000457 14 6 -0.000000337 0.000000217 -0.000001342 15 6 0.000000496 -0.000000735 -0.000000364 16 6 0.000000087 -0.000000448 0.000001667 17 6 -0.000000686 0.000001065 0.000001638 18 6 -0.000000144 -0.000000948 -0.000002060 19 6 0.000000244 -0.000000140 0.000001915 20 6 -0.000001147 0.000001264 0.000001997 21 6 0.000001129 -0.000001186 0.000002941 22 6 0.000001213 -0.000001568 -0.000001397 23 6 -0.000000139 0.000000875 0.000001927 24 6 0.000000637 -0.000000235 -0.000002060 25 6 -0.000000945 0.000000591 0.000003770 26 6 0.000000973 -0.000000736 -0.000002737 27 6 -0.000000416 0.000000762 -0.000002262 28 6 -0.000000004 -0.000000484 -0.000002940 29 6 -0.000000319 0.000000852 -0.000001821 30 6 -0.000000170 0.000000620 -0.000003041 31 6 -0.000000875 0.000000701 -0.000002841 32 1 0.000000574 -0.000000685 -0.000000520 33 1 0.000000510 -0.000000688 0.000000957 34 1 0.000000788 -0.000001443 0.000000906 35 1 -0.000000704 0.000001107 -0.000001241 36 1 -0.000000541 0.000000839 -0.000000858 37 1 -0.000000255 0.000000393 -0.000002027 38 1 -0.000000547 0.000000941 0.000001337 39 1 -0.000001027 0.000001565 0.000001390 40 1 0.000000435 -0.000000648 0.000001943 41 1 -0.000001449 0.000001981 0.000002134 42 1 0.000000953 -0.000001251 0.000002824 43 1 0.000001591 -0.000002000 -0.000002209 44 1 -0.000000479 0.000000746 0.000003999 45 1 0.000000947 -0.000001494 -0.000002891 46 1 -0.000000624 0.000000901 -0.000001388 47 1 0.000000569 -0.000000776 -0.000003427 48 1 -0.000001164 0.000001594 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003999 RMS 0.000001431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000126 Search for a local minimum. Step number 107 out of a maximum of 270 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 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 5.18D-11 DEPred=-3.47D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00258 0.00347 0.00377 0.00631 Eigenvalues --- 0.00669 0.01014 0.01264 0.01475 0.01544 Eigenvalues --- 0.01828 0.01900 0.01924 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02186 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02267 0.02296 0.02447 Eigenvalues --- 0.02509 0.02516 0.02801 0.03568 0.04040 Eigenvalues --- 0.04904 0.05109 0.05419 0.05618 0.05667 Eigenvalues --- 0.05682 0.05936 0.06330 0.06693 0.06915 Eigenvalues --- 0.07832 0.08411 0.08595 0.09233 0.12555 Eigenvalues --- 0.14043 0.14711 0.15591 0.15943 0.15988 Eigenvalues --- 0.16000 0.16003 0.16010 0.16011 0.16037 Eigenvalues --- 0.16039 0.16098 0.16163 0.16376 0.17189 Eigenvalues --- 0.17850 0.20260 0.21226 0.21862 0.22071 Eigenvalues --- 0.22556 0.22869 0.23155 0.23864 0.24218 Eigenvalues --- 0.24544 0.24753 0.24948 0.25010 0.25240 Eigenvalues --- 0.25450 0.25725 0.25991 0.26613 0.27497 Eigenvalues --- 0.28284 0.28731 0.31050 0.31914 0.32388 Eigenvalues --- 0.33022 0.33518 0.34302 0.34426 0.34453 Eigenvalues --- 0.34550 0.34626 0.34893 0.35088 0.35331 Eigenvalues --- 0.35370 0.35401 0.35468 0.35500 0.35544 Eigenvalues --- 0.35562 0.35900 0.36057 0.36187 0.36638 Eigenvalues --- 0.36989 0.41121 0.42201 0.42313 0.42402 Eigenvalues --- 0.43561 0.44947 0.45125 0.45956 0.46086 Eigenvalues --- 0.46596 0.46703 0.47148 0.47452 0.47685 Eigenvalues --- 0.48478 0.49230 0.49794 0.50205 0.52619 Eigenvalues --- 0.53264 0.53914 0.55580 0.56436 0.61120 Eigenvalues --- 0.63196 0.67193 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.75892333D-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: 0.35856 0.64144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006528 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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-0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02264 0.00000 0.00001 -0.00000 0.00001 0.02265 D103 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12102 0.00000 0.00001 -0.00000 0.00001 -3.12101 D105 3.13334 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.181418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634595 2.626969 2 9 0 -3.562402 -1.015008 1.752416 3 9 0 -6.953959 -0.905613 -1.479333 4 8 0 -0.769886 0.274435 -1.204629 5 7 0 -2.137354 1.986084 0.763358 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854328 2.696424 -0.350201 8 7 0 -3.725111 3.485995 0.631390 9 7 0 8.612482 0.930543 -1.744899 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583185 0.304556 12 6 0 -1.380414 0.793584 1.067055 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802347 -2.536696 -0.889507 15 6 0 0.488940 -1.406932 0.914054 16 6 0 -3.934270 -0.801763 0.468428 17 6 0 -3.417882 -0.209595 -1.772299 18 6 0 2.655414 -0.964863 1.078216 19 6 0 -5.274556 -0.972021 0.160021 20 6 0 -4.752572 -0.369357 -2.133836 21 6 0 -3.259358 2.458856 1.324991 22 6 0 2.411236 -1.234799 2.402462 23 6 0 -5.660626 -0.748167 -1.155032 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835256 3.584361 -0.383837 26 6 0 5.139124 -0.645811 1.221790 27 6 0 3.981918 -0.108091 -0.832035 28 6 0 6.341862 -0.258867 0.652618 29 6 0 5.179308 0.280015 -1.412987 30 6 0 6.366936 0.207626 -0.670676 31 6 0 7.604552 0.605891 -1.262794 32 1 0 -1.531692 -2.009325 1.068483 33 1 0 -0.329687 1.063318 1.196410 34 1 0 -1.763220 0.383639 2.000270 35 1 0 -0.133370 -2.135603 -1.652296 36 1 0 -1.793937 -2.674854 -1.328528 37 1 0 -0.424945 -3.511907 -0.571109 38 1 0 -0.984561 1.224261 -1.279139 39 1 0 -2.686335 0.080453 -2.518306 40 1 0 -5.988808 -1.266227 0.920300 41 1 0 -5.089210 -0.205155 -3.151716 42 1 0 -3.685207 2.035951 2.223807 43 1 0 3.094479 -1.210506 3.240058 44 1 0 -2.900081 4.327753 -1.166250 45 1 0 5.136992 -1.019395 2.240765 46 1 0 3.056253 -0.054395 -1.394967 47 1 0 7.263708 -0.320102 1.221986 48 1 0 5.202765 0.640863 -2.436315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546380 4.266723 6.301646 0.000000 5 N 4.998362 3.466345 6.049070 2.944942 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819720 7 N 5.870428 4.594915 6.344749 2.787847 1.350815 8 N 7.094308 4.641358 5.845240 4.734812 2.188177 9 N 9.345413 12.815779 15.676610 9.420785 11.088936 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593833 2.915784 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112565 6.391452 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637185 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883526 3.513155 5.730093 4.167511 1.340835 22 C 1.712618 6.012921 10.143154 5.040677 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601720 25 C 7.016873 5.123135 6.190613 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453740 7.751398 27 C 4.966723 8.026123 10.984009 4.781714 6.661557 28 C 6.077430 9.993786 13.481185 7.369581 8.772068 29 C 6.285474 9.386924 12.191238 5.952843 7.821809 30 C 6.759674 10.293588 13.391769 7.157080 8.805812 31 C 8.184273 11.679883 14.638367 8.381196 10.045644 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242704 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292314 6.380720 3.357084 2.058581 35 H 4.400371 4.960449 6.932765 2.532555 5.180698 36 H 4.822500 3.921068 5.456995 3.124473 5.120377 37 H 3.893430 4.634318 7.088418 3.854441 5.911095 38 H 5.145698 4.566171 6.341147 0.976631 2.465988 39 H 6.426532 4.495174 4.501600 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779744 3.089602 5.748981 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612436 44 H 7.958809 6.123919 6.627222 4.579148 3.128667 45 H 4.435731 8.713091 12.650817 6.959593 8.008230 46 H 4.892908 7.391576 10.046693 3.844957 5.982932 47 H 6.781244 10.861349 14.483853 8.413118 9.690656 48 H 7.109332 9.854721 12.292004 6.109327 8.119414 6 7 8 9 10 6 N 0.000000 7 N 5.116450 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705962 12.821594 0.000000 10 C 3.190639 2.945205 4.382875 10.306599 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381899 1.549781 13 C 4.631073 3.311404 4.125340 11.732355 1.531776 14 C 3.005325 5.364984 6.865019 10.069382 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500764 4.151339 4.295948 12.857709 2.570216 17 C 5.440479 3.593328 4.419219 12.084301 2.544849 18 C 1.375787 5.981903 7.792361 6.859242 4.381875 19 C 6.831902 5.041405 4.743087 14.145610 3.860762 20 C 6.782831 4.580413 4.854471 13.433751 3.839953 21 C 6.063992 2.199277 1.324018 12.357207 3.507059 22 C 2.314893 6.420802 7.942124 7.768189 4.752867 23 C 7.360572 5.196235 4.986547 14.383588 4.326882 24 C 2.448880 6.707914 8.676417 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829875 4.039279 26 C 3.734636 7.908859 9.797706 4.832220 6.781078 27 C 2.827768 6.493014 8.628868 4.832619 5.528877 28 C 4.870019 8.770229 10.740967 3.509772 7.875786 29 C 4.211874 7.512694 9.682275 3.509991 6.822343 30 C 5.063325 8.595696 10.690766 2.592111 7.896374 31 C 6.457771 9.730034 11.842474 1.163507 9.212537 32 H 3.327924 4.925528 5.933016 10.929877 2.141533 33 H 2.997246 2.717273 4.209218 9.414421 2.165401 34 H 4.020377 3.298785 3.917583 11.044482 2.202767 35 H 2.764019 5.292034 7.051112 9.268212 2.818814 36 H 4.039418 5.459981 6.747353 11.021153 2.763029 37 H 3.252510 6.374582 7.829925 10.138453 3.497047 38 H 3.751711 1.945940 4.034374 9.612827 1.929712 39 H 5.198542 3.498030 4.753668 11.357116 2.708862 40 H 7.576369 5.866064 5.271756 15.004225 4.724331 41 H 7.518578 5.170310 5.458685 13.820466 4.711520 42 H 6.401238 3.227051 2.154068 12.969415 3.907831 43 H 3.358744 7.255670 8.681537 7.738362 5.765995 44 H 7.142059 2.102564 2.149591 12.017279 4.873371 45 H 4.093722 8.330604 10.071022 5.636205 7.081808 46 H 2.451899 5.724714 7.913747 5.653692 4.736447 47 H 5.836863 9.731895 11.644282 3.490803 8.861385 48 H 4.845706 7.640665 9.859643 3.491151 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740005 4.792659 2.440234 4.674397 6.151394 21 C 4.803385 2.523904 3.401642 5.991364 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183841 6.521675 24 C 4.924325 5.525314 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153828 6.678337 8.287731 6.582864 4.722099 27 C 5.200114 5.759702 6.970141 5.365689 4.115424 28 C 7.343975 7.804676 9.381881 7.655480 5.970184 29 C 6.561700 7.031665 8.235479 6.632351 5.500951 30 C 7.521938 7.961438 9.361832 7.679701 6.298334 31 C 8.895118 9.284020 10.655559 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186899 3.522895 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881854 2.131042 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710860 6.238005 5.567082 43 H 4.949705 5.363114 7.152789 5.830724 3.498244 44 H 6.419515 4.448302 4.798234 7.183156 6.978520 45 H 6.339617 6.865935 8.569697 6.883062 4.849199 46 H 4.546120 5.144379 6.109929 4.615853 3.708374 47 H 8.285437 8.716946 10.374165 8.627453 6.868297 48 H 7.026927 7.458899 8.474980 6.967845 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091328 6.838660 4.145973 4.710835 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370401 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709290 1.467749 9.231650 9.085137 25 C 4.601333 4.081836 7.278770 5.196785 4.729744 26 C 9.105951 9.076189 2.508231 10.472750 10.449034 27 C 8.052230 7.459989 2.478453 9.349484 8.834832 28 C 10.292111 10.056602 3.777495 11.648708 11.439537 29 C 9.368418 8.618613 3.758438 10.645431 9.979155 30 C 10.413034 9.855471 4.267171 11.730556 11.230192 31 C 11.752575 11.064296 5.695750 13.053184 12.426115 32 H 2.755114 3.855747 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610861 5.446874 5.718829 34 H 2.909498 4.161984 4.710941 4.189727 5.156943 35 H 4.552300 3.809452 4.074757 5.574065 4.968756 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554215 4.615820 4.323923 5.523069 5.571902 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591601 7.107794 3.979087 5.090562 43 H 7.566526 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606837 7.994557 5.956906 5.141088 45 H 9.245341 9.484003 2.740934 10.617535 10.833428 46 H 7.273116 6.486979 2.665757 8.524225 7.850024 47 H 11.233635 11.093886 4.655402 12.600033 12.476175 48 H 9.695572 8.687909 4.628098 10.914056 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229556 7.998858 0.000000 26 C 8.954558 3.030226 11.058678 1.403573 9.168594 27 C 7.979853 3.768088 9.669161 1.403586 7.765883 28 C 10.001076 4.411827 12.147704 2.425106 10.003206 29 C 9.135368 4.951216 10.891641 2.425923 8.729896 30 C 10.085448 5.212709 12.075197 2.799659 9.806373 31 C 11.320541 6.617611 13.334542 4.228264 10.891897 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774726 6.101612 4.628436 3.889822 34 H 2.645932 4.495240 5.140689 5.978571 4.132535 35 H 6.304370 4.871091 5.720385 4.863590 6.451911 36 H 5.961845 5.803234 4.323599 6.375074 6.415182 37 H 6.875980 4.698007 5.949082 5.370856 7.496778 38 H 3.671569 5.579660 5.076559 5.535325 3.129969 39 H 4.555885 7.206183 3.375134 7.309502 4.105546 40 H 4.635722 8.529861 2.164046 9.964693 5.930756 41 H 5.521432 9.389662 2.146654 9.745892 5.205948 42 H 1.080771 6.920718 4.803139 8.245182 3.149570 43 H 7.583070 1.081193 9.807265 2.945892 8.443051 44 H 3.134987 8.478667 5.778036 8.577877 1.081206 45 H 9.134306 2.739031 11.322259 2.164496 9.572869 46 H 7.321308 4.028632 8.747735 2.148060 6.998057 47 H 10.884307 5.077074 13.148074 3.409862 10.945892 48 H 9.437163 5.892751 11.026530 3.411013 8.802649 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729717 4.906804 6.823009 6.145856 7.004497 34 H 7.021976 6.424201 8.241440 7.736908 8.559461 35 H 6.187006 4.660389 7.124843 5.840978 6.979132 36 H 7.660840 6.339974 8.715111 7.573937 8.679937 37 H 6.510596 5.574449 7.607197 6.818730 7.744320 38 H 6.873961 5.161490 7.720611 6.237211 7.446361 39 H 8.703653 6.880745 9.574875 7.945432 9.240759 40 H 11.149291 10.189570 12.374646 11.513553 12.544635 41 H 11.132858 9.363530 12.047624 10.425978 11.728991 42 H 9.277106 8.527596 10.405621 9.741109 10.619152 43 H 2.927944 4.311010 4.259807 5.312155 5.292817 44 H 9.750277 8.194530 10.476587 9.040000 10.153751 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319199 3.301865 0.000000 34 H 9.922304 2.578392 1.778530 0.000000 35 H 8.218451 3.061681 4.287978 4.726968 0.000000 36 H 9.954858 2.501472 4.742707 4.520643 1.775697 37 H 9.050276 2.484130 4.905698 4.855743 1.774315 38 H 8.611360 4.033207 2.565757 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894249 4.521066 6.126065 4.663045 6.454473 41 H 12.859137 5.806982 6.570257 6.160507 5.525870 42 H 11.902105 4.726167 3.641576 2.544433 6.711302 43 H 6.626894 5.172554 4.590391 5.260762 5.933796 44 H 11.144904 6.857484 4.779711 5.184143 7.047404 45 H 4.583157 6.842920 5.942469 7.045513 6.646695 46 H 4.597876 5.562336 4.407847 5.911584 3.817243 47 H 2.673531 8.957461 7.718429 9.087706 8.140903 48 H 2.673378 8.041146 6.631982 8.262832 6.066118 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131080 4.670172 2.395802 0.000000 40 H 4.963709 6.182552 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732643 2.501317 4.303076 42 H 6.195778 7.015667 4.496994 5.225835 4.232031 43 H 6.849300 5.675190 6.556661 8.260941 9.374993 44 H 7.091290 8.242619 3.648784 4.462433 6.722094 45 H 7.969828 6.712256 7.409260 9.222953 11.206604 46 H 5.513217 4.975125 4.239878 5.852981 9.414996 47 H 9.700047 8.515762 8.756405 10.637367 13.289671 48 H 7.821446 7.238482 6.321584 7.909405 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411248 4.166685 9.274838 0.000000 45 H 11.589522 9.336307 2.281878 10.236908 0.000000 46 H 8.334114 7.931731 4.777187 7.398206 4.298749 47 H 13.104848 11.244260 4.716768 11.428423 2.459643 48 H 10.351439 10.132081 6.331955 8.992349 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052622580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509973820 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2242 2080. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001228 -0.000001683 -0.000001386 2 9 0.000000804 -0.000001159 0.000001013 3 9 -0.000000699 0.000000889 0.000002570 4 8 -0.000000565 0.000000735 0.000000508 5 7 0.000000096 -0.000000502 0.000002463 6 7 0.000000101 -0.000000195 -0.000001437 7 7 -0.000000050 0.000000218 0.000002528 8 7 0.000000285 -0.000000559 0.000004055 9 7 -0.000000774 0.000001132 -0.000003251 10 6 -0.000000075 -0.000000005 0.000000607 11 6 0.000000133 -0.000000197 -0.000000626 12 6 0.000000509 -0.000000713 0.000001153 13 6 -0.000000259 0.000000271 0.000001060 14 6 -0.000000369 0.000000564 -0.000001247 15 6 0.000000469 -0.000000586 -0.000001054 16 6 0.000000258 -0.000000298 0.000001159 17 6 -0.000000723 0.000001095 0.000001555 18 6 0.000000403 -0.000000706 -0.000001807 19 6 0.000000101 -0.000000149 0.000001790 20 6 -0.000000933 0.000001330 0.000001914 21 6 0.000000679 -0.000000917 0.000003039 22 6 0.000001069 -0.000001559 -0.000001704 23 6 -0.000000485 0.000000684 0.000002164 24 6 0.000000320 -0.000000291 -0.000002114 25 6 -0.000000208 0.000000283 0.000003518 26 6 0.000000665 -0.000000755 -0.000002676 27 6 -0.000000364 0.000000567 -0.000001907 28 6 0.000000286 -0.000000331 -0.000003152 29 6 -0.000000434 0.000000912 -0.000002058 30 6 -0.000000223 0.000000470 -0.000002731 31 6 -0.000000780 0.000000790 -0.000002939 32 1 0.000000514 -0.000000711 -0.000000560 33 1 0.000000550 -0.000000771 0.000000863 34 1 0.000000918 -0.000001300 0.000001032 35 1 -0.000000737 0.000001035 -0.000001259 36 1 -0.000000565 0.000000827 -0.000000875 37 1 -0.000000225 0.000000339 -0.000002029 38 1 -0.000000551 0.000000819 0.000001265 39 1 -0.000001129 0.000001583 0.000001289 40 1 0.000000435 -0.000000639 0.000001910 41 1 -0.000001421 0.000001979 0.000002171 42 1 0.000001028 -0.000001422 0.000002909 43 1 0.000001488 -0.000002062 -0.000002153 44 1 -0.000000536 0.000000735 0.000004080 45 1 0.000001002 -0.000001428 -0.000002929 46 1 -0.000000656 0.000000886 -0.000001389 47 1 0.000000532 -0.000000756 -0.000003451 48 1 -0.000001112 0.000001554 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004080 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 108 out of a maximum of 270 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 9 10 11 12 13 14 15 16 17 18 19 108 DE= -4.09D-11 DEPred=-7.18D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00224 0.00358 0.00393 0.00638 Eigenvalues --- 0.00666 0.01022 0.01267 0.01477 0.01545 Eigenvalues --- 0.01827 0.01900 0.01924 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02175 0.02179 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02297 0.02461 Eigenvalues --- 0.02510 0.02517 0.02800 0.03557 0.04045 Eigenvalues --- 0.04905 0.05137 0.05442 0.05629 0.05669 Eigenvalues --- 0.05682 0.05941 0.06336 0.06697 0.06914 Eigenvalues --- 0.07851 0.08442 0.08605 0.09231 0.12622 Eigenvalues --- 0.14188 0.14706 0.15649 0.15977 0.15992 Eigenvalues --- 0.16000 0.16004 0.16010 0.16011 0.16039 Eigenvalues --- 0.16063 0.16099 0.16162 0.16374 0.17213 Eigenvalues --- 0.17854 0.20272 0.21196 0.21877 0.22190 Eigenvalues --- 0.22594 0.22867 0.23130 0.23869 0.24206 Eigenvalues --- 0.24562 0.24759 0.24950 0.25013 0.25282 Eigenvalues --- 0.25443 0.25783 0.25969 0.26632 0.27430 Eigenvalues --- 0.28318 0.28749 0.31065 0.32015 0.32410 Eigenvalues --- 0.33031 0.33926 0.34294 0.34453 0.34463 Eigenvalues --- 0.34564 0.34664 0.34895 0.35173 0.35336 Eigenvalues --- 0.35368 0.35413 0.35470 0.35505 0.35553 Eigenvalues --- 0.35606 0.35900 0.36072 0.36260 0.36673 Eigenvalues --- 0.37131 0.41300 0.42259 0.42408 0.42745 Eigenvalues --- 0.43605 0.44905 0.45224 0.46003 0.46227 Eigenvalues --- 0.46607 0.47071 0.47241 0.47486 0.47714 Eigenvalues --- 0.48646 0.49412 0.49775 0.50733 0.52614 Eigenvalues --- 0.53409 0.53994 0.55718 0.56494 0.61335 Eigenvalues --- 0.63359 0.67419 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.00591443D-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: 0.84415 0.15585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001083 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09454 0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 -0.00000 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2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10102 0.00000 -0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 -0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 -0.00000 0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 0.00000 3.12614 D5 -2.85269 0.00000 -0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.933527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634584 2.626970 2 9 0 -3.562404 -1.015014 1.752413 3 9 0 -6.953956 -0.905615 -1.479342 4 8 0 -0.769885 0.274443 -1.204623 5 7 0 -2.137362 1.986083 0.763366 6 7 0 1.555961 -1.068994 0.257761 7 7 0 -1.854334 2.696428 -0.350190 8 7 0 -3.725123 3.485989 0.631398 9 7 0 8.612488 0.930522 -1.744907 10 6 0 -1.497534 -0.216568 -0.102425 11 6 0 -0.873329 -1.583181 0.304556 12 6 0 -1.380419 0.793585 1.067061 13 6 0 -2.971690 -0.418606 -0.466271 14 6 0 -0.802344 -2.536689 -0.889509 15 6 0 0.488941 -1.406927 0.914054 16 6 0 -3.934270 -0.801766 0.468424 17 6 0 -3.417879 -0.209590 -1.772299 18 6 0 2.655415 -0.964859 1.078216 19 6 0 -5.274555 -0.972025 0.160015 20 6 0 -4.752568 -0.369353 -2.133840 21 6 0 -3.259369 2.458849 1.324997 22 6 0 2.411236 -1.234789 2.402463 23 6 0 -5.660623 -0.748168 -1.155038 24 6 0 3.942459 -0.572230 0.492000 25 6 0 -2.835265 3.584361 -0.383826 26 6 0 5.139125 -0.645799 1.221793 27 6 0 3.981923 -0.108107 -0.832042 28 6 0 6.341863 -0.258859 0.652619 29 6 0 5.179314 0.279994 -1.412996 30 6 0 6.366940 0.207617 -0.670680 31 6 0 7.604556 0.605876 -1.262801 32 1 0 -1.531690 -2.009324 1.068483 33 1 0 -0.329693 1.063321 1.196419 34 1 0 -1.763225 0.383636 2.000274 35 1 0 -0.133369 -2.135593 -1.652297 36 1 0 -1.793934 -2.674849 -1.328529 37 1 0 -0.424940 -3.511900 -0.571113 38 1 0 -0.984562 1.224269 -1.279131 39 1 0 -2.686332 0.080462 -2.518304 40 1 0 -5.988808 -1.266235 0.920292 41 1 0 -5.089204 -0.205148 -3.151719 42 1 0 -3.685220 2.035940 2.223810 43 1 0 3.094479 -1.210494 3.240059 44 1 0 -2.900091 4.327756 -1.166238 45 1 0 5.136991 -1.019369 2.240772 46 1 0 3.056260 -0.054419 -1.394977 47 1 0 7.263708 -0.320085 1.221990 48 1 0 5.202773 0.640830 -2.436328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546375 4.266723 6.301646 0.000000 5 N 4.998356 3.466345 6.049069 2.944943 0.000000 6 N 2.562184 5.332406 8.686939 3.058259 4.819727 7 N 5.870421 4.594915 6.344749 2.787848 1.350815 8 N 7.094302 4.641355 5.845235 4.734811 2.188177 9 N 9.345413 12.815785 15.676610 9.420789 11.088954 10 C 3.816016 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373022 2.395639 3.814175 12 C 3.593827 2.915784 6.358912 2.408902 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112563 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834308 2.983361 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254465 9.944075 4.298826 5.637189 19 C 6.553966 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558639 21 C 5.883521 3.513153 5.730088 4.167510 1.340835 22 C 1.712617 6.012923 10.143155 5.040673 5.809510 23 C 7.505222 3.595414 1.342636 4.996750 4.854871 24 C 3.975863 7.622839 11.078321 5.079525 6.601729 25 C 7.016866 5.123134 6.190610 3.986861 2.087489 26 C 4.703081 8.725507 12.393798 6.453738 7.751401 27 C 4.966723 8.026129 10.984010 4.781719 6.661577 28 C 6.077430 9.993790 13.481185 7.369581 8.772075 29 C 6.285475 9.386932 12.191239 5.952849 7.821830 30 C 6.759675 10.293594 13.391770 7.157083 8.805827 31 C 8.184273 11.679889 14.638367 8.381199 10.045660 32 H 2.797567 2.362247 6.091843 3.311034 4.052556 33 H 3.242697 3.883172 7.410618 2.565365 2.075257 34 H 3.292169 2.292314 6.380720 3.357084 2.058581 35 H 4.400373 4.960447 6.932761 2.532556 5.180698 36 H 4.822502 3.921064 5.456992 3.124476 5.120377 37 H 3.893435 4.634317 7.088417 3.854441 5.911095 38 H 5.145691 4.566171 6.341148 0.976631 2.465989 39 H 6.426530 4.495174 4.501600 2.331556 3.834334 40 H 6.972104 2.577397 2.611474 5.841756 5.043396 41 H 8.346440 5.199761 2.600923 4.762112 5.370546 42 H 5.779740 3.089599 5.748975 4.832825 2.128672 43 H 2.449532 6.823885 11.105708 6.074006 6.612434 44 H 7.958802 6.123918 6.627219 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959589 8.008226 46 H 4.892909 7.391584 10.046694 3.844967 5.982959 47 H 6.781244 10.861352 14.483853 8.413116 9.690658 48 H 7.109332 9.854730 12.292005 6.109336 8.119442 6 7 8 9 10 6 N 0.000000 7 N 5.116456 0.000000 8 N 6.984077 2.255388 0.000000 9 N 7.602849 10.705980 12.821618 0.000000 10 C 3.190642 2.945206 4.382873 10.306605 0.000000 11 C 2.483552 4.439157 5.825464 10.024955 1.556565 12 C 3.570223 2.419505 3.596732 10.381912 1.549781 13 C 4.631074 3.311404 4.125336 11.732358 1.531776 14 C 3.005322 5.364985 6.865016 10.069375 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151339 4.295945 12.857713 2.570216 17 C 5.440479 3.593328 4.419215 12.084301 2.544849 18 C 1.375787 5.981906 7.792366 6.859242 4.381876 19 C 6.831904 5.041405 4.743082 14.145613 3.860762 20 C 6.782831 4.580412 4.854466 13.433751 3.839953 21 C 6.063998 2.199277 1.324018 12.357228 3.507058 22 C 2.314893 6.420799 7.942124 7.768190 4.752865 23 C 7.360572 5.196235 4.986541 14.383589 4.326882 24 C 2.448881 6.707922 8.676427 5.391770 5.483919 25 C 6.430258 1.323550 1.353589 11.829897 4.039279 26 C 3.734637 7.908860 9.797710 4.832220 6.781079 27 C 2.827767 6.493034 8.628890 4.832619 5.528883 28 C 4.870020 8.770234 10.740976 3.509771 7.875788 29 C 4.211874 7.512716 9.682301 3.509991 6.822350 30 C 5.063325 8.595711 10.690785 2.592111 7.896379 31 C 6.457771 9.730050 11.842495 1.163507 9.212542 32 H 3.327924 4.925528 5.933014 10.929876 2.141533 33 H 2.997254 2.717272 4.209218 9.414437 2.165401 34 H 4.020383 3.298785 3.917583 11.044495 2.202767 35 H 2.764017 5.292035 7.051110 9.268206 2.818813 36 H 4.039416 5.459982 6.747350 11.021147 2.763029 37 H 3.252505 6.374583 7.829923 10.138442 3.497047 38 H 3.751713 1.945941 4.034374 9.612835 1.929712 39 H 5.198541 3.498030 4.753664 11.357115 2.708862 40 H 7.576371 5.866063 5.271752 15.004229 4.724331 41 H 7.518578 5.170309 5.458680 13.820464 4.711520 42 H 6.401245 3.227051 2.154068 12.969436 3.907829 43 H 3.358744 7.255666 8.681535 7.738363 5.765993 44 H 7.142065 2.102564 2.149592 12.017301 4.873371 45 H 4.093723 8.330597 10.071018 5.636204 7.081806 46 H 2.451898 5.724742 7.913776 5.653692 4.736456 47 H 5.836864 9.731895 11.644287 3.490803 8.861385 48 H 4.845705 7.640695 9.859676 3.491151 7.146772 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829217 4.486603 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402296 5.860729 4.277697 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828860 20 C 4.740005 4.792659 2.440234 4.674396 6.151393 21 C 4.803383 2.523904 3.401639 5.991362 5.400271 22 C 3.912923 4.502694 6.153997 4.781122 2.437255 23 C 5.074036 5.063089 2.795241 5.183839 6.521675 24 C 4.924325 5.525322 6.981929 5.317972 3.577938 25 C 5.570148 3.465557 4.006140 6.469601 6.135781 26 C 6.153829 6.678339 8.287731 6.582865 4.722100 27 C 5.200113 5.759718 6.970145 5.365680 4.115423 28 C 7.343976 7.804681 9.381882 7.655480 5.970185 29 C 6.561699 7.031682 8.235483 6.632343 5.500951 30 C 7.521938 7.961449 9.361835 7.679696 6.298334 31 C 8.895118 9.284033 10.655562 8.982819 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617636 34 H 2.745131 1.088800 2.861437 4.219294 3.075426 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235549 2.687235 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744759 3.881854 2.131042 3.612736 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968732 2.862450 3.710856 6.238001 5.567083 43 H 4.949705 5.363112 7.152788 5.830726 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339619 6.865933 8.569696 6.883068 4.849201 46 H 4.546119 5.144401 6.109935 4.615841 3.708373 47 H 8.285438 8.716949 10.374165 8.627454 6.868298 48 H 7.026926 7.458920 8.474985 6.967834 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091325 6.838666 4.145969 4.710830 22 C 6.647817 7.242808 1.373360 8.010556 8.523328 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880109 7.709289 1.467750 9.231652 9.085136 25 C 4.601331 4.081833 7.278773 5.196783 4.729741 26 C 9.105953 9.076188 2.508231 10.472752 10.449033 27 C 8.052235 7.459990 2.478453 9.349488 8.834833 28 C 10.292113 10.056601 3.777495 11.648710 11.439536 29 C 9.368423 8.618615 3.758438 10.645435 9.979156 30 C 10.413037 9.855471 4.267172 11.730559 11.230191 31 C 11.752579 11.064297 5.695749 13.053187 12.426114 32 H 2.755115 3.855748 4.315420 3.988777 4.828916 33 H 4.123288 4.468835 3.610866 5.446874 5.718829 34 H 2.909498 4.161984 4.710946 4.189727 5.156943 35 H 4.552297 3.809449 4.074756 5.574062 4.968752 36 H 3.364301 2.985236 5.339775 4.150915 3.836321 37 H 4.554214 4.615819 4.323921 5.523068 5.571902 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346039 4.591597 7.107801 3.979082 5.090557 43 H 7.566528 8.278669 2.219612 8.921002 9.547904 44 H 5.482120 4.606835 7.994561 5.956904 5.141085 45 H 9.245342 9.484002 2.740935 10.617536 10.833427 46 H 7.273122 6.486981 2.665757 8.524229 7.850025 47 H 11.233637 11.093885 4.655402 12.600034 12.476174 48 H 9.695578 8.687911 4.628098 10.914060 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711853 8.834452 0.000000 24 C 7.857968 2.536434 9.744890 0.000000 25 C 2.089669 7.649405 5.229553 7.998867 0.000000 26 C 8.954562 3.030225 11.058678 1.403574 9.168596 27 C 7.979874 3.768089 9.669162 1.403586 7.765904 28 C 10.001085 4.411828 12.147705 2.425106 10.003212 29 C 9.135392 4.951217 10.891643 2.425923 8.729920 30 C 10.085465 5.212709 12.075198 2.799660 9.806389 31 C 11.320560 6.617611 13.334543 4.228263 10.891917 32 H 4.797421 4.233920 4.856197 5.688926 5.924341 33 H 3.247620 3.774725 6.101611 4.628446 3.889822 34 H 2.645932 4.495240 5.140690 5.978579 4.132535 35 H 6.304368 4.871093 5.720381 4.863588 6.451910 36 H 5.961842 5.803235 4.323597 6.375072 6.415181 37 H 6.875978 4.698008 5.949081 5.370851 7.496777 38 H 3.671569 5.579655 5.076559 5.535328 3.129969 39 H 4.555882 7.206180 3.375134 7.309501 4.105544 40 H 4.635718 8.529864 2.164046 9.964696 5.930754 41 H 5.521428 9.389660 2.146654 9.745891 5.205944 42 H 1.080770 6.920720 4.803133 8.245193 3.149570 43 H 7.583069 1.081193 9.807265 2.945892 8.443048 44 H 3.134987 8.478664 5.778033 8.577885 1.081206 45 H 9.134304 2.739030 11.322259 2.164496 9.572863 46 H 7.321335 4.028633 8.747737 2.148060 6.998087 47 H 10.884311 5.077074 13.148074 3.409862 10.945895 48 H 9.437193 5.892752 11.026532 3.411013 8.802682 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810468 6.134048 8.076503 7.512408 8.386171 33 H 5.729720 4.906824 6.823015 6.145876 7.004511 34 H 7.021980 6.424216 8.241446 7.736924 8.559472 35 H 6.187008 4.660380 7.124844 5.840969 6.979127 36 H 7.660841 6.339967 8.715110 7.573930 8.679933 37 H 6.510596 5.574435 7.607195 6.818715 7.744311 38 H 6.873959 5.161501 7.720611 6.237222 7.446367 39 H 8.703651 6.880745 9.574873 7.945432 9.240758 40 H 11.149293 10.189574 12.374648 11.513557 12.544639 41 H 11.132857 9.363529 12.047622 10.425976 11.728989 42 H 9.277112 8.527616 10.405630 9.741132 10.619169 43 H 2.927943 4.311011 4.259807 5.312157 5.292818 44 H 9.750278 8.194552 10.476593 9.040025 10.153767 45 H 1.085301 3.406871 2.133618 3.878164 3.390402 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319214 3.301864 0.000000 34 H 9.922317 2.578391 1.778530 0.000000 35 H 8.218445 3.061681 4.287980 4.726968 0.000000 36 H 9.954853 2.501472 4.742708 4.520642 1.775697 37 H 9.050266 2.484131 4.905699 4.855743 1.774315 38 H 8.611367 4.033207 2.565756 3.473827 3.486038 39 H 10.380497 4.308763 4.507651 4.621860 3.489769 40 H 13.894253 4.521067 6.126065 4.663046 6.454469 41 H 12.859134 5.806984 6.570256 6.160507 5.525866 42 H 11.902125 4.726164 3.641577 2.544433 6.711299 43 H 6.626895 5.172554 4.590387 5.260761 5.933798 44 H 11.144924 6.857483 4.779710 5.184143 7.047403 45 H 4.583157 6.842921 5.942466 7.045512 6.646701 46 H 4.597876 5.562335 4.407874 5.911604 3.817228 47 H 2.673530 8.957461 7.718433 9.087710 8.140905 48 H 2.673378 8.041144 6.632008 8.262852 6.066106 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131082 4.670172 2.395802 0.000000 40 H 4.963705 6.182551 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732643 2.501317 4.303076 42 H 6.195773 7.015664 4.496993 5.225831 4.232026 43 H 6.849301 5.675193 6.556656 8.260938 9.374996 44 H 7.091290 8.242618 3.648784 4.462430 6.722092 45 H 7.969833 6.712263 7.409254 9.222950 11.206606 46 H 5.513206 4.975105 4.239895 5.852983 9.415000 47 H 9.700048 8.515762 8.756403 10.637365 13.289673 48 H 7.821435 7.238463 6.321600 7.909406 11.838720 41 42 43 44 45 41 H 0.000000 42 H 5.990823 0.000000 43 H 10.432556 7.585276 0.000000 44 H 5.411245 4.166685 9.274834 0.000000 45 H 11.589521 9.336305 2.281875 10.236902 0.000000 46 H 8.334114 7.931757 4.777189 7.398236 4.298749 47 H 13.104846 11.244266 4.716768 11.428424 2.459643 48 H 10.351438 10.132109 6.331957 8.992384 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051648197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508999325 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2117 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001184 -0.000001698 -0.000001433 2 9 0.000000792 -0.000001152 0.000000979 3 9 -0.000000690 0.000000890 0.000002578 4 8 -0.000000576 0.000000774 0.000000496 5 7 0.000000267 -0.000000535 0.000002308 6 7 0.000000180 -0.000000136 -0.000001371 7 7 -0.000000164 0.000000140 0.000002625 8 7 0.000000238 -0.000000370 0.000003974 9 7 -0.000000812 0.000001155 -0.000003244 10 6 -0.000000024 -0.000000002 0.000000623 11 6 0.000000132 -0.000000156 -0.000000574 12 6 0.000000477 -0.000000643 0.000001145 13 6 -0.000000236 0.000000267 0.000001045 14 6 -0.000000366 0.000000521 -0.000001251 15 6 0.000000426 -0.000000624 -0.000001010 16 6 0.000000250 -0.000000328 0.000001267 17 6 -0.000000751 0.000001094 0.000001508 18 6 0.000000442 -0.000000712 -0.000001819 19 6 0.000000119 -0.000000146 0.000001835 20 6 -0.000000944 0.000001325 0.000001912 21 6 0.000000758 -0.000000965 0.000003025 22 6 0.000001114 -0.000001540 -0.000001808 23 6 -0.000000494 0.000000706 0.000002074 24 6 0.000000288 -0.000000303 -0.000002107 25 6 -0.000000206 0.000000235 0.000003561 26 6 0.000000572 -0.000000791 -0.000002694 27 6 -0.000000412 0.000000560 -0.000001846 28 6 0.000000273 -0.000000440 -0.000002923 29 6 -0.000000671 0.000000928 -0.000002135 30 6 -0.000000328 0.000000453 -0.000002709 31 6 -0.000000420 0.000000869 -0.000003080 32 1 0.000000515 -0.000000706 -0.000000574 33 1 0.000000531 -0.000000783 0.000000862 34 1 0.000000914 -0.000001321 0.000001054 35 1 -0.000000723 0.000001043 -0.000001275 36 1 -0.000000570 0.000000827 -0.000000877 37 1 -0.000000230 0.000000347 -0.000002027 38 1 -0.000000548 0.000000785 0.000001265 39 1 -0.000001126 0.000001575 0.000001293 40 1 0.000000422 -0.000000635 0.000001915 41 1 -0.000001417 0.000001970 0.000002186 42 1 0.000000985 -0.000001438 0.000002987 43 1 0.000001492 -0.000002064 -0.000002157 44 1 -0.000000539 0.000000727 0.000004092 45 1 0.000001012 -0.000001439 -0.000002952 46 1 -0.000000621 0.000000903 -0.000001371 47 1 0.000000581 -0.000000764 -0.000003456 48 1 -0.000001093 0.000001596 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 Search for a local minimum. Step number 109 out of a maximum of 270 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 10 11 12 13 14 15 16 17 18 19 109 DE= -2.41D-11 DEPred=-2.93D-12 R= 8.22D+00 Trust test= 8.22D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00257 0.00329 0.00380 0.00633 Eigenvalues --- 0.00667 0.01017 0.01231 0.01480 0.01545 Eigenvalues --- 0.01829 0.01898 0.01924 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02185 0.02197 0.02201 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02268 0.02297 0.02456 Eigenvalues --- 0.02510 0.02514 0.02798 0.03569 0.04037 Eigenvalues --- 0.04904 0.05106 0.05410 0.05629 0.05665 Eigenvalues --- 0.05683 0.05934 0.06332 0.06685 0.06935 Eigenvalues --- 0.07852 0.08501 0.08604 0.09217 0.12526 Eigenvalues --- 0.14065 0.14700 0.15585 0.15967 0.15994 Eigenvalues --- 0.16000 0.16004 0.16010 0.16011 0.16039 Eigenvalues --- 0.16066 0.16096 0.16157 0.16366 0.17198 Eigenvalues --- 0.17843 0.20265 0.21210 0.21854 0.22103 Eigenvalues --- 0.22552 0.22865 0.23121 0.23886 0.24196 Eigenvalues --- 0.24540 0.24758 0.24950 0.25010 0.25285 Eigenvalues --- 0.25429 0.25809 0.25957 0.26564 0.27463 Eigenvalues --- 0.28300 0.28738 0.31069 0.31982 0.32416 Eigenvalues --- 0.33011 0.33878 0.34290 0.34452 0.34460 Eigenvalues --- 0.34547 0.34668 0.34890 0.35196 0.35330 Eigenvalues --- 0.35366 0.35395 0.35467 0.35506 0.35553 Eigenvalues --- 0.35607 0.35898 0.36060 0.36247 0.36665 Eigenvalues --- 0.37209 0.41297 0.42185 0.42374 0.42695 Eigenvalues --- 0.43606 0.44777 0.45138 0.45910 0.46245 Eigenvalues --- 0.46593 0.47019 0.47153 0.47476 0.47713 Eigenvalues --- 0.48631 0.49374 0.49763 0.50514 0.52601 Eigenvalues --- 0.53262 0.53888 0.55582 0.56450 0.61278 Eigenvalues --- 0.63290 0.67274 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.12033171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35255366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004629 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 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D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000046 0.000004 NO Predicted change in Energy=-1.697597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634609 2.626970 2 9 0 -3.562398 -1.014991 1.752425 3 9 0 -6.953967 -0.905609 -1.479312 4 8 0 -0.769888 0.274412 -1.204643 5 7 0 -2.137339 1.986085 0.763335 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854314 2.696413 -0.350232 8 7 0 -3.725082 3.486011 0.631367 9 7 0 8.612470 0.930587 -1.744880 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380404 0.793584 1.067039 13 6 0 -2.971692 -0.418615 -0.466269 14 6 0 -0.802354 -2.536714 -0.889496 15 6 0 0.488937 -1.406941 0.914057 16 6 0 -3.934270 -0.801756 0.468436 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964870 1.078218 19 6 0 -5.274558 -0.972010 0.160036 20 6 0 -4.752580 -0.369371 -2.133829 21 6 0 -3.259333 2.458873 1.324973 22 6 0 2.411235 -1.234811 2.402463 23 6 0 -5.660632 -0.748167 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835234 3.584359 -0.383868 26 6 0 5.139127 -0.645864 1.221775 27 6 0 3.981902 -0.108028 -0.832010 28 6 0 6.341863 -0.258908 0.652606 29 6 0 5.179291 0.280090 -1.412958 30 6 0 6.366927 0.207649 -0.670665 31 6 0 7.604541 0.605925 -1.262779 32 1 0 -1.531697 -2.009326 1.068490 33 1 0 -0.329675 1.063313 1.196389 34 1 0 -1.763209 0.383648 2.000258 35 1 0 -0.133374 -2.135629 -1.652287 36 1 0 -1.793943 -2.674871 -1.328517 37 1 0 -0.424957 -3.511924 -0.571090 38 1 0 -0.984558 1.224239 -1.279159 39 1 0 -2.686342 0.080425 -2.518310 40 1 0 -5.988809 -1.266205 0.920321 41 1 0 -5.089220 -0.205177 -3.151709 42 1 0 -3.685180 2.035980 2.223795 43 1 0 3.094480 -1.210516 3.240058 44 1 0 -2.900058 4.327746 -1.166288 45 1 0 5.137001 -1.019502 2.240730 46 1 0 3.056232 -0.054292 -1.394929 47 1 0 7.263716 -0.320185 1.221959 48 1 0 5.202741 0.640988 -2.436269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546390 4.266723 6.301645 0.000000 5 N 4.998373 3.466345 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686939 3.058256 4.819706 7 N 5.870441 4.594914 6.344750 2.787847 1.350815 8 N 7.094318 4.641364 5.845254 4.734815 2.188177 9 N 9.345411 12.815765 15.676610 9.420778 11.088896 10 C 3.816025 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373022 2.395640 3.814175 12 C 3.593844 2.915784 6.358912 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112570 6.391458 2.828922 4.996974 15 C 1.749285 4.155695 7.834307 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254455 9.944074 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883535 3.513160 5.730102 4.167513 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809512 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622826 11.078320 5.079523 6.601701 25 C 7.016884 5.123138 6.190620 3.986863 2.087489 26 C 4.703081 8.725502 12.393799 6.453748 7.751405 27 C 4.966721 8.026105 10.984006 4.781697 6.661498 28 C 6.077430 9.993781 13.481187 7.369586 8.772065 29 C 6.285472 9.386906 12.191236 5.952827 7.821748 30 C 6.759673 10.293576 13.391769 7.157074 8.805778 31 C 8.184271 11.679869 14.638367 8.381189 10.045606 32 H 2.797564 2.362248 6.091839 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565367 2.075257 34 H 3.292182 2.292312 6.380718 3.357084 2.058581 35 H 4.400365 4.960453 6.932775 2.532554 5.180698 36 H 4.822496 3.921076 5.457002 3.124468 5.120378 37 H 3.893420 4.634321 7.088422 3.854440 5.911095 38 H 5.145708 4.566171 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834337 40 H 6.972099 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762111 5.370549 42 H 5.779751 3.089610 5.748992 4.832830 2.128672 43 H 2.449533 6.823877 11.105706 6.074019 6.612438 44 H 7.958821 6.123922 6.627229 4.579150 3.128667 45 H 4.435731 8.713094 12.650818 6.959608 8.008263 46 H 4.892906 7.391552 10.046688 3.844924 5.982844 47 H 6.781244 10.861348 14.483856 8.413128 9.690668 48 H 7.109329 9.854698 12.292001 6.109302 8.119330 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705921 12.821541 0.000000 10 C 3.190634 2.945205 4.382879 10.306589 0.000000 11 C 2.483552 4.439155 5.825469 10.024958 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631070 3.311404 4.125349 11.732348 1.531776 14 C 3.005330 5.364983 6.865025 10.069397 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151339 4.295957 12.857700 2.570216 17 C 5.440478 3.593330 4.419231 12.084300 2.544849 18 C 1.375787 5.981895 7.792348 6.859242 4.381873 19 C 6.831900 5.041405 4.743098 14.145604 3.860762 20 C 6.782831 4.580414 4.854485 13.433753 3.839953 21 C 6.063978 2.199276 1.324018 12.357158 3.507063 22 C 2.314894 6.420806 7.942123 7.768186 4.752869 23 C 7.360571 5.196235 4.986560 14.383587 4.326882 24 C 2.448881 6.707897 8.676393 5.391769 5.483910 25 C 6.430240 1.323550 1.353589 11.829826 4.039282 26 C 3.734633 7.908870 9.797712 4.832220 6.781081 27 C 2.827772 6.492951 8.628800 4.832619 5.528858 28 C 4.870017 8.770229 10.740961 3.509771 7.875786 29 C 4.211878 7.512629 9.682202 3.509991 6.822325 30 C 5.063325 8.595663 10.690724 2.592111 7.896365 31 C 6.457772 9.729995 11.842425 1.163507 9.212527 32 H 3.327925 4.925528 5.933021 10.929879 2.141533 33 H 2.997229 2.717274 4.209216 9.414385 2.165402 34 H 4.020364 3.298785 3.917583 11.044452 2.202766 35 H 2.764022 5.292033 7.051119 9.268227 2.818814 36 H 4.039421 5.459979 6.747362 11.021167 2.763028 37 H 3.252520 6.374581 7.829931 10.138479 3.497047 38 H 3.751704 1.945939 4.034376 9.612808 1.929712 39 H 5.198542 3.498032 4.753679 11.357117 2.708862 40 H 7.576367 5.866063 5.271766 15.004217 4.724331 41 H 7.518580 5.170311 5.458700 13.820472 4.711520 42 H 6.401225 3.227051 2.154068 12.969367 3.907836 43 H 3.358744 7.255675 8.681534 7.738355 5.765998 44 H 7.142047 2.102564 2.149592 12.017227 4.873374 45 H 4.093714 8.330641 10.071057 5.636206 7.081817 46 H 2.451909 5.724616 7.913648 5.653692 4.736417 47 H 5.836860 9.731912 11.644294 3.490803 8.861389 48 H 4.845711 7.640572 9.859541 3.491151 7.146738 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829224 4.486600 17 C 3.560170 3.635873 1.395881 3.610506 4.890130 18 C 3.665093 4.402282 5.860726 4.277700 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740005 4.792660 2.440234 4.674401 6.151394 21 C 4.803387 2.523904 3.401650 5.991369 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063089 2.795241 5.183847 6.521675 24 C 4.924325 5.525297 6.981924 5.317981 3.577938 25 C 5.570151 3.465557 4.006147 6.469605 6.135780 26 C 6.153825 6.678341 8.287733 6.582854 4.722096 27 C 5.200118 5.759655 6.970130 5.365718 4.115426 28 C 7.343973 7.804672 9.381881 7.655476 5.970183 29 C 6.561704 7.031619 8.235467 6.632380 5.500953 30 C 7.521939 7.961412 9.361826 7.679713 6.298334 31 C 8.895120 9.283992 10.655553 8.982839 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187426 2.617631 34 H 2.745130 1.088800 2.861436 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090986 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703417 3.785472 3.728872 39 H 3.744757 3.881855 2.131041 3.612735 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623025 5.705320 3.426524 5.378745 7.006463 42 H 4.968738 2.862451 3.710869 6.238012 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419517 4.448302 4.798239 7.183159 6.978520 45 H 6.339609 6.865960 8.569703 6.883036 4.849193 46 H 4.546129 5.144309 6.109910 4.615903 3.708379 47 H 8.285433 8.716954 10.374168 8.627440 6.868295 48 H 7.026935 7.458837 8.474964 6.967887 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438153 4.091337 6.838647 4.145982 4.710845 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709290 1.467750 9.231646 9.085137 25 C 4.601338 4.081843 7.278760 5.196791 4.729753 26 C 9.105951 9.076193 2.508231 10.472749 10.449037 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292109 10.056606 3.777494 11.648707 11.439540 29 C 9.368405 8.618608 3.758438 10.645422 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230193 31 C 11.752566 11.064295 5.695749 13.053178 12.426116 32 H 2.755113 3.855744 4.315420 3.988774 4.828912 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909496 4.161982 4.710930 4.189725 5.156942 35 H 4.552306 3.809458 4.074757 5.574073 4.968764 36 H 3.364312 2.985236 5.339777 4.150928 3.836324 37 H 4.554218 4.615820 4.323929 5.523073 5.571904 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346053 4.591611 7.107780 3.979098 5.090574 43 H 7.566524 8.278674 2.219612 8.920998 9.547906 44 H 5.482126 4.606844 7.994549 5.956912 5.141097 45 H 9.245344 9.484009 2.740933 10.617537 10.833432 46 H 7.273097 6.486968 2.665758 8.524211 7.850018 47 H 11.233636 11.093892 4.655401 12.600034 12.476181 48 H 9.695555 8.687900 4.628098 10.914043 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711867 8.834451 0.000000 24 C 7.857934 2.536433 9.744888 0.000000 25 C 2.089669 7.649410 5.229563 7.998838 0.000000 26 C 8.954561 3.030227 11.058679 1.403573 9.168604 27 C 7.979790 3.768084 9.669156 1.403586 7.765816 28 C 10.001069 4.411828 12.147706 2.425106 10.003204 29 C 9.135302 4.951212 10.891637 2.425923 8.729824 30 C 10.085408 5.212706 12.075195 2.799659 9.806334 31 C 11.320496 6.617608 13.334540 4.228263 10.891852 32 H 4.797427 4.233919 4.856193 5.688927 5.924345 33 H 3.247617 3.774728 6.101612 4.628415 3.889821 34 H 2.645932 4.495238 5.140688 5.978554 4.132535 35 H 6.304375 4.871088 5.720394 4.863595 6.451915 36 H 5.961854 5.803233 4.323606 6.375079 6.415186 37 H 6.875984 4.698004 5.949086 5.370868 7.496781 38 H 3.671570 5.579667 5.076560 5.535318 3.129970 39 H 4.555893 7.206187 3.375134 7.309504 4.105553 40 H 4.635729 8.529857 2.164046 9.964687 5.930761 41 H 5.521442 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920713 4.803150 8.245158 3.149570 43 H 7.583066 1.081193 9.807264 2.945889 8.443054 44 H 3.134987 8.478670 5.778043 8.577857 1.081206 45 H 9.134338 2.739036 11.322261 2.164496 9.572908 46 H 7.321217 4.028627 8.747727 2.148060 6.997956 47 H 10.884316 5.077076 13.148077 3.409861 10.945909 48 H 9.437073 5.892746 11.026523 3.411013 8.802546 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810463 6.134054 8.076501 7.512414 8.386173 33 H 5.729723 4.906745 6.823005 6.145799 7.004465 34 H 7.021978 6.424157 8.241435 7.736865 8.559435 35 H 6.186994 4.660420 7.124837 5.841008 6.979143 36 H 7.660830 6.340000 8.715106 7.573963 8.679948 37 H 6.510583 5.574495 7.607193 6.818775 7.744341 38 H 6.873971 5.161454 7.720615 6.237175 7.446345 39 H 8.703659 6.880741 9.574880 7.945429 9.240760 40 H 11.149289 10.189559 12.374643 11.513543 12.544628 41 H 11.132863 9.363531 12.047629 10.425980 11.728995 42 H 9.277108 8.527536 10.405611 9.741046 10.619112 43 H 2.927948 4.311001 4.259807 5.312146 5.292811 44 H 9.750289 8.194462 10.476587 9.039925 10.153711 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301866 0.000000 34 H 9.922276 2.578393 1.778530 0.000000 35 H 8.218464 3.061681 4.287974 4.726966 0.000000 36 H 9.954870 2.501474 4.742705 4.520645 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621858 3.489776 40 H 13.894241 4.521065 6.126064 4.663043 6.454481 41 H 12.859141 5.806979 6.570258 6.160505 5.525878 42 H 11.902061 4.726173 3.641573 2.544433 6.711308 43 H 6.626888 5.172554 4.590393 5.260761 5.933793 44 H 11.144858 6.857486 4.779711 5.184143 7.047408 45 H 4.583158 6.842911 5.942501 7.045535 6.646666 46 H 4.597876 5.562345 4.407759 5.911523 3.817300 47 H 2.673531 8.957457 7.718439 9.087712 8.140888 48 H 2.673378 8.041153 6.631907 8.262775 6.066164 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131075 4.670171 2.395803 0.000000 40 H 4.963719 6.182557 6.006875 4.954178 0.000000 41 H 4.503583 6.272920 4.732644 2.501317 4.303077 42 H 6.195790 7.015674 4.496996 5.225843 4.232042 43 H 6.849299 5.675188 6.556668 8.260945 9.374988 44 H 7.091293 8.242622 3.648785 4.462440 6.722098 45 H 7.969803 6.712218 7.409283 9.222960 11.206604 46 H 5.513260 4.975199 4.239814 5.852972 9.414981 47 H 9.700034 8.515744 8.756418 10.637375 13.289671 48 H 7.821484 7.238546 6.321531 7.909398 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585269 0.000000 44 H 5.411258 4.166685 9.274842 0.000000 45 H 11.589526 9.336334 2.281893 10.236950 0.000000 46 H 8.334112 7.931648 4.777176 7.398102 4.298749 47 H 13.104855 11.244266 4.716772 11.428442 2.459645 48 H 10.351440 10.131996 6.331944 8.992240 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055558938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512910357 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 761. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001251 -0.000001684 -0.000001288 2 9 0.000000834 -0.000001159 0.000001006 3 9 -0.000000622 0.000000903 0.000002581 4 8 -0.000000510 0.000000784 0.000000640 5 7 0.000000396 -0.000000414 0.000002260 6 7 0.000000067 -0.000000196 -0.000001357 7 7 -0.000000155 0.000000211 0.000002563 8 7 0.000000193 -0.000000500 0.000004007 9 7 -0.000000761 0.000001155 -0.000003288 10 6 -0.000000102 0.000000106 0.000000488 11 6 0.000000154 -0.000000292 -0.000000607 12 6 0.000000439 -0.000000756 0.000001154 13 6 -0.000000189 0.000000246 0.000001193 14 6 -0.000000386 0.000000604 -0.000001219 15 6 0.000000432 -0.000000582 -0.000001193 16 6 0.000000245 -0.000000309 0.000001188 17 6 -0.000000772 0.000001108 0.000001436 18 6 0.000000584 -0.000000643 -0.000001750 19 6 0.000000089 -0.000000151 0.000001791 20 6 -0.000000918 0.000001341 0.000001912 21 6 0.000000472 -0.000000859 0.000003061 22 6 0.000001072 -0.000001556 -0.000001891 23 6 -0.000000571 0.000000660 0.000002133 24 6 0.000000182 -0.000000323 -0.000002121 25 6 -0.000000036 0.000000167 0.000003560 26 6 0.000000523 -0.000000749 -0.000002676 27 6 -0.000000346 0.000000492 -0.000001824 28 6 0.000000361 -0.000000369 -0.000003031 29 6 -0.000000625 0.000000922 -0.000002152 30 6 -0.000000298 0.000000443 -0.000002709 31 6 -0.000000583 0.000000820 -0.000002952 32 1 0.000000501 -0.000000711 -0.000000577 33 1 0.000000551 -0.000000804 0.000000833 34 1 0.000000940 -0.000001271 0.000001090 35 1 -0.000000726 0.000001030 -0.000001286 36 1 -0.000000569 0.000000826 -0.000000871 37 1 -0.000000225 0.000000346 -0.000002029 38 1 -0.000000581 0.000000779 0.000001239 39 1 -0.000001149 0.000001587 0.000001272 40 1 0.000000428 -0.000000637 0.000001908 41 1 -0.000001408 0.000001976 0.000002191 42 1 0.000001024 -0.000001471 0.000003005 43 1 0.000001452 -0.000002094 -0.000002128 44 1 -0.000000549 0.000000715 0.000004121 45 1 0.000001044 -0.000001389 -0.000002955 46 1 -0.000000618 0.000000889 -0.000001380 47 1 0.000000554 -0.000000749 -0.000003451 48 1 -0.000001088 0.000001560 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000027 Search for a local minimum. Step number 110 out of a maximum of 270 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 11 12 13 14 15 16 17 18 19 110 DE= 3.18D-12 DEPred=-1.70D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00223 0.00365 0.00400 0.00634 Eigenvalues --- 0.00665 0.01022 0.01280 0.01478 0.01545 Eigenvalues --- 0.01828 0.01896 0.01923 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02179 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02299 0.02458 Eigenvalues --- 0.02510 0.02518 0.02800 0.03561 0.04051 Eigenvalues --- 0.04905 0.05081 0.05401 0.05633 0.05664 Eigenvalues --- 0.05682 0.05929 0.06333 0.06689 0.06933 Eigenvalues --- 0.07858 0.08481 0.08613 0.09229 0.12589 Eigenvalues --- 0.14252 0.14716 0.15598 0.15975 0.15996 Eigenvalues --- 0.16000 0.16004 0.16010 0.16012 0.16039 Eigenvalues --- 0.16063 0.16097 0.16161 0.16360 0.17211 Eigenvalues --- 0.17849 0.20265 0.21215 0.21861 0.22143 Eigenvalues --- 0.22573 0.22858 0.23159 0.23888 0.24190 Eigenvalues --- 0.24548 0.24759 0.24950 0.25010 0.25284 Eigenvalues --- 0.25443 0.25799 0.25964 0.26556 0.27432 Eigenvalues --- 0.28294 0.28725 0.31048 0.31998 0.32424 Eigenvalues --- 0.33045 0.33854 0.34299 0.34453 0.34466 Eigenvalues --- 0.34542 0.34698 0.34889 0.35236 0.35335 Eigenvalues --- 0.35363 0.35405 0.35467 0.35503 0.35554 Eigenvalues --- 0.35630 0.35898 0.36072 0.36249 0.36681 Eigenvalues --- 0.37347 0.41314 0.42192 0.42381 0.42679 Eigenvalues --- 0.43602 0.44911 0.45144 0.45927 0.46266 Eigenvalues --- 0.46603 0.46981 0.47283 0.47497 0.47726 Eigenvalues --- 0.48580 0.49419 0.49760 0.50752 0.52617 Eigenvalues --- 0.53225 0.53870 0.55642 0.56457 0.61324 Eigenvalues --- 0.63363 0.67251 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.89917935D-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: 0.50027 0.49973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002168 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 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-0.00166 D96 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.380256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634602 2.626969 2 9 0 -3.562400 -1.014999 1.752420 3 9 0 -6.953963 -0.905610 -1.479323 4 8 0 -0.769887 0.274425 -1.204635 5 7 0 -2.137347 1.986084 0.763349 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350213 8 7 0 -3.725099 3.486000 0.631381 9 7 0 8.612477 0.930562 -1.744891 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380409 0.793584 1.067048 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536703 -0.889503 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801758 0.468431 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274557 -0.972015 0.160028 20 6 0 -4.752575 -0.369362 -2.133833 21 6 0 -3.259348 2.458861 1.324984 22 6 0 2.411235 -1.234805 2.402463 23 6 0 -5.660628 -0.748165 -1.155025 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835247 3.584360 -0.383849 26 6 0 5.139125 -0.645831 1.221785 27 6 0 3.981912 -0.108066 -0.832025 28 6 0 6.341862 -0.258882 0.652614 29 6 0 5.179301 0.280045 -1.412976 30 6 0 6.366932 0.207637 -0.670671 31 6 0 7.604547 0.605906 -1.262787 32 1 0 -1.531694 -2.009325 1.068486 33 1 0 -0.329681 1.063315 1.196400 34 1 0 -1.763213 0.383643 2.000265 35 1 0 -0.133372 -2.135614 -1.652292 36 1 0 -1.793940 -2.674861 -1.328524 37 1 0 -0.424951 -3.511914 -0.571102 38 1 0 -0.984559 1.224252 -1.279147 39 1 0 -2.686338 0.080440 -2.518308 40 1 0 -5.988809 -1.266215 0.920310 41 1 0 -5.089214 -0.205164 -3.151713 42 1 0 -3.685196 2.035961 2.223801 43 1 0 3.094479 -1.210512 3.240057 44 1 0 -2.900072 4.327750 -1.166265 45 1 0 5.136995 -1.019435 2.240752 46 1 0 3.056245 -0.054355 -1.394952 47 1 0 7.263711 -0.320132 1.221976 48 1 0 5.202755 0.640912 -2.436297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998367 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686939 3.058258 4.819714 7 N 5.870434 4.594913 6.344750 2.787847 1.350815 8 N 7.094313 4.641357 5.845243 4.734813 2.188177 9 N 9.345412 12.815772 15.676610 9.420782 11.088918 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593838 2.915783 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391455 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254459 9.944074 4.298829 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513154 5.730094 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040681 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079524 6.601711 25 C 7.016878 5.123134 6.190615 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751399 27 C 4.966722 8.026115 10.984008 4.781707 6.661532 28 C 6.077430 9.993783 13.481186 7.369583 8.772065 29 C 6.285474 9.386917 12.191237 5.952837 7.821783 30 C 6.759674 10.293583 13.391769 7.157077 8.805797 31 C 8.184272 11.679876 14.638366 8.381193 10.045627 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242711 3.883172 7.410619 2.565366 2.075257 34 H 3.292176 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960452 6.932770 2.532555 5.180698 36 H 4.822498 3.921073 5.456998 3.124471 5.120377 37 H 3.893425 4.634321 7.088420 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779747 3.089601 5.748983 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612437 44 H 7.958815 6.123918 6.627223 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959599 8.008241 46 H 4.892907 7.391566 10.046691 3.844944 5.982897 47 H 6.781244 10.861348 14.483854 8.413122 9.690658 48 H 7.109331 9.854712 12.292003 6.109317 8.119380 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705944 12.821572 0.000000 10 C 3.190637 2.945205 4.382875 10.306595 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381885 1.549781 13 C 4.631072 3.311404 4.125341 11.732352 1.531776 14 C 3.005327 5.364984 6.865020 10.069388 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500763 4.151339 4.295949 12.857705 2.570216 17 C 5.440478 3.593330 4.419223 12.084300 2.544848 18 C 1.375787 5.981899 7.792355 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145607 3.860762 20 C 6.782831 4.580414 4.854475 13.433752 3.839953 21 C 6.063985 2.199277 1.324018 12.357186 3.507060 22 C 2.314894 6.420804 7.942124 7.768188 4.752868 23 C 7.360571 5.196235 4.986549 14.383588 4.326882 24 C 2.448881 6.707906 8.676407 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829854 4.039280 26 C 3.734635 7.908862 9.797707 4.832220 6.781079 27 C 2.827769 6.492988 8.628840 4.832619 5.528869 28 C 4.870018 8.770227 10.740963 3.509772 7.875785 29 C 4.211876 7.512667 9.682246 3.509991 6.822336 30 C 5.063325 8.595681 10.690748 2.592111 7.896370 31 C 6.457771 9.730017 11.842453 1.163507 9.212533 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997238 2.717272 4.209217 9.414404 2.165401 34 H 4.020370 3.298785 3.917583 11.044467 2.202767 35 H 2.764021 5.292034 7.051114 9.268218 2.818814 36 H 4.039419 5.459980 6.747355 11.021158 2.763028 37 H 3.252515 6.374582 7.829926 10.138465 3.497047 38 H 3.751708 1.945940 4.034375 9.612818 1.929712 39 H 5.198542 3.498033 4.753672 11.357116 2.708862 40 H 7.576368 5.866062 5.271756 15.004221 4.724331 41 H 7.518579 5.170311 5.458690 13.820469 4.711520 42 H 6.401232 3.227051 2.154068 12.969394 3.907832 43 H 3.358744 7.255673 8.681536 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017257 4.873372 45 H 4.093719 8.330617 10.071034 5.636205 7.081811 46 H 2.451903 5.724675 7.913707 5.653692 4.736435 47 H 5.836862 9.731899 11.644285 3.490803 8.861386 48 H 4.845708 7.640627 9.859602 3.491151 7.146753 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402286 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183844 6.521675 24 C 4.924325 5.525306 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678337 8.287731 6.582861 4.722098 27 C 5.200115 5.759682 6.970137 5.365700 4.115425 28 C 7.343975 7.804672 9.381881 7.655479 5.970184 29 C 6.561701 7.031645 8.235474 6.632363 5.500952 30 C 7.521938 7.961425 9.361829 7.679707 6.298334 31 C 8.895119 9.284007 10.655556 8.982831 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522898 1.090986 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710861 6.238006 5.567080 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339614 6.865943 8.569699 6.883053 4.849197 46 H 4.546124 5.144351 6.109922 4.615873 3.708376 47 H 8.285436 8.716947 10.374166 8.627448 6.868296 48 H 7.026930 7.458873 8.474973 6.967862 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091331 6.838654 4.145974 4.710837 22 C 6.647815 7.242810 1.373360 8.010554 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085137 25 C 4.601333 4.081838 7.278766 5.196786 4.729747 26 C 9.105951 9.076190 2.508231 10.472749 10.449035 27 C 8.052225 7.459987 2.478453 9.349480 8.834831 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368413 8.618611 3.758438 10.645427 9.979154 30 C 10.413030 9.855471 4.267171 11.730554 11.230192 31 C 11.752571 11.064296 5.695749 13.053181 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610855 5.446873 5.718830 34 H 2.909498 4.161984 4.710934 4.189727 5.156944 35 H 4.552304 3.809455 4.074757 5.574070 4.968759 36 H 3.364309 2.985235 5.339777 4.150923 3.836322 37 H 4.554217 4.615819 4.323926 5.523072 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591603 7.107787 3.979088 5.090565 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482121 4.606840 7.994554 5.956906 5.141091 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273108 6.486974 2.665757 8.524219 7.850022 47 H 11.233635 11.093888 4.655401 12.600033 12.476177 48 H 9.695565 8.687905 4.628098 10.914051 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857947 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229557 7.998849 0.000000 26 C 8.954558 3.030226 11.058678 1.403573 9.168597 27 C 7.979827 3.768086 9.669159 1.403586 7.765856 28 C 10.001072 4.411828 12.147705 2.425106 10.003203 29 C 9.135341 4.951214 10.891640 2.425923 8.729866 30 C 10.085431 5.212708 12.075196 2.799659 9.806356 31 C 11.320521 6.617610 13.334541 4.228263 10.891878 32 H 4.797423 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628426 3.889821 34 H 2.645932 4.495237 5.140690 5.978562 4.132535 35 H 6.304372 4.871090 5.720389 4.863592 6.451912 36 H 5.961847 5.803233 4.323602 6.375076 6.415183 37 H 6.875980 4.698006 5.949084 5.370862 7.496779 38 H 3.671569 5.579663 5.076560 5.535322 3.129970 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635721 8.529859 2.164046 9.964690 5.930756 41 H 5.521436 9.389663 2.146654 9.745893 5.205951 42 H 1.080770 6.920716 4.803141 8.245171 3.149570 43 H 7.583068 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778037 8.577868 1.081206 45 H 9.134317 2.739033 11.322259 2.164496 9.572883 46 H 7.321271 4.028630 8.747732 2.148060 6.998017 47 H 10.884308 5.077075 13.148075 3.409861 10.945897 48 H 9.437127 5.892749 11.026527 3.411013 8.802608 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729717 4.906779 6.823005 6.145831 7.004482 34 H 7.021974 6.424181 8.241435 7.736889 8.559448 35 H 6.187002 4.660402 7.124842 5.840990 6.979137 36 H 7.660837 6.339984 8.715109 7.573947 8.679942 37 H 6.510592 5.574468 7.607197 6.818749 7.744330 38 H 6.873964 5.161475 7.720611 6.237196 7.446353 39 H 8.703656 6.880744 9.574877 7.945431 9.240759 40 H 11.149290 10.189566 12.374644 11.513549 12.544632 41 H 11.132860 9.363530 12.047626 10.425979 11.728992 42 H 9.277105 8.527571 10.405615 9.741083 10.619135 43 H 2.927945 4.311007 4.259807 5.312152 5.292815 44 H 9.750280 8.194503 10.476586 9.039969 10.153734 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319183 3.301866 0.000000 34 H 9.922290 2.578393 1.778530 0.000000 35 H 8.218456 3.061681 4.287976 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520644 1.775697 37 H 9.050287 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308759 4.507652 4.621860 3.489773 40 H 13.894246 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806980 6.570257 6.160507 5.525873 42 H 11.902086 4.726168 3.641576 2.544433 6.711304 43 H 6.626892 5.172553 4.590392 5.260760 5.933795 44 H 11.144885 6.857484 4.779710 5.184143 7.047406 45 H 4.583158 6.842917 5.942480 7.045519 6.646684 46 H 4.597876 5.562339 4.407810 5.911558 3.817265 47 H 2.673531 8.957460 7.718431 9.087705 8.140898 48 H 2.673378 8.041149 6.631951 8.262808 6.066137 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131076 4.670171 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195781 7.015668 4.496994 5.225837 4.232031 43 H 6.849299 5.675189 6.556664 8.260942 9.374991 44 H 7.091291 8.242620 3.648785 4.462437 6.722093 45 H 7.969819 6.712243 7.409268 9.222955 11.206604 46 H 5.513234 4.975155 4.239852 5.852978 9.414990 47 H 9.700043 8.515757 8.756409 10.637370 13.289670 48 H 7.821461 7.238508 6.321562 7.909402 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411252 4.166685 9.274841 0.000000 45 H 11.589524 9.336316 2.281884 10.236923 0.000000 46 H 8.334113 7.931697 4.777183 7.398165 4.298749 47 H 13.104851 11.244260 4.716770 11.428428 2.459644 48 H 10.351440 10.132046 6.331951 8.992306 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054813878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512165110 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3218 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001195 -0.000001687 -0.000001402 2 9 0.000000813 -0.000001156 0.000000982 3 9 -0.000000639 0.000000897 0.000002587 4 8 -0.000000527 0.000000775 0.000000560 5 7 0.000000450 -0.000000474 0.000002108 6 7 0.000000100 -0.000000180 -0.000001339 7 7 -0.000000270 0.000000193 0.000002672 8 7 0.000000204 -0.000000326 0.000003887 9 7 -0.000000706 0.000001180 -0.000003291 10 6 -0.000000023 0.000000066 0.000000573 11 6 0.000000208 -0.000000220 -0.000000573 12 6 0.000000467 -0.000000689 0.000001163 13 6 -0.000000158 0.000000270 0.000001092 14 6 -0.000000381 0.000000557 -0.000001221 15 6 0.000000374 -0.000000612 -0.000001086 16 6 0.000000224 -0.000000351 0.000001351 17 6 -0.000000823 0.000001104 0.000001379 18 6 0.000000584 -0.000000678 -0.000001744 19 6 0.000000041 -0.000000146 0.000001755 20 6 -0.000000965 0.000001318 0.000001952 21 6 0.000000619 -0.000000949 0.000003127 22 6 0.000001098 -0.000001537 -0.000001891 23 6 -0.000000483 0.000000703 0.000002073 24 6 0.000000182 -0.000000315 -0.000002141 25 6 -0.000000063 0.000000136 0.000003584 26 6 0.000000594 -0.000000769 -0.000002711 27 6 -0.000000322 0.000000557 -0.000001845 28 6 0.000000337 -0.000000360 -0.000003132 29 6 -0.000000539 0.000000928 -0.000002059 30 6 -0.000000203 0.000000476 -0.000002743 31 6 -0.000000845 0.000000744 -0.000002879 32 1 0.000000496 -0.000000708 -0.000000573 33 1 0.000000529 -0.000000795 0.000000852 34 1 0.000000907 -0.000001308 0.000001081 35 1 -0.000000720 0.000001043 -0.000001288 36 1 -0.000000582 0.000000824 -0.000000882 37 1 -0.000000228 0.000000348 -0.000002033 38 1 -0.000000577 0.000000780 0.000001253 39 1 -0.000001126 0.000001580 0.000001291 40 1 0.000000435 -0.000000635 0.000001922 41 1 -0.000001400 0.000001972 0.000002205 42 1 0.000000972 -0.000001474 0.000003047 43 1 0.000001481 -0.000002074 -0.000002135 44 1 -0.000000557 0.000000718 0.000004119 45 1 0.000001027 -0.000001444 -0.000002932 46 1 -0.000000626 0.000000912 -0.000001381 47 1 0.000000534 -0.000000779 -0.000003456 48 1 -0.000001109 0.000001583 -0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004119 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000034 Search for a local minimum. Step number 111 out of a maximum of 270 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 12 13 14 15 16 17 18 19 111 DE= -2.36D-11 DEPred=-1.38D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00278 0.00304 0.00392 0.00637 Eigenvalues --- 0.00668 0.01017 0.01223 0.01485 0.01546 Eigenvalues --- 0.01829 0.01895 0.01923 0.02053 0.02063 Eigenvalues --- 0.02124 0.02131 0.02166 0.02173 0.02179 Eigenvalues --- 0.02185 0.02197 0.02201 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02268 0.02299 0.02453 Eigenvalues --- 0.02510 0.02514 0.02798 0.03581 0.04035 Eigenvalues --- 0.04901 0.05057 0.05368 0.05629 0.05661 Eigenvalues --- 0.05683 0.05932 0.06325 0.06634 0.06961 Eigenvalues --- 0.07860 0.08497 0.08616 0.09217 0.12478 Eigenvalues --- 0.14007 0.14693 0.15515 0.15971 0.15995 Eigenvalues --- 0.16000 0.16004 0.16011 0.16011 0.16038 Eigenvalues --- 0.16059 0.16099 0.16155 0.16357 0.17201 Eigenvalues --- 0.17833 0.20250 0.21215 0.21810 0.22035 Eigenvalues --- 0.22518 0.22851 0.23113 0.23886 0.24185 Eigenvalues --- 0.24520 0.24759 0.24953 0.25012 0.25272 Eigenvalues --- 0.25447 0.25800 0.25952 0.26540 0.27445 Eigenvalues --- 0.28308 0.28724 0.31028 0.31963 0.32342 Eigenvalues --- 0.33037 0.33809 0.34284 0.34453 0.34455 Eigenvalues --- 0.34551 0.34711 0.34895 0.35173 0.35334 Eigenvalues --- 0.35364 0.35407 0.35470 0.35493 0.35554 Eigenvalues --- 0.35598 0.35898 0.36066 0.36229 0.36668 Eigenvalues --- 0.37386 0.41246 0.42032 0.42342 0.42743 Eigenvalues --- 0.43619 0.44823 0.45136 0.45938 0.46224 Eigenvalues --- 0.46586 0.46718 0.47176 0.47451 0.47709 Eigenvalues --- 0.48434 0.49321 0.49756 0.50493 0.52629 Eigenvalues --- 0.53071 0.53869 0.55444 0.56433 0.61267 Eigenvalues --- 0.63241 0.67121 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.73838115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69609885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 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-0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.936140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634610 2.626971 2 9 0 -3.562398 -1.014986 1.752427 3 9 0 -6.953968 -0.905611 -1.479309 4 8 0 -0.769888 0.274409 -1.204645 5 7 0 -2.137337 1.986086 0.763331 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854312 2.696412 -0.350237 8 7 0 -3.725081 3.486011 0.631360 9 7 0 8.612468 0.930593 -1.744878 10 6 0 -1.497532 -0.216582 -0.102435 11 6 0 -0.873335 -1.583193 0.304561 12 6 0 -1.380403 0.793585 1.067037 13 6 0 -2.971692 -0.418615 -0.466268 14 6 0 -0.802355 -2.536716 -0.889493 15 6 0 0.488936 -1.406941 0.914058 16 6 0 -3.934270 -0.801754 0.468438 17 6 0 -3.417887 -0.209616 -1.772298 18 6 0 2.655410 -0.964871 1.078218 19 6 0 -5.274558 -0.972008 0.160039 20 6 0 -4.752580 -0.369375 -2.133828 21 6 0 -3.259332 2.458874 1.324968 22 6 0 2.411235 -1.234813 2.402464 23 6 0 -5.660632 -0.748168 -1.155015 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835232 3.584358 -0.383875 26 6 0 5.139129 -0.645878 1.221770 27 6 0 3.981899 -0.108012 -0.832004 28 6 0 6.341865 -0.258921 0.652602 29 6 0 5.179287 0.280107 -1.412952 30 6 0 6.366926 0.207652 -0.670663 31 6 0 7.604539 0.605930 -1.262777 32 1 0 -1.531698 -2.009324 1.068493 33 1 0 -0.329674 1.063314 1.196386 34 1 0 -1.763207 0.383652 2.000257 35 1 0 -0.133374 -2.135633 -1.652284 36 1 0 -1.793944 -2.674872 -1.328514 37 1 0 -0.424959 -3.511926 -0.571085 38 1 0 -0.984558 1.224236 -1.279162 39 1 0 -2.686342 0.080419 -2.518311 40 1 0 -5.988809 -1.266201 0.920325 41 1 0 -5.089221 -0.205184 -3.151708 42 1 0 -3.685180 2.035982 2.223790 43 1 0 3.094480 -1.210517 3.240058 44 1 0 -2.900056 4.327743 -1.166296 45 1 0 5.137005 -1.019529 2.240721 46 1 0 3.056227 -0.054266 -1.394919 47 1 0 7.263719 -0.320209 1.221951 48 1 0 5.202736 0.641017 -2.436258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466344 6.049072 2.944942 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819705 7 N 5.870443 4.594913 6.344751 2.787847 1.350815 8 N 7.094321 4.641361 5.845252 4.734814 2.188177 9 N 9.345410 12.815763 15.676609 9.420776 11.088890 10 C 3.816026 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254455 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883538 3.513157 5.730101 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622825 11.078320 5.079523 6.601699 25 C 7.016887 5.123136 6.190621 3.986863 2.087489 26 C 4.703081 8.725503 12.393799 6.453750 7.751410 27 C 4.966720 8.026102 10.984005 4.781693 6.661486 28 C 6.077430 9.993781 13.481187 7.369588 8.772069 29 C 6.285472 9.386903 12.191235 5.952823 7.821737 30 C 6.759672 10.293575 13.391768 7.157073 8.805774 31 C 8.184270 11.679867 14.638366 8.381188 10.045601 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565367 2.075257 34 H 3.292184 2.292312 6.380719 3.357084 2.058581 35 H 4.400364 4.960455 6.932775 2.532555 5.180698 36 H 4.822495 3.921078 5.457001 3.124467 5.120378 37 H 3.893418 4.634323 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341149 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331554 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779754 3.089606 5.748990 4.832828 2.128672 43 H 2.449533 6.823878 11.105706 6.074021 6.612440 44 H 7.958824 6.123920 6.627230 4.579149 3.128667 45 H 4.435732 8.713097 12.650818 6.959612 8.008274 46 H 4.892905 7.391547 10.046686 3.844917 5.982824 47 H 6.781245 10.861350 14.483857 8.413131 9.690676 48 H 7.109328 9.854694 12.291999 6.109296 8.119313 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705915 12.821535 0.000000 10 C 3.190633 2.945205 4.382878 10.306587 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570202 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311404 4.125347 11.732347 1.531776 14 C 3.005330 5.364983 6.865024 10.069399 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500760 4.151339 4.295955 12.857699 2.570216 17 C 5.440478 3.593331 4.419230 12.084299 2.544849 18 C 1.375787 5.981895 7.792348 6.859241 4.381873 19 C 6.831900 5.041406 4.743096 14.145603 3.860762 20 C 6.782831 4.580416 4.854484 13.433752 3.839953 21 C 6.063976 2.199276 1.324018 12.357153 3.507062 22 C 2.314894 6.420808 7.942125 7.768186 4.752870 23 C 7.360570 5.196237 4.986558 14.383586 4.326882 24 C 2.448881 6.707895 8.676392 5.391769 5.483910 25 C 6.430238 1.323550 1.353589 11.829819 4.039281 26 C 3.734632 7.908876 9.797719 4.832220 6.781083 27 C 2.827773 6.492939 8.628788 4.832618 5.528854 28 C 4.870017 8.770233 10.740966 3.509771 7.875787 29 C 4.211879 7.512617 9.682190 3.509991 6.822321 30 C 5.063325 8.595659 10.690720 2.592111 7.896363 31 C 6.457771 9.729990 11.842419 1.163507 9.212525 32 H 3.327925 4.925528 5.933020 10.929879 2.141533 33 H 2.997227 2.717273 4.209216 9.414379 2.165401 34 H 4.020362 3.298785 3.917584 11.044447 2.202766 35 H 2.764023 5.292033 7.051118 9.268229 2.818815 36 H 4.039422 5.459979 6.747360 11.021168 2.763028 37 H 3.252521 6.374581 7.829930 10.138483 3.497047 38 H 3.751703 1.945938 4.034375 9.612805 1.929712 39 H 5.198541 3.498034 4.753678 11.357116 2.708862 40 H 7.576366 5.866063 5.271763 15.004216 4.724331 41 H 7.518579 5.170313 5.458699 13.820471 4.711520 42 H 6.401223 3.227051 2.154068 12.969362 3.907834 43 H 3.358744 7.255678 8.681538 7.738354 5.765999 44 H 7.142046 2.102564 2.149592 12.017221 4.873373 45 H 4.093713 8.330653 10.071072 5.636206 7.081820 46 H 2.451911 5.724594 7.913627 5.653692 4.736410 47 H 5.836859 9.731920 11.644305 3.490802 8.861391 48 H 4.845712 7.640553 9.859522 3.491151 7.146733 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402281 5.860726 4.277700 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803387 2.523904 3.401648 5.991368 5.400268 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577938 25 C 5.570150 3.465557 4.006146 6.469605 6.135780 26 C 6.153824 6.678345 8.287734 6.582851 4.722096 27 C 5.200119 5.759646 6.970127 5.365724 4.115427 28 C 7.343973 7.804674 9.381882 7.655473 5.970182 29 C 6.561705 7.031610 8.235465 6.632385 5.500954 30 C 7.521939 7.961408 9.361825 7.679715 6.298334 31 C 8.895120 9.283987 10.655551 8.982840 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861436 4.219294 3.075419 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418016 2.703417 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968737 2.862451 3.710866 6.238011 5.567079 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419517 4.448302 4.798238 7.183159 6.978520 45 H 6.339607 6.865968 8.569705 6.883029 4.849192 46 H 4.546131 5.144294 6.109906 4.615914 3.708380 47 H 8.285432 8.716959 10.374170 8.627435 6.868294 48 H 7.026936 7.458824 8.474960 6.967896 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438150 4.091336 6.838647 4.145979 4.710844 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601336 4.081844 7.278760 5.196790 4.729753 26 C 9.105952 9.076194 2.508231 10.472750 10.449038 27 C 8.052215 7.459981 2.478453 9.349472 8.834828 28 C 10.292110 10.056606 3.777494 11.648707 11.439541 29 C 9.368403 8.618606 3.758438 10.645420 9.979152 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695748 13.053177 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161983 4.710928 4.189726 5.156943 35 H 4.552308 3.809458 4.074757 5.574074 4.968764 36 H 3.364313 2.985234 5.339777 4.150928 3.836323 37 H 4.554219 4.615819 4.323929 5.523073 5.571903 38 H 3.982404 2.867091 4.857859 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346050 4.591609 7.107780 3.979095 5.090572 43 H 7.566524 8.278674 2.219611 8.920998 9.547907 44 H 5.482125 4.606845 7.994549 5.956911 5.141097 45 H 9.245346 9.484010 2.740932 10.617539 10.833432 46 H 7.273093 6.486964 2.665758 8.524208 7.850015 47 H 11.233638 11.093893 4.655401 12.600035 12.476182 48 H 9.695551 8.687897 4.628097 10.914040 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711865 8.834451 0.000000 24 C 7.857933 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229563 7.998836 0.000000 26 C 8.954568 3.030228 11.058680 1.403573 9.168611 27 C 7.979779 3.768083 9.669154 1.403586 7.765803 28 C 10.001073 4.411828 12.147706 2.425106 10.003209 29 C 9.135290 4.951211 10.891636 2.425922 8.729811 30 C 10.085405 5.212706 12.075195 2.799659 9.806329 31 C 11.320491 6.617607 13.334540 4.228262 10.891846 32 H 4.797426 4.233918 4.856192 5.688927 5.924344 33 H 3.247618 3.774731 6.101612 4.628413 3.889821 34 H 2.645932 4.495238 5.140689 5.978551 4.132535 35 H 6.304374 4.871088 5.720394 4.863595 6.451914 36 H 5.961852 5.803232 4.323605 6.375079 6.415184 37 H 6.875983 4.698003 5.949084 5.370870 7.496780 38 H 3.671569 5.579668 5.076560 5.535318 3.129970 39 H 4.555892 7.206188 3.375134 7.309504 4.105554 40 H 4.635727 8.529857 2.164046 9.964687 5.930760 41 H 5.521442 9.389664 2.146654 9.745895 5.205958 42 H 1.080770 6.920715 4.803148 8.245157 3.149570 43 H 7.583069 1.081193 9.807264 2.945889 8.443057 44 H 3.134987 8.478673 5.778043 8.577856 1.081206 45 H 9.134351 2.739038 11.322262 2.164496 9.572922 46 H 7.321198 4.028625 8.747724 2.148060 6.997934 47 H 10.884325 5.077077 13.148078 3.409861 10.945919 48 H 9.437055 5.892745 11.026521 3.411012 8.802525 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076500 7.512415 8.386173 33 H 5.729728 4.906733 6.823007 6.145788 7.004461 34 H 7.021980 6.424149 8.241435 7.736856 8.559430 35 H 6.186990 4.660427 7.124834 5.841014 6.979145 36 H 7.660827 6.340005 8.715104 7.573968 8.679949 37 H 6.510578 5.574505 7.607190 6.818785 7.744344 38 H 6.873974 5.161447 7.720617 6.237168 7.446343 39 H 8.703660 6.880740 9.574881 7.945427 9.240760 40 H 11.149290 10.189557 12.374643 11.513541 12.544627 41 H 11.132864 9.363530 12.047629 10.425979 11.728994 42 H 9.277114 8.527526 10.405615 9.741035 10.619109 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750296 8.194449 10.476592 9.039911 10.153707 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301867 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501474 4.742705 4.520645 1.775697 37 H 9.050304 2.484129 4.905696 4.855743 1.774315 38 H 8.611338 4.033207 2.565756 3.473826 3.486037 39 H 10.380499 4.308757 4.507653 4.621859 3.489775 40 H 13.894240 4.521065 6.126064 4.663044 6.454482 41 H 12.859141 5.806978 6.570258 6.160507 5.525877 42 H 11.902056 4.726172 3.641574 2.544434 6.711307 43 H 6.626887 5.172554 4.590396 5.260761 5.933792 44 H 11.144852 6.857486 4.779710 5.184144 7.047407 45 H 4.583158 6.842909 5.942511 7.045542 6.646658 46 H 4.597876 5.562347 4.407739 5.911509 3.817313 47 H 2.673530 8.957456 7.718446 9.087715 8.140883 48 H 2.673378 8.041155 6.631892 8.262763 6.066174 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963720 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732645 2.501317 4.303076 42 H 6.195788 7.015672 4.496995 5.225842 4.232038 43 H 6.849298 5.675187 6.556670 8.260946 9.374988 44 H 7.091292 8.242621 3.648785 4.462442 6.722097 45 H 7.969796 6.712207 7.409290 9.222961 11.206606 46 H 5.513270 4.975216 4.239800 5.852969 9.414978 47 H 9.700030 8.515738 8.756423 10.637376 13.289672 48 H 7.821493 7.238560 6.321520 7.909396 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411260 4.166686 9.274845 0.000000 45 H 11.589527 9.336347 2.281898 10.236964 0.000000 46 H 8.334111 7.931630 4.777174 7.398079 4.298749 47 H 13.104856 11.244274 4.716774 11.428452 2.459645 48 H 10.351439 10.131980 6.331941 8.992218 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056688552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514039865 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1443 408. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001254 -0.000001685 -0.000001298 2 9 0.000000827 -0.000001150 0.000000962 3 9 -0.000000708 0.000000894 0.000002558 4 8 -0.000000447 0.000000759 0.000000607 5 7 0.000000215 -0.000000401 0.000002410 6 7 0.000000092 -0.000000175 -0.000001355 7 7 -0.000000041 0.000000209 0.000002478 8 7 0.000000300 -0.000000632 0.000004027 9 7 -0.000000848 0.000001134 -0.000003229 10 6 -0.000000182 0.000000010 0.000000534 11 6 0.000000109 -0.000000204 -0.000000682 12 6 0.000000495 -0.000000802 0.000001129 13 6 -0.000000261 0.000000259 0.000001132 14 6 -0.000000393 0.000000578 -0.000001221 15 6 0.000000518 -0.000000586 -0.000001142 16 6 0.000000284 -0.000000311 0.000001189 17 6 -0.000000687 0.000001101 0.000001541 18 6 0.000000471 -0.000000664 -0.000001793 19 6 0.000000095 -0.000000145 0.000001783 20 6 -0.000000961 0.000001332 0.000001892 21 6 0.000000521 -0.000000817 0.000003036 22 6 0.000001080 -0.000001571 -0.000001836 23 6 -0.000000478 0.000000668 0.000002188 24 6 0.000000225 -0.000000329 -0.000002110 25 6 -0.000000185 0.000000260 0.000003601 26 6 0.000000556 -0.000000751 -0.000002685 27 6 -0.000000387 0.000000507 -0.000001835 28 6 0.000000286 -0.000000392 -0.000002990 29 6 -0.000000632 0.000000914 -0.000002151 30 6 -0.000000314 0.000000438 -0.000002680 31 6 -0.000000397 0.000000875 -0.000003083 32 1 0.000000497 -0.000000716 -0.000000552 33 1 0.000000568 -0.000000785 0.000000845 34 1 0.000000912 -0.000001276 0.000001071 35 1 -0.000000729 0.000001035 -0.000001271 36 1 -0.000000564 0.000000823 -0.000000871 37 1 -0.000000221 0.000000343 -0.000002037 38 1 -0.000000594 0.000000815 0.000001230 39 1 -0.000001149 0.000001586 0.000001275 40 1 0.000000434 -0.000000636 0.000001910 41 1 -0.000001413 0.000001982 0.000002175 42 1 0.000001045 -0.000001432 0.000002951 43 1 0.000001458 -0.000002084 -0.000002131 44 1 -0.000000539 0.000000712 0.000004113 45 1 0.000001033 -0.000001390 -0.000002941 46 1 -0.000000622 0.000000882 -0.000001388 47 1 0.000000567 -0.000000744 -0.000003438 48 1 -0.000001092 0.000001563 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 112 out of a maximum of 270 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 13 14 15 16 17 18 19 112 DE= 5.55D-11 DEPred=-9.94D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00217 0.00365 0.00424 0.00634 Eigenvalues --- 0.00666 0.01022 0.01315 0.01483 0.01547 Eigenvalues --- 0.01827 0.01898 0.01923 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02304 0.02455 Eigenvalues --- 0.02509 0.02518 0.02800 0.03564 0.04049 Eigenvalues --- 0.04904 0.05063 0.05381 0.05631 0.05663 Eigenvalues --- 0.05683 0.05928 0.06330 0.06642 0.06967 Eigenvalues --- 0.07861 0.08484 0.08627 0.09230 0.12556 Eigenvalues --- 0.14222 0.14718 0.15560 0.15975 0.15999 Eigenvalues --- 0.16000 0.16005 0.16011 0.16012 0.16038 Eigenvalues --- 0.16064 0.16100 0.16160 0.16355 0.17206 Eigenvalues --- 0.17849 0.20252 0.21270 0.21859 0.22091 Eigenvalues --- 0.22576 0.22859 0.23172 0.23918 0.24192 Eigenvalues --- 0.24529 0.24765 0.24955 0.25010 0.25279 Eigenvalues --- 0.25444 0.25796 0.25981 0.26613 0.27428 Eigenvalues --- 0.28300 0.28721 0.31033 0.32011 0.32408 Eigenvalues --- 0.33037 0.33852 0.34285 0.34452 0.34464 Eigenvalues --- 0.34551 0.34694 0.34892 0.35227 0.35335 Eigenvalues --- 0.35365 0.35410 0.35468 0.35496 0.35553 Eigenvalues --- 0.35616 0.35898 0.36073 0.36258 0.36679 Eigenvalues --- 0.37345 0.41366 0.42060 0.42372 0.42829 Eigenvalues --- 0.43633 0.44916 0.45203 0.45940 0.46268 Eigenvalues --- 0.46606 0.46866 0.47259 0.47470 0.47732 Eigenvalues --- 0.48477 0.49415 0.49756 0.50488 0.52603 Eigenvalues --- 0.53265 0.53928 0.55632 0.56429 0.61316 Eigenvalues --- 0.63354 0.67068 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.28926926D-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: 0.44075 0.55925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001611 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.128497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634607 2.626970 2 9 0 -3.562399 -1.014992 1.752424 3 9 0 -6.953965 -0.905610 -1.479316 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137342 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350224 8 7 0 -3.725091 3.486004 0.631370 9 7 0 8.612472 0.930577 -1.744885 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583191 0.304559 12 6 0 -1.380406 0.793585 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536709 -0.889499 15 6 0 0.488937 -1.406939 0.914056 16 6 0 -3.934270 -0.801756 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160033 20 6 0 -4.752577 -0.369368 -2.133831 21 6 0 -3.259341 2.458867 1.324976 22 6 0 2.411235 -1.234810 2.402463 23 6 0 -5.660630 -0.748166 -1.155021 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584358 -0.383861 26 6 0 5.139126 -0.645852 1.221778 27 6 0 3.981906 -0.108042 -0.832015 28 6 0 6.341863 -0.258899 0.652609 29 6 0 5.179294 0.280073 -1.412965 30 6 0 6.366929 0.207644 -0.670667 31 6 0 7.604543 0.605918 -1.262782 32 1 0 -1.531696 -2.009325 1.068489 33 1 0 -0.329677 1.063315 1.196393 34 1 0 -1.763210 0.383647 2.000262 35 1 0 -0.133373 -2.135623 -1.652289 36 1 0 -1.793942 -2.674866 -1.328520 37 1 0 -0.424955 -3.511920 -0.571094 38 1 0 -0.984558 1.224245 -1.279154 39 1 0 -2.686339 0.080430 -2.518309 40 1 0 -5.988809 -1.266208 0.920317 41 1 0 -5.089217 -0.205173 -3.151710 42 1 0 -3.685189 2.035970 2.223795 43 1 0 3.094480 -1.210516 3.240057 44 1 0 -2.900065 4.327746 -1.166280 45 1 0 5.136999 -1.019478 2.240738 46 1 0 3.056236 -0.054314 -1.394937 47 1 0 7.263714 -0.320167 1.221965 48 1 0 5.202746 0.640961 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546388 4.266723 6.301645 0.000000 5 N 4.998372 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819709 7 N 5.870439 4.594913 6.344750 2.787847 1.350815 8 N 7.094317 4.641357 5.845246 4.734813 2.188177 9 N 9.345411 12.815767 15.676609 9.420779 11.088904 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112570 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558642 21 C 5.883534 3.513154 5.730096 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601705 25 C 7.016883 5.123134 6.190617 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453746 7.751403 27 C 4.966721 8.026108 10.984006 4.781700 6.661511 28 C 6.077430 9.993782 13.481186 7.369585 8.772066 29 C 6.285473 9.386910 12.191236 5.952830 7.821761 30 C 6.759673 10.293578 13.391769 7.157075 8.805785 31 C 8.184271 11.679872 14.638366 8.381190 10.045614 32 H 2.797565 2.362249 6.091839 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292312 6.380720 3.357084 2.058581 35 H 4.400366 4.960453 6.932772 2.532555 5.180698 36 H 4.822497 3.921075 5.456999 3.124469 5.120378 37 H 3.893422 4.634322 7.088420 3.854440 5.911095 38 H 5.145707 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779751 3.089602 5.748985 4.832827 2.128672 43 H 2.449533 6.823879 11.105706 6.074018 6.612439 44 H 7.958820 6.123918 6.627225 4.579149 3.128667 45 H 4.435731 8.713094 12.650818 6.959605 8.008256 46 H 4.892906 7.391557 10.046689 3.844931 5.982863 47 H 6.781244 10.861348 14.483855 8.413126 9.690665 48 H 7.109330 9.854703 12.292001 6.109307 8.119348 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984060 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381874 1.549781 13 C 4.631070 3.311404 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151339 4.295950 12.857701 2.570216 17 C 5.440478 3.593330 4.419225 12.084299 2.544848 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041405 4.743090 14.145605 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063980 2.199277 1.324018 12.357170 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360571 5.196236 4.986552 14.383586 4.326882 24 C 2.448881 6.707901 8.676400 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829837 4.039280 26 C 3.734634 7.908868 9.797712 4.832220 6.781080 27 C 2.827771 6.492965 8.628816 4.832619 5.528862 28 C 4.870018 8.770229 10.740964 3.509771 7.875786 29 C 4.211877 7.512643 9.682219 3.509991 6.822329 30 C 5.063325 8.595670 10.690735 2.592111 7.896367 31 C 6.457771 9.730003 11.842437 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997232 2.717273 4.209217 9.414391 2.165401 34 H 4.020366 3.298785 3.917583 11.044457 2.202766 35 H 2.764022 5.292034 7.051115 9.268223 2.818814 36 H 4.039421 5.459980 6.747357 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138473 3.497047 38 H 3.751706 1.945939 4.034375 9.612811 1.929712 39 H 5.198541 3.498034 4.753674 11.357116 2.708862 40 H 7.576367 5.866063 5.271757 15.004218 4.724331 41 H 7.518579 5.170312 5.458693 13.820469 4.711520 42 H 6.401227 3.227051 2.154068 12.969378 3.907832 43 H 3.358744 7.255676 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017240 4.873372 45 H 4.093716 8.330633 10.071051 5.636205 7.081815 46 H 2.451906 5.724637 7.913670 5.653692 4.736423 47 H 5.836860 9.731908 11.644294 3.490803 8.861388 48 H 4.845710 7.640592 9.859565 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525300 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153826 6.678340 8.287732 6.582857 4.722097 27 C 5.200117 5.759665 6.970132 5.365711 4.115426 28 C 7.343974 7.804672 9.381881 7.655477 5.970183 29 C 6.561703 7.031628 8.235470 6.632373 5.500953 30 C 7.521939 7.961417 9.361827 7.679711 6.298334 31 C 8.895119 9.283997 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710863 6.238008 5.567079 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339611 6.865954 8.569702 6.883042 4.849195 46 H 4.546127 5.144324 6.109914 4.615892 3.708378 47 H 8.285434 8.716952 10.374167 8.627443 6.868295 48 H 7.026933 7.458850 8.474966 6.967878 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838651 4.145975 4.710839 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601334 4.081840 7.278763 5.196787 4.729749 26 C 9.105951 9.076192 2.508231 10.472750 10.449036 27 C 8.052220 7.459984 2.478453 9.349476 8.834829 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368408 8.618608 3.758438 10.645424 9.979153 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909497 4.161984 4.710931 4.189727 5.156944 35 H 4.552305 3.809456 4.074757 5.574072 4.968761 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107784 3.979090 5.090567 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482122 4.606841 7.994552 5.956907 5.141093 45 H 9.245344 9.484008 2.740933 10.617537 10.833431 46 H 7.273101 6.486969 2.665758 8.524214 7.850019 47 H 11.233636 11.093890 4.655401 12.600033 12.476179 48 H 9.695558 8.687901 4.628098 10.914045 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834451 0.000000 24 C 7.857940 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229559 7.998843 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168603 27 C 7.979804 3.768085 9.669156 1.403586 7.765831 28 C 10.001072 4.411828 12.147705 2.425106 10.003205 29 C 9.135317 4.951213 10.891637 2.425923 8.729840 30 C 10.085418 5.212707 12.075195 2.799659 9.806343 31 C 11.320507 6.617609 13.334540 4.228263 10.891863 32 H 4.797424 4.233919 4.856193 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628420 3.889821 34 H 2.645932 4.495237 5.140690 5.978556 4.132535 35 H 6.304372 4.871089 5.720391 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375078 6.415183 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671569 5.579666 5.076560 5.535320 3.129969 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635723 8.529858 2.164046 9.964688 5.930756 41 H 5.521438 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920716 4.803143 8.245164 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478671 5.778039 8.577862 1.081206 45 H 9.134332 2.739035 11.322260 2.164496 9.572901 46 H 7.321237 4.028628 8.747728 2.148060 6.997979 47 H 10.884315 5.077076 13.148076 3.409861 10.945906 48 H 9.437093 5.892747 11.026524 3.411013 8.802569 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810464 6.134052 8.076502 7.512413 8.386173 33 H 5.729721 4.906757 6.823005 6.145810 7.004471 34 H 7.021976 6.424166 8.241434 7.736873 8.559439 35 H 6.186997 4.660414 7.124839 5.841002 6.979141 36 H 7.660833 6.339994 8.715107 7.573957 8.679945 37 H 6.510586 5.574485 7.607195 6.818765 7.744337 38 H 6.873968 5.161462 7.720614 6.237182 7.446348 39 H 8.703658 6.880742 9.574879 7.945429 9.240759 40 H 11.149290 10.189562 12.374643 11.513545 12.544629 41 H 11.132862 9.363530 12.047627 10.425978 11.728993 42 H 9.277109 8.527550 10.405615 9.741060 10.619122 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750287 8.194478 10.476588 9.039942 10.153721 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319171 3.301867 0.000000 34 H 9.922280 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287975 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050295 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454480 41 H 12.859139 5.806979 6.570258 6.160507 5.525875 42 H 11.902072 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260760 5.933794 44 H 11.144869 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842913 5.942494 7.045529 6.646673 46 H 4.597876 5.562343 4.407777 5.911535 3.817287 47 H 2.673530 8.957458 7.718437 9.087709 8.140892 48 H 2.673378 8.041152 6.631922 8.262786 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131075 4.670170 2.395804 0.000000 40 H 4.963717 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732645 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225839 4.232033 43 H 6.849298 5.675188 6.556668 8.260944 9.374990 44 H 7.091291 8.242620 3.648784 4.462438 6.722094 45 H 7.969809 6.712227 7.409278 9.222958 11.206605 46 H 5.513251 4.975183 4.239828 5.852973 9.414984 47 H 9.700037 8.515749 8.756415 10.637372 13.289671 48 H 7.821476 7.238532 6.321542 7.909399 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411255 4.166685 9.274844 0.000000 45 H 11.589525 9.336330 2.281890 10.236942 0.000000 46 H 8.334112 7.931666 4.777179 7.398126 4.298749 47 H 13.104853 11.244266 4.716772 11.428439 2.459644 48 H 10.351439 10.132015 6.331946 8.992265 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056338310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513689530 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2799 2578. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001209 -0.000001693 -0.000001351 2 9 0.000000815 -0.000001159 0.000000999 3 9 -0.000000637 0.000000898 0.000002585 4 8 -0.000000514 0.000000764 0.000000572 5 7 0.000000374 -0.000000466 0.000002195 6 7 0.000000117 -0.000000177 -0.000001343 7 7 -0.000000205 0.000000201 0.000002615 8 7 0.000000228 -0.000000424 0.000003956 9 7 -0.000000828 0.000001139 -0.000003236 10 6 -0.000000046 0.000000059 0.000000554 11 6 0.000000167 -0.000000227 -0.000000607 12 6 0.000000481 -0.000000717 0.000001169 13 6 -0.000000180 0.000000266 0.000001107 14 6 -0.000000381 0.000000561 -0.000001228 15 6 0.000000424 -0.000000596 -0.000001114 16 6 0.000000216 -0.000000338 0.000001283 17 6 -0.000000797 0.000001103 0.000001411 18 6 0.000000555 -0.000000676 -0.000001777 19 6 0.000000064 -0.000000145 0.000001763 20 6 -0.000000955 0.000001323 0.000001942 21 6 0.000000586 -0.000000904 0.000003106 22 6 0.000001098 -0.000001540 -0.000001880 23 6 -0.000000505 0.000000690 0.000002104 24 6 0.000000223 -0.000000312 -0.000002118 25 6 -0.000000090 0.000000175 0.000003569 26 6 0.000000494 -0.000000781 -0.000002709 27 6 -0.000000384 0.000000520 -0.000001785 28 6 0.000000297 -0.000000448 -0.000002876 29 6 -0.000000761 0.000000929 -0.000002188 30 6 -0.000000364 0.000000428 -0.000002671 31 6 -0.000000311 0.000000914 -0.000003129 32 1 0.000000496 -0.000000709 -0.000000566 33 1 0.000000540 -0.000000789 0.000000853 34 1 0.000000911 -0.000001301 0.000001074 35 1 -0.000000723 0.000001042 -0.000001281 36 1 -0.000000575 0.000000826 -0.000000877 37 1 -0.000000227 0.000000349 -0.000002032 38 1 -0.000000580 0.000000792 0.000001250 39 1 -0.000001130 0.000001581 0.000001289 40 1 0.000000435 -0.000000635 0.000001918 41 1 -0.000001406 0.000001975 0.000002193 42 1 0.000000997 -0.000001461 0.000003008 43 1 0.000001470 -0.000002077 -0.000002142 44 1 -0.000000552 0.000000723 0.000004110 45 1 0.000001040 -0.000001425 -0.000002956 46 1 -0.000000606 0.000000909 -0.000001383 47 1 0.000000594 -0.000000765 -0.000003452 48 1 -0.000001078 0.000001597 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000025 Search for a local minimum. Step number 113 out of a maximum of 270 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 14 15 16 17 18 19 113 DE= -2.86D-11 DEPred=-1.13D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00276 0.00320 0.00392 0.00632 Eigenvalues --- 0.00668 0.01018 0.01241 0.01488 0.01547 Eigenvalues --- 0.01828 0.01897 0.01922 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02166 0.02173 0.02179 Eigenvalues --- 0.02185 0.02197 0.02201 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02268 0.02302 0.02453 Eigenvalues --- 0.02510 0.02515 0.02799 0.03583 0.04038 Eigenvalues --- 0.04903 0.05069 0.05370 0.05627 0.05661 Eigenvalues --- 0.05683 0.05935 0.06335 0.06594 0.06980 Eigenvalues --- 0.07863 0.08476 0.08647 0.09220 0.12483 Eigenvalues --- 0.14010 0.14689 0.15484 0.15972 0.15994 Eigenvalues --- 0.16000 0.16004 0.16011 0.16011 0.16035 Eigenvalues --- 0.16054 0.16096 0.16154 0.16353 0.17208 Eigenvalues --- 0.17836 0.20242 0.21234 0.21793 0.22010 Eigenvalues --- 0.22517 0.22849 0.23105 0.23878 0.24184 Eigenvalues --- 0.24507 0.24761 0.24951 0.25011 0.25273 Eigenvalues --- 0.25438 0.25792 0.25946 0.26544 0.27419 Eigenvalues --- 0.28308 0.28711 0.31029 0.31978 0.32355 Eigenvalues --- 0.33030 0.33865 0.34282 0.34453 0.34453 Eigenvalues --- 0.34554 0.34682 0.34893 0.35158 0.35334 Eigenvalues --- 0.35363 0.35404 0.35467 0.35486 0.35555 Eigenvalues --- 0.35597 0.35898 0.36060 0.36246 0.36682 Eigenvalues --- 0.37335 0.41294 0.41943 0.42346 0.42699 Eigenvalues --- 0.43618 0.44850 0.45143 0.45919 0.46302 Eigenvalues --- 0.46537 0.46661 0.47147 0.47446 0.47715 Eigenvalues --- 0.48363 0.49356 0.49745 0.50249 0.52618 Eigenvalues --- 0.53086 0.53895 0.55452 0.56417 0.61261 Eigenvalues --- 0.63220 0.67031 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.78035848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81965830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001497 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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 0.000015 0.000004 NO Predicted change in Energy=-2.844088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626971 2 9 0 -3.562398 -1.014984 1.752428 3 9 0 -6.953967 -0.905611 -1.479309 4 8 0 -0.769888 0.274410 -1.204645 5 7 0 -2.137338 1.986086 0.763332 6 7 0 1.555955 -1.069000 0.257764 7 7 0 -1.854313 2.696413 -0.350236 8 7 0 -3.725083 3.486008 0.631360 9 7 0 8.612469 0.930591 -1.744878 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304560 12 6 0 -1.380402 0.793586 1.067037 13 6 0 -2.971692 -0.418615 -0.466268 14 6 0 -0.802354 -2.536715 -0.889494 15 6 0 0.488937 -1.406940 0.914057 16 6 0 -3.934270 -0.801752 0.468438 17 6 0 -3.417887 -0.209616 -1.772298 18 6 0 2.655410 -0.964871 1.078218 19 6 0 -5.274557 -0.972007 0.160039 20 6 0 -4.752580 -0.369375 -2.133828 21 6 0 -3.259334 2.458872 1.324968 22 6 0 2.411235 -1.234813 2.402463 23 6 0 -5.660632 -0.748168 -1.155015 24 6 0 3.942452 -0.572230 0.492005 25 6 0 -2.835234 3.584357 -0.383874 26 6 0 5.139128 -0.645877 1.221771 27 6 0 3.981900 -0.108014 -0.832005 28 6 0 6.341865 -0.258920 0.652603 29 6 0 5.179288 0.280104 -1.412952 30 6 0 6.366926 0.207651 -0.670663 31 6 0 7.604540 0.605929 -1.262777 32 1 0 -1.531698 -2.009324 1.068492 33 1 0 -0.329673 1.063315 1.196385 34 1 0 -1.763205 0.383652 2.000258 35 1 0 -0.133374 -2.135632 -1.652285 36 1 0 -1.793944 -2.674871 -1.328515 37 1 0 -0.424958 -3.511925 -0.571086 38 1 0 -0.984558 1.224238 -1.279162 39 1 0 -2.686342 0.080419 -2.518311 40 1 0 -5.988809 -1.266200 0.920325 41 1 0 -5.089220 -0.205185 -3.151708 42 1 0 -3.685181 2.035980 2.223790 43 1 0 3.094480 -1.210519 3.240058 44 1 0 -2.900060 4.327743 -1.166295 45 1 0 5.137004 -1.019526 2.240722 46 1 0 3.056228 -0.054269 -1.394920 47 1 0 7.263719 -0.320207 1.221952 48 1 0 5.202737 0.641013 -2.436259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819705 7 N 5.870444 4.594912 6.344751 2.787847 1.350815 8 N 7.094321 4.641356 5.845249 4.734813 2.188177 9 N 9.345411 12.815763 15.676610 9.420777 11.088892 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112573 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298831 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513153 5.730099 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809515 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079524 6.601700 25 C 7.016888 5.123133 6.190618 3.986862 2.087489 26 C 4.703081 8.725502 12.393799 6.453750 7.751410 27 C 4.966720 8.026102 10.984005 4.781694 6.661488 28 C 6.077430 9.993781 13.481187 7.369588 8.772069 29 C 6.285472 9.386903 12.191235 5.952824 7.821739 30 C 6.759672 10.293575 13.391769 7.157074 8.805775 31 C 8.184271 11.679868 14.638366 8.381189 10.045603 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242723 3.883171 7.410620 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932775 2.532555 5.180698 36 H 4.822495 3.921079 5.457001 3.124467 5.120378 37 H 3.893418 4.634324 7.088420 3.854440 5.911095 38 H 5.145711 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089601 5.748988 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612441 44 H 7.958825 6.123917 6.627227 4.579149 3.128667 45 H 4.435732 8.713096 12.650818 6.959612 8.008273 46 H 4.892905 7.391547 10.046687 3.844918 5.982827 47 H 6.781245 10.861350 14.483857 8.413131 9.690675 48 H 7.109328 9.854694 12.292000 6.109297 8.119316 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705918 12.821539 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439156 5.825467 10.024958 1.556565 12 C 3.570202 2.419505 3.596732 10.381865 1.549781 13 C 4.631069 3.311404 4.125345 11.732347 1.531776 14 C 3.005330 5.364983 6.865022 10.069399 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500760 4.151338 4.295951 12.857699 2.570216 17 C 5.440477 3.593331 4.419228 12.084299 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381873 19 C 6.831899 5.041405 4.743091 14.145603 3.860762 20 C 6.782831 4.580416 4.854482 13.433753 3.839953 21 C 6.063976 2.199276 1.324018 12.357156 3.507061 22 C 2.314894 6.420810 7.942126 7.768186 4.752870 23 C 7.360570 5.196236 4.986555 14.383587 4.326882 24 C 2.448881 6.707896 8.676394 5.391769 5.483910 25 C 6.430239 1.323550 1.353589 11.829823 4.039281 26 C 3.734632 7.908877 9.797720 4.832220 6.781082 27 C 2.827773 6.492942 8.628791 4.832619 5.528855 28 C 4.870017 8.770234 10.740968 3.509772 7.875787 29 C 4.211879 7.512620 9.682193 3.509991 6.822322 30 C 5.063325 8.595661 10.690723 2.592111 7.896364 31 C 6.457772 9.729992 11.842423 1.163507 9.212526 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414380 2.165401 34 H 4.020361 3.298785 3.917584 11.044447 2.202766 35 H 2.764023 5.292034 7.051117 9.268229 2.818815 36 H 4.039422 5.459979 6.747358 11.021168 2.763028 37 H 3.252521 6.374582 7.829928 10.138483 3.497047 38 H 3.751704 1.945939 4.034375 9.612806 1.929712 39 H 5.198541 3.498035 4.753678 11.357117 2.708862 40 H 7.576366 5.866062 5.271758 15.004216 4.724331 41 H 7.518579 5.170314 5.458698 13.820472 4.711520 42 H 6.401223 3.227051 2.154068 12.969364 3.907833 43 H 3.358744 7.255679 8.681539 7.738355 5.765999 44 H 7.142047 2.102564 2.149592 12.017225 4.873372 45 H 4.093713 8.330653 10.071071 5.636206 7.081820 46 H 2.451910 5.724598 7.913631 5.653692 4.736411 47 H 5.836859 9.731920 11.644305 3.490803 8.861391 48 H 4.845712 7.640557 9.859526 3.491151 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665093 4.402281 5.860726 4.277700 2.217201 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006145 6.469604 6.135780 26 C 6.153824 6.678344 8.287734 6.582851 4.722096 27 C 5.200119 5.759647 6.970127 5.365723 4.115427 28 C 7.343973 7.804674 9.381882 7.655474 5.970182 29 C 6.561705 7.031611 8.235465 6.632385 5.500954 30 C 7.521939 7.961408 9.361825 7.679715 6.298334 31 C 8.895120 9.283988 10.655552 8.982840 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238009 5.567078 43 H 4.949706 5.363118 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978521 45 H 6.339607 6.865967 8.569705 6.883030 4.849192 46 H 4.546131 5.144296 6.109906 4.615913 3.708380 47 H 8.285432 8.716958 10.374170 8.627436 6.868294 48 H 7.026936 7.458826 8.474960 6.967895 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838648 4.145976 4.710843 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601334 4.081843 7.278762 5.196787 4.729752 26 C 9.105952 9.076194 2.508231 10.472750 10.449038 27 C 8.052215 7.459982 2.478453 9.349473 8.834828 28 C 10.292109 10.056606 3.777494 11.648707 11.439541 29 C 9.368403 8.618607 3.758438 10.645420 9.979152 30 C 10.413025 9.855470 4.267171 11.730550 11.230193 31 C 11.752566 11.064295 5.695749 13.053177 12.426116 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446874 5.718831 34 H 2.909497 4.161984 4.710927 4.189727 5.156944 35 H 4.552308 3.809458 4.074757 5.574074 4.968763 36 H 3.364314 2.985233 5.339777 4.150928 3.836322 37 H 4.554219 4.615818 4.323929 5.523073 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107780 3.979092 5.090570 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482122 4.606844 7.994551 5.956908 5.141096 45 H 9.245346 9.484010 2.740933 10.617538 10.833432 46 H 7.273093 6.486965 2.665758 8.524208 7.850016 47 H 11.233638 11.093894 4.655401 12.600035 12.476182 48 H 9.695552 8.687898 4.628098 10.914041 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857934 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229561 7.998838 0.000000 26 C 8.954568 3.030228 11.058680 1.403573 9.168612 27 C 7.979781 3.768083 9.669155 1.403586 7.765807 28 C 10.001074 4.411828 12.147706 2.425106 10.003210 29 C 9.135293 4.951211 10.891636 2.425923 8.729814 30 C 10.085407 5.212706 12.075195 2.799659 9.806332 31 C 11.320494 6.617608 13.334540 4.228263 10.891850 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774732 6.101612 4.628413 3.889821 34 H 2.645932 4.495237 5.140690 5.978550 4.132535 35 H 6.304374 4.871087 5.720394 4.863595 6.451914 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949084 5.370870 7.496779 38 H 3.671569 5.579669 5.076560 5.535318 3.129970 39 H 4.555892 7.206188 3.375134 7.309504 4.105554 40 H 4.635723 8.529857 2.164046 9.964687 5.930756 41 H 5.521441 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920715 4.803146 8.245157 3.149570 43 H 7.583070 1.081193 9.807264 2.945889 8.443058 44 H 3.134987 8.478674 5.778041 8.577858 1.081206 45 H 9.134350 2.739037 11.322262 2.164496 9.572922 46 H 7.321201 4.028625 8.747725 2.148060 6.997938 47 H 10.884325 5.077077 13.148078 3.409861 10.945920 48 H 9.437059 5.892745 11.026522 3.411013 8.802530 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810463 6.134055 8.076500 7.512415 8.386173 33 H 5.729727 4.906734 6.823007 6.145788 7.004461 34 H 7.021979 6.424149 8.241434 7.736856 8.559430 35 H 6.186990 4.660426 7.124835 5.841014 6.979145 36 H 7.660827 6.340004 8.715104 7.573967 8.679949 37 H 6.510579 5.574503 7.607191 6.818783 7.744344 38 H 6.873975 5.161449 7.720618 6.237170 7.446344 39 H 8.703660 6.880740 9.574882 7.945428 9.240760 40 H 11.149289 10.189558 12.374643 11.513541 12.544627 41 H 11.132864 9.363530 12.047630 10.425979 11.728995 42 H 9.277113 8.527527 10.405615 9.741037 10.619110 43 H 2.927949 4.311000 4.259808 5.312145 5.292811 44 H 9.750297 8.194453 10.476594 9.039916 10.153710 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301868 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742705 4.520646 1.775697 37 H 9.050304 2.484129 4.905696 4.855743 1.774315 38 H 8.611340 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308756 4.507653 4.621860 3.489774 40 H 13.894241 4.521065 6.126064 4.663045 6.454483 41 H 12.859141 5.806977 6.570259 6.160508 5.525876 42 H 11.902058 4.726170 3.641575 2.544434 6.711306 43 H 6.626887 5.172553 4.590397 5.260760 5.933792 44 H 11.144856 6.857485 4.779710 5.184144 7.047407 45 H 4.583158 6.842909 5.942510 7.045539 6.646659 46 H 4.597876 5.562346 4.407741 5.911510 3.817312 47 H 2.673531 8.957456 7.718445 9.087714 8.140884 48 H 2.673378 8.041155 6.631893 8.262764 6.066173 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131071 4.670168 2.395804 0.000000 40 H 4.963721 6.182557 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195786 7.015670 4.496995 5.225841 4.232034 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091291 8.242620 3.648785 4.462442 6.722094 45 H 7.969797 6.712209 7.409290 9.222961 11.206606 46 H 5.513269 4.975213 4.239803 5.852969 9.414979 47 H 9.700030 8.515739 8.756423 10.637376 13.289671 48 H 7.821492 7.238558 6.321522 7.909397 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411259 4.166686 9.274847 0.000000 45 H 11.589527 9.336345 2.281897 10.236964 0.000000 46 H 8.334111 7.931632 4.777174 7.398085 4.298749 47 H 13.104856 11.244274 4.716774 11.428454 2.459645 48 H 10.351439 10.131982 6.331942 8.992224 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057058018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514409234 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3187 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1537 434. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001221 -0.000001689 -0.000001327 2 9 0.000000815 -0.000001152 0.000000955 3 9 -0.000000705 0.000000893 0.000002561 4 8 -0.000000470 0.000000762 0.000000573 5 7 0.000000306 -0.000000481 0.000002341 6 7 0.000000115 -0.000000180 -0.000001317 7 7 -0.000000112 0.000000211 0.000002536 8 7 0.000000316 -0.000000521 0.000003916 9 7 -0.000000795 0.000001140 -0.000003252 10 6 -0.000000136 0.000000018 0.000000572 11 6 0.000000139 -0.000000200 -0.000000645 12 6 0.000000499 -0.000000769 0.000001134 13 6 -0.000000223 0.000000269 0.000001112 14 6 -0.000000388 0.000000568 -0.000001213 15 6 0.000000466 -0.000000597 -0.000001145 16 6 0.000000283 -0.000000327 0.000001274 17 6 -0.000000733 0.000001104 0.000001485 18 6 0.000000504 -0.000000665 -0.000001779 19 6 0.000000062 -0.000000147 0.000001766 20 6 -0.000000971 0.000001327 0.000001905 21 6 0.000000563 -0.000000831 0.000003045 22 6 0.000001100 -0.000001557 -0.000001881 23 6 -0.000000452 0.000000683 0.000002152 24 6 0.000000189 -0.000000326 -0.000002131 25 6 -0.000000224 0.000000253 0.000003639 26 6 0.000000582 -0.000000743 -0.000002720 27 6 -0.000000344 0.000000523 -0.000001819 28 6 0.000000314 -0.000000356 -0.000003096 29 6 -0.000000551 0.000000911 -0.000002094 30 6 -0.000000297 0.000000432 -0.000002682 31 6 -0.000000610 0.000000831 -0.000002986 32 1 0.000000495 -0.000000712 -0.000000555 33 1 0.000000555 -0.000000785 0.000000849 34 1 0.000000904 -0.000001291 0.000001073 35 1 -0.000000723 0.000001042 -0.000001280 36 1 -0.000000574 0.000000822 -0.000000879 37 1 -0.000000221 0.000000343 -0.000002039 38 1 -0.000000592 0.000000809 0.000001240 39 1 -0.000001138 0.000001588 0.000001280 40 1 0.000000437 -0.000000637 0.000001917 41 1 -0.000001407 0.000001980 0.000002189 42 1 0.000001013 -0.000001459 0.000002997 43 1 0.000001468 -0.000002078 -0.000002132 44 1 -0.000000538 0.000000703 0.000004124 45 1 0.000001031 -0.000001406 -0.000002921 46 1 -0.000000621 0.000000886 -0.000001394 47 1 0.000000545 -0.000000746 -0.000003449 48 1 -0.000001093 0.000001559 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004124 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 114 out of a maximum of 270 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 15 16 17 18 19 114 DE= -1.18D-11 DEPred=-2.84D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00218 0.00367 0.00418 0.00635 Eigenvalues --- 0.00667 0.01022 0.01332 0.01488 0.01548 Eigenvalues --- 0.01827 0.01900 0.01922 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02166 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02457 Eigenvalues --- 0.02510 0.02518 0.02801 0.03569 0.04046 Eigenvalues --- 0.04905 0.05086 0.05377 0.05632 0.05661 Eigenvalues --- 0.05683 0.05929 0.06329 0.06620 0.06982 Eigenvalues --- 0.07861 0.08481 0.08637 0.09227 0.12552 Eigenvalues --- 0.14227 0.14718 0.15556 0.15975 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.16012 0.16037 Eigenvalues --- 0.16059 0.16102 0.16160 0.16361 0.17210 Eigenvalues --- 0.17852 0.20242 0.21305 0.21852 0.22062 Eigenvalues --- 0.22570 0.22849 0.23175 0.23938 0.24198 Eigenvalues --- 0.24524 0.24767 0.24953 0.25011 0.25267 Eigenvalues --- 0.25457 0.25790 0.25980 0.26577 0.27438 Eigenvalues --- 0.28300 0.28724 0.31013 0.31997 0.32432 Eigenvalues --- 0.33045 0.33861 0.34290 0.34452 0.34466 Eigenvalues --- 0.34553 0.34699 0.34893 0.35202 0.35337 Eigenvalues --- 0.35366 0.35415 0.35467 0.35490 0.35554 Eigenvalues --- 0.35628 0.35899 0.36070 0.36247 0.36663 Eigenvalues --- 0.37372 0.41340 0.42032 0.42359 0.42725 Eigenvalues --- 0.43627 0.44898 0.45152 0.45941 0.46294 Eigenvalues --- 0.46610 0.46865 0.47311 0.47478 0.47731 Eigenvalues --- 0.48492 0.49398 0.49754 0.50465 0.52619 Eigenvalues --- 0.53163 0.53907 0.55600 0.56425 0.61299 Eigenvalues --- 0.63329 0.67007 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.14995937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53879676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004109 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.160119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634588 2.626970 2 9 0 -3.562401 -1.015001 1.752417 3 9 0 -6.953958 -0.905614 -1.479333 4 8 0 -0.769884 0.274437 -1.204627 5 7 0 -2.137356 1.986085 0.763360 6 7 0 1.555960 -1.068996 0.257761 7 7 0 -1.854329 2.696426 -0.350198 8 7 0 -3.725122 3.485985 0.631386 9 7 0 8.612485 0.930536 -1.744900 10 6 0 -1.497533 -0.216569 -0.102427 11 6 0 -0.873331 -1.583183 0.304556 12 6 0 -1.380413 0.793587 1.067056 13 6 0 -2.971689 -0.418606 -0.466270 14 6 0 -0.802347 -2.536693 -0.889507 15 6 0 0.488940 -1.406930 0.914055 16 6 0 -3.934269 -0.801759 0.468428 17 6 0 -3.417880 -0.209596 -1.772299 18 6 0 2.655415 -0.964862 1.078216 19 6 0 -5.274555 -0.972018 0.160021 20 6 0 -4.752570 -0.369358 -2.133837 21 6 0 -3.259365 2.458849 1.324989 22 6 0 2.411236 -1.234794 2.402463 23 6 0 -5.660624 -0.748167 -1.155032 24 6 0 3.942458 -0.572231 0.492001 25 6 0 -2.835263 3.584357 -0.383838 26 6 0 5.139126 -0.645818 1.221788 27 6 0 3.981918 -0.108086 -0.832033 28 6 0 6.341865 -0.258875 0.652615 29 6 0 5.179308 0.280019 -1.412986 30 6 0 6.366938 0.207624 -0.670676 31 6 0 7.604554 0.605887 -1.262795 32 1 0 -1.531692 -2.009323 1.068484 33 1 0 -0.329686 1.063321 1.196409 34 1 0 -1.763216 0.383642 2.000272 35 1 0 -0.133370 -2.135600 -1.652295 36 1 0 -1.793936 -2.674852 -1.328527 37 1 0 -0.424944 -3.511904 -0.571109 38 1 0 -0.984561 1.224264 -1.279138 39 1 0 -2.686333 0.080451 -2.518306 40 1 0 -5.988808 -1.266223 0.920301 41 1 0 -5.089207 -0.205159 -3.151717 42 1 0 -3.685215 2.035941 2.223802 43 1 0 3.094479 -1.210499 3.240059 44 1 0 -2.900091 4.327749 -1.166252 45 1 0 5.136994 -1.019407 2.240760 46 1 0 3.056253 -0.054384 -1.394964 47 1 0 7.263711 -0.320116 1.221981 48 1 0 5.202766 0.640872 -2.436312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546378 4.266722 6.301646 0.000000 5 N 4.998359 3.466339 6.049070 2.944943 0.000000 6 N 2.562184 5.332404 8.686938 3.058258 4.819723 7 N 5.870425 4.594910 6.344750 2.787848 1.350815 8 N 7.094305 4.641343 5.845225 4.734808 2.188177 9 N 9.345413 12.815779 15.676610 9.420786 11.088941 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593830 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112568 6.391450 2.828924 4.996973 15 C 1.749286 4.155698 7.834306 2.983362 4.293331 16 C 5.234479 1.353656 3.594868 3.737732 3.329858 17 C 6.232846 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254462 9.944074 4.298827 5.637186 19 C 6.553964 2.338598 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140011 4.558641 21 C 5.883523 3.513141 5.730082 4.167508 1.340835 22 C 1.712617 6.012921 10.143153 5.040675 5.809510 23 C 7.505220 3.595414 1.342636 4.996751 4.854872 24 C 3.975863 7.622835 11.078320 5.079524 6.601723 25 C 7.016870 5.123125 6.190605 3.986859 2.087489 26 C 4.703081 8.725506 12.393798 6.453740 7.751404 27 C 4.966722 8.026122 10.984008 4.781713 6.661557 28 C 6.077430 9.993787 13.481186 7.369582 8.772074 29 C 6.285474 9.386924 12.191238 5.952843 7.821810 30 C 6.759674 10.293589 13.391769 7.157080 8.805816 31 C 8.184273 11.679883 14.638367 8.381197 10.045648 32 H 2.797567 2.362249 6.091840 3.311034 4.052556 33 H 3.242703 3.883171 7.410619 2.565362 2.075257 34 H 3.292168 2.292314 6.380724 3.357084 2.058581 35 H 4.400372 4.960450 6.932763 2.532556 5.180698 36 H 4.822501 3.921070 5.456992 3.124475 5.120377 37 H 3.893432 4.634322 7.088416 3.854441 5.911095 38 H 5.145696 4.566168 6.341147 0.976631 2.465989 39 H 6.426530 4.495174 4.501600 2.331557 3.834338 40 H 6.972102 2.577398 2.611474 5.841756 5.043394 41 H 8.346439 5.199761 2.600923 4.762113 5.370549 42 H 5.779740 3.089585 5.748968 4.832822 2.128672 43 H 2.449532 6.823882 11.105706 6.074008 6.612434 44 H 7.958807 6.123909 6.627212 4.579147 3.128667 45 H 4.435731 8.713093 12.650817 6.959594 8.008237 46 H 4.892908 7.391575 10.046692 3.844955 5.982929 47 H 6.781245 10.861351 14.483854 8.413120 9.690663 48 H 7.109331 9.854721 12.292004 6.109327 8.119413 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984073 2.255388 0.000000 9 N 7.602850 10.705968 12.821606 0.000000 10 C 3.190640 2.945206 4.382869 10.306601 0.000000 11 C 2.483552 4.439157 5.825460 10.024956 1.556565 12 C 3.570218 2.419505 3.596731 10.381901 1.549781 13 C 4.631073 3.311403 4.125329 11.732356 1.531776 14 C 3.005324 5.364984 6.865011 10.069381 2.546714 15 C 1.297479 4.891501 6.463655 8.861476 2.529085 16 C 5.500765 4.151337 4.295933 12.857710 2.570215 17 C 5.440478 3.593331 4.419209 12.084301 2.544848 18 C 1.375787 5.981905 7.792364 6.859242 4.381876 19 C 6.831903 5.041404 4.743070 14.145611 3.860761 20 C 6.782830 4.580415 4.854459 13.433752 3.839953 21 C 6.063993 2.199277 1.324018 12.357215 3.507054 22 C 2.314894 6.420801 7.942126 7.768189 4.752866 23 C 7.360571 5.196235 4.986532 14.383589 4.326882 24 C 2.448881 6.707918 8.676424 5.391770 5.483917 25 C 6.430255 1.323549 1.353590 11.829885 4.039276 26 C 3.734636 7.908866 9.797717 4.832220 6.781080 27 C 2.827768 6.493015 8.628871 4.832619 5.528877 28 C 4.870019 8.770236 10.740980 3.509771 7.875788 29 C 4.211875 7.512696 9.682280 3.509991 6.822344 30 C 5.063325 8.595701 10.690776 2.592111 7.896376 31 C 6.457771 9.730039 11.842484 1.163507 9.212539 32 H 3.327924 4.925528 5.933009 10.929877 2.141534 33 H 2.997248 2.717271 4.209220 9.414422 2.165401 34 H 4.020377 3.298785 3.917583 11.044482 2.202768 35 H 2.764018 5.292035 7.051106 9.268212 2.818814 36 H 4.039417 5.459982 6.747343 11.021152 2.763029 37 H 3.252508 6.374583 7.829918 10.138451 3.497048 38 H 3.751712 1.945941 4.034372 9.612830 1.929712 39 H 5.198541 3.498035 4.753662 11.357116 2.708863 40 H 7.576370 5.866061 5.271738 15.004226 4.724330 41 H 7.518577 5.170313 5.458675 13.820467 4.711520 42 H 6.401239 3.227051 2.154068 12.969423 3.907825 43 H 3.358744 7.255668 8.681538 7.738361 5.765994 44 H 7.142062 2.102564 2.149592 12.017291 4.873368 45 H 4.093721 8.330612 10.071035 5.636205 7.081810 46 H 2.451900 5.724710 7.913744 5.653692 4.736446 47 H 5.836863 9.731903 11.644297 3.490803 8.861387 48 H 4.845706 7.640665 9.859645 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560168 3.635874 1.395881 3.610501 4.890128 18 C 3.665094 4.402292 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828858 20 C 4.740003 4.792661 2.440234 4.674394 6.151392 21 C 4.803380 2.523903 3.401633 5.991358 5.400269 22 C 3.912923 4.502693 6.153997 4.781121 2.437255 23 C 5.074035 5.063091 2.795242 5.183840 6.521674 24 C 4.924325 5.525315 6.981928 5.317974 3.577938 25 C 5.570146 3.465556 4.006135 6.469598 6.135780 26 C 6.153828 6.678340 8.287732 6.582862 4.722099 27 C 5.200114 5.759701 6.970141 5.365690 4.115424 28 C 7.343975 7.804679 9.381882 7.655478 5.970184 29 C 6.561700 7.031665 8.235479 6.632352 5.500952 30 C 7.521938 7.961439 9.361832 7.679701 6.298334 31 C 8.895119 9.284022 10.655560 8.982824 7.708571 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861440 4.219295 3.075422 35 H 2.163787 4.186899 3.522894 1.090986 2.739413 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703415 3.785474 3.728871 39 H 3.744757 3.881856 2.131042 3.612732 4.906706 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623023 5.705321 3.426524 5.378738 7.006460 42 H 4.968728 2.862449 3.710850 6.237997 5.567079 43 H 4.949706 5.363112 7.152788 5.830725 3.498245 44 H 6.419513 4.448301 4.798228 7.183153 6.978520 45 H 6.339616 6.865940 8.569698 6.883059 4.849199 46 H 4.546121 5.144376 6.109928 4.615857 3.708374 47 H 8.285437 8.716951 10.374166 8.627450 6.868297 48 H 7.026928 7.458897 8.474979 6.967848 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751353 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438132 4.091321 6.838663 4.145960 4.710827 22 C 6.647815 7.242808 1.373359 8.010554 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085136 25 C 4.601324 4.081831 7.278773 5.196776 4.729738 26 C 9.105953 9.076189 2.508231 10.472751 10.449033 27 C 8.052230 7.459988 2.478453 9.349484 8.834831 28 C 10.292112 10.056602 3.777495 11.648709 11.439537 29 C 9.368418 8.618613 3.758438 10.645431 9.979155 30 C 10.413034 9.855471 4.267172 11.730557 11.230192 31 C 11.752576 11.064296 5.695749 13.053185 12.426115 32 H 2.755115 3.855745 4.315420 3.988776 4.828913 33 H 4.123287 4.468835 3.610862 5.446874 5.718829 34 H 2.909501 4.161987 4.710939 4.189730 5.156947 35 H 4.552300 3.809449 4.074757 5.574065 4.968752 36 H 3.364305 2.985233 5.339776 4.150919 3.836318 37 H 4.554217 4.615817 4.323923 5.523070 5.571899 38 H 3.982403 2.867089 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346029 4.591593 7.107796 3.979072 5.090553 43 H 7.566526 8.278669 2.219612 8.921000 9.547903 44 H 5.482112 4.606831 7.994561 5.956896 5.141081 45 H 9.245342 9.484003 2.740934 10.617536 10.833427 46 H 7.273115 6.486977 2.665757 8.524224 7.850023 47 H 11.233637 11.093887 4.655402 12.600034 12.476176 48 H 9.695572 8.687908 4.628098 10.914055 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711847 8.834450 0.000000 24 C 7.857962 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229548 7.998863 0.000000 26 C 8.954567 3.030226 11.058678 1.403573 9.168604 27 C 7.979855 3.768087 9.669160 1.403586 7.765885 28 C 10.001086 4.411828 12.147705 2.425106 10.003216 29 C 9.135371 4.951215 10.891641 2.425923 8.729900 30 C 10.085455 5.212709 12.075197 2.799659 9.806381 31 C 11.320549 6.617611 13.334543 4.228264 10.891906 32 H 4.797417 4.233920 4.856194 5.688926 5.924339 33 H 3.247622 3.774726 6.101612 4.628438 3.889822 34 H 2.645932 4.495235 5.140694 5.978569 4.132535 35 H 6.304365 4.871092 5.720383 4.863590 6.451908 36 H 5.961838 5.803235 4.323597 6.375073 6.415177 37 H 6.875974 4.698008 5.949081 5.370855 7.496774 38 H 3.671567 5.579659 5.076559 5.535327 3.129968 39 H 4.555881 7.206182 3.375134 7.309502 4.105544 40 H 4.635708 8.529861 2.164046 9.964693 5.930746 41 H 5.521426 9.389660 2.146654 9.745891 5.205943 42 H 1.080770 6.920719 4.803126 8.245186 3.149570 43 H 7.583070 1.081193 9.807264 2.945892 8.443051 44 H 3.134987 8.478668 5.778027 8.577883 1.081206 45 H 9.134317 2.739032 11.322259 2.164496 9.572881 46 H 7.321305 4.028631 8.747734 2.148060 6.998055 47 H 10.884319 5.077075 13.148075 3.409862 10.945905 48 H 9.437164 5.892750 11.026529 3.411013 8.802650 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134050 8.076503 7.512410 8.386172 33 H 5.729722 4.906802 6.823013 6.145854 7.004498 34 H 7.021976 6.424198 8.241440 7.736906 8.559460 35 H 6.187004 4.660391 7.124842 5.840979 6.979132 36 H 7.660838 6.339976 8.715109 7.573938 8.679937 37 H 6.510592 5.574450 7.607194 6.818731 7.744318 38 H 6.873964 5.161490 7.720614 6.237211 7.446363 39 H 8.703653 6.880744 9.574875 7.945431 9.240759 40 H 11.149292 10.189570 12.374647 11.513554 12.544636 41 H 11.132858 9.363529 12.047623 10.425977 11.728990 42 H 9.277115 8.527597 10.405630 9.741112 10.619158 43 H 2.927945 4.311009 4.259808 5.312154 5.292817 44 H 9.750288 8.194533 10.476599 9.040005 10.153760 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319200 3.301867 0.000000 34 H 9.922303 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287978 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520645 1.775697 37 H 9.050274 2.484131 4.905699 4.855744 1.774315 38 H 8.611362 4.033207 2.565754 3.473828 3.486037 39 H 10.380498 4.308760 4.507652 4.621863 3.489767 40 H 13.894250 4.521066 6.126065 4.663048 6.454473 41 H 12.859136 5.806980 6.570257 6.160511 5.525865 42 H 11.902113 4.726160 3.641579 2.544433 6.711295 43 H 6.626894 5.172554 4.590389 5.260756 5.933798 44 H 11.144915 6.857481 4.779710 5.184143 7.047401 45 H 4.583157 6.842919 5.942476 7.045515 6.646692 46 H 4.597876 5.562337 4.407841 5.911580 3.817247 47 H 2.673530 8.957460 7.718435 9.087707 8.140901 48 H 2.673378 8.041147 6.631979 8.262829 6.066121 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131076 4.670168 2.395803 0.000000 40 H 4.963709 6.182554 6.006874 4.954179 0.000000 41 H 4.503578 6.272914 4.732644 2.501317 4.303076 42 H 6.195768 7.015660 4.496992 5.225830 4.232014 43 H 6.849300 5.675192 6.556659 8.260939 9.374993 44 H 7.091285 8.242615 3.648783 4.462430 6.722083 45 H 7.969825 6.712251 7.409263 9.222953 11.206606 46 H 5.513221 4.975130 4.239874 5.852980 9.414995 47 H 9.700044 8.515756 8.756409 10.637367 13.289673 48 H 7.821448 7.238484 6.321583 7.909404 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990820 0.000000 43 H 10.432556 7.585276 0.000000 44 H 5.411243 4.166686 9.274839 0.000000 45 H 11.589521 9.336317 2.281881 10.236921 0.000000 46 H 8.334113 7.931728 4.777185 7.398204 4.298749 47 H 13.104848 11.244271 4.716770 11.428437 2.459643 48 H 10.351438 10.132081 6.331953 8.992352 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056970002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514320683 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000002 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3187 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001118 -0.000001720 -0.000001523 2 9 0.000000749 -0.000001175 0.000000995 3 9 -0.000000623 0.000000886 0.000002601 4 8 -0.000000630 0.000000740 0.000000382 5 7 0.000000482 -0.000000603 0.000001905 6 7 0.000000120 -0.000000122 -0.000001336 7 7 -0.000000430 0.000000165 0.000002863 8 7 0.000000172 -0.000000018 0.000003803 9 7 -0.000000741 0.000001194 -0.000003277 10 6 0.000000176 0.000000049 0.000000714 11 6 0.000000264 -0.000000154 -0.000000519 12 6 0.000000549 -0.000000541 0.000001233 13 6 -0.000000064 0.000000299 0.000000941 14 6 -0.000000369 0.000000465 -0.000001220 15 6 0.000000351 -0.000000632 -0.000000952 16 6 0.000000111 -0.000000409 0.000001577 17 6 -0.000000943 0.000001103 0.000001220 18 6 0.000000572 -0.000000756 -0.000001757 19 6 -0.000000005 -0.000000146 0.000001705 20 6 -0.000001023 0.000001297 0.000002023 21 6 0.000000875 -0.000001171 0.000003198 22 6 0.000001097 -0.000001527 -0.000001840 23 6 -0.000000374 0.000000770 0.000001996 24 6 0.000000269 -0.000000267 -0.000002136 25 6 -0.000000086 0.000000088 0.000003543 26 6 0.000000633 -0.000000786 -0.000002730 27 6 -0.000000345 0.000000601 -0.000001901 28 6 0.000000229 -0.000000458 -0.000002912 29 6 -0.000000670 0.000000912 -0.000002074 30 6 -0.000000211 0.000000529 -0.000002814 31 6 -0.000000725 0.000000746 -0.000002946 32 1 0.000000509 -0.000000684 -0.000000571 33 1 0.000000479 -0.000000774 0.000000888 34 1 0.000000868 -0.000001378 0.000001050 35 1 -0.000000703 0.000001074 -0.000001298 36 1 -0.000000595 0.000000827 -0.000000890 37 1 -0.000000243 0.000000367 -0.000002035 38 1 -0.000000549 0.000000782 0.000001301 39 1 -0.000001077 0.000001577 0.000001329 40 1 0.000000454 -0.000000637 0.000001947 41 1 -0.000001394 0.000001972 0.000002214 42 1 0.000000894 -0.000001459 0.000003059 43 1 0.000001521 -0.000002051 -0.000002162 44 1 -0.000000574 0.000000755 0.000004095 45 1 0.000001018 -0.000001466 -0.000002938 46 1 -0.000000596 0.000000920 -0.000001393 47 1 0.000000571 -0.000000784 -0.000003439 48 1 -0.000001113 0.000001602 -0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000063 Search for a local minimum. Step number 115 out of a maximum of 270 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 16 17 18 19 115 DE= 3.59D-11 DEPred=-1.16D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00298 0.00366 0.00401 0.00627 Eigenvalues --- 0.00670 0.01017 0.01288 0.01491 0.01548 Eigenvalues --- 0.01828 0.01898 0.01923 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02165 0.02173 0.02179 Eigenvalues --- 0.02185 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02305 0.02450 Eigenvalues --- 0.02510 0.02517 0.02800 0.03578 0.04030 Eigenvalues --- 0.04903 0.05054 0.05341 0.05626 0.05660 Eigenvalues --- 0.05683 0.05932 0.06316 0.06595 0.06992 Eigenvalues --- 0.07865 0.08466 0.08634 0.09221 0.12451 Eigenvalues --- 0.13973 0.14688 0.15477 0.15969 0.15990 Eigenvalues --- 0.16000 0.16003 0.16011 0.16012 0.16033 Eigenvalues --- 0.16047 0.16096 0.16156 0.16362 0.17211 Eigenvalues --- 0.17832 0.20237 0.21310 0.21759 0.21989 Eigenvalues --- 0.22513 0.22843 0.23042 0.23834 0.24187 Eigenvalues --- 0.24502 0.24768 0.24951 0.25012 0.25255 Eigenvalues --- 0.25460 0.25780 0.25957 0.26525 0.27396 Eigenvalues --- 0.28308 0.28714 0.31000 0.31959 0.32359 Eigenvalues --- 0.33033 0.33801 0.34286 0.34449 0.34453 Eigenvalues --- 0.34558 0.34670 0.34895 0.35156 0.35332 Eigenvalues --- 0.35364 0.35405 0.35467 0.35488 0.35554 Eigenvalues --- 0.35591 0.35898 0.36056 0.36232 0.36658 Eigenvalues --- 0.37281 0.41178 0.41892 0.42338 0.42670 Eigenvalues --- 0.43632 0.44808 0.45109 0.45918 0.46240 Eigenvalues --- 0.46566 0.46680 0.47097 0.47451 0.47710 Eigenvalues --- 0.48438 0.49291 0.49728 0.50226 0.52639 Eigenvalues --- 0.52977 0.53868 0.55389 0.56425 0.61229 Eigenvalues --- 0.63226 0.67048 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.66961348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89024702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004884 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -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 0.000309 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.113481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634622 2.626969 2 9 0 -3.562396 -1.014979 1.752430 3 9 0 -6.953970 -0.905608 -1.479302 4 8 0 -0.769888 0.274403 -1.204650 5 7 0 -2.137331 1.986086 0.763325 6 7 0 1.555953 -1.069002 0.257764 7 7 0 -1.854306 2.696409 -0.350244 8 7 0 -3.725070 3.486015 0.631355 9 7 0 8.612463 0.930610 -1.744871 10 6 0 -1.497531 -0.216585 -0.102438 11 6 0 -0.873336 -1.583197 0.304560 12 6 0 -1.380398 0.793585 1.067032 13 6 0 -2.971692 -0.418616 -0.466268 14 6 0 -0.802357 -2.536721 -0.889493 15 6 0 0.488935 -1.406946 0.914057 16 6 0 -3.934270 -0.801750 0.468441 17 6 0 -3.417889 -0.209620 -1.772297 18 6 0 2.655409 -0.964875 1.078218 19 6 0 -5.274558 -0.972003 0.160044 20 6 0 -4.752582 -0.369378 -2.133826 21 6 0 -3.259323 2.458878 1.324964 22 6 0 2.411234 -1.234822 2.402463 23 6 0 -5.660634 -0.748166 -1.155010 24 6 0 3.942449 -0.572230 0.492006 25 6 0 -2.835224 3.584358 -0.383882 26 6 0 5.139127 -0.645883 1.221770 27 6 0 3.981896 -0.108004 -0.832000 28 6 0 6.341862 -0.258922 0.652603 29 6 0 5.179283 0.280119 -1.412946 30 6 0 6.366922 0.207660 -0.670659 31 6 0 7.604535 0.605943 -1.262771 32 1 0 -1.531700 -2.009326 1.068492 33 1 0 -0.329668 1.063311 1.196378 34 1 0 -1.763201 0.383653 2.000254 35 1 0 -0.133376 -2.135640 -1.652284 36 1 0 -1.793947 -2.674875 -1.328514 37 1 0 -0.424964 -3.511931 -0.571083 38 1 0 -0.984557 1.224230 -1.279168 39 1 0 -2.686344 0.080411 -2.518312 40 1 0 -5.988809 -1.266192 0.920331 41 1 0 -5.089224 -0.205189 -3.151706 42 1 0 -3.685169 2.035989 2.223788 43 1 0 3.094480 -1.210529 3.240056 44 1 0 -2.900048 4.327741 -1.166304 45 1 0 5.137004 -1.019541 2.240717 46 1 0 3.056223 -0.054254 -1.394914 47 1 0 7.263717 -0.320213 1.221950 48 1 0 5.202730 0.641036 -2.436250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546396 4.266723 6.301645 0.000000 5 N 4.998381 3.466343 6.049073 2.944942 0.000000 6 N 2.562184 5.332395 8.686937 3.058255 4.819699 7 N 5.870450 4.594912 6.344751 2.787846 1.350814 8 N 7.094326 4.641359 5.845256 4.734815 2.188177 9 N 9.345410 12.815757 15.676609 9.420773 11.088875 10 C 3.816029 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593851 2.915783 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826774 14 C 3.952696 4.112575 6.391459 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254452 9.944073 4.298832 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393722 4.115377 2.358400 4.140009 4.558644 21 C 5.883542 3.513156 5.730104 4.167513 1.340834 22 C 1.712618 6.012914 10.143152 5.040690 5.809515 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622821 11.078319 5.079523 6.601691 25 C 7.016893 5.123134 6.190622 3.986863 2.087489 26 C 4.703081 8.725499 12.393799 6.453751 7.751404 27 C 4.966720 8.026097 10.984004 4.781689 6.661472 28 C 6.077430 9.993777 13.481186 7.369588 8.772060 29 C 6.285471 9.386897 12.191234 5.952819 7.821721 30 C 6.759672 10.293569 13.391768 7.157071 8.805761 31 C 8.184270 11.679862 14.638365 8.381185 10.045586 32 H 2.797563 2.362250 6.091836 3.311034 4.052558 33 H 3.242729 3.883171 7.410620 2.565367 2.075257 34 H 3.292187 2.292312 6.380720 3.357084 2.058581 35 H 4.400361 4.960458 6.932778 2.532554 5.180698 36 H 4.822493 3.921083 5.457003 3.124465 5.120378 37 H 3.893414 4.634325 7.088421 3.854440 5.911095 38 H 5.145716 4.566170 6.341148 0.976631 2.465987 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972097 2.577397 2.611474 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370552 42 H 5.779757 3.089605 5.748994 4.832829 2.128672 43 H 2.449533 6.823875 11.105704 6.074025 6.612442 44 H 7.958831 6.123918 6.627231 4.579149 3.128667 45 H 4.435732 8.713094 12.650818 6.959614 8.008273 46 H 4.892905 7.391541 10.046685 3.844911 5.982807 47 H 6.781245 10.861346 14.483856 8.413131 9.690669 48 H 7.109328 9.854688 12.291998 6.109290 8.119294 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984050 2.255388 0.000000 9 N 7.602850 10.705900 12.821516 0.000000 10 C 3.190631 2.945205 4.382879 10.306582 0.000000 11 C 2.483552 4.439155 5.825469 10.024958 1.556565 12 C 3.570196 2.419505 3.596732 10.381852 1.549781 13 C 4.631068 3.311404 4.125349 11.732343 1.531777 14 C 3.005332 5.364982 6.865025 10.069404 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295955 12.857695 2.570217 17 C 5.440477 3.593332 4.419234 12.084297 2.544849 18 C 1.375787 5.981893 7.792344 6.859241 4.381871 19 C 6.831898 5.041405 4.743097 14.145599 3.860762 20 C 6.782830 4.580416 4.854489 13.433752 3.839953 21 C 6.063970 2.199276 1.324018 12.357135 3.507063 22 C 2.314894 6.420811 7.942126 7.768185 4.752871 23 C 7.360570 5.196236 4.986562 14.383585 4.326882 24 C 2.448881 6.707888 8.676383 5.391769 5.483907 25 C 6.430233 1.323550 1.353589 11.829801 4.039282 26 C 3.734632 7.908872 9.797712 4.832220 6.781081 27 C 2.827774 6.492925 8.628772 4.832619 5.528849 28 C 4.870016 8.770226 10.740956 3.509771 7.875784 29 C 4.211879 7.512601 9.682171 3.509991 6.822316 30 C 5.063325 8.595646 10.690704 2.592111 7.896359 31 C 6.457771 9.729976 11.842402 1.163507 9.212520 32 H 3.327925 4.925528 5.933020 10.929880 2.141533 33 H 2.997219 2.717273 4.209216 9.414365 2.165401 34 H 4.020356 3.298785 3.917584 11.044434 2.202766 35 H 2.764024 5.292033 7.051120 9.268233 2.818815 36 H 4.039423 5.459977 6.747362 11.021173 2.763027 37 H 3.252526 6.374581 7.829931 10.138493 3.497047 38 H 3.751701 1.945938 4.034376 9.612797 1.929712 39 H 5.198541 3.498035 4.753683 11.357116 2.708862 40 H 7.576365 5.866062 5.271764 15.004212 4.724331 41 H 7.518579 5.170314 5.458705 13.820472 4.711520 42 H 6.401217 3.227051 2.154068 12.969343 3.907835 43 H 3.358744 7.255682 8.681539 7.738353 5.766000 44 H 7.142041 2.102564 2.149592 12.017202 4.873373 45 H 4.093712 8.330654 10.071070 5.636206 7.081820 46 H 2.451911 5.724577 7.913609 5.653692 4.736404 47 H 5.836859 9.731915 11.644296 3.490802 8.861390 48 H 4.845713 7.640533 9.859499 3.491151 7.146726 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665093 4.402277 5.860725 4.277701 2.217201 19 C 4.445806 4.370859 2.449836 4.852880 5.828856 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803387 2.523904 3.401650 5.991369 5.400266 22 C 3.912923 4.502698 6.153999 4.781117 2.437255 23 C 5.074036 5.063091 2.795242 5.183847 6.521674 24 C 4.924325 5.525288 6.981922 5.317984 3.577938 25 C 5.570150 3.465557 4.006147 6.469605 6.135779 26 C 6.153824 6.678339 8.287733 6.582852 4.722096 27 C 5.200119 5.759634 6.970124 5.365729 4.115427 28 C 7.343973 7.804667 9.381880 7.655475 5.970182 29 C 6.561705 7.031597 8.235461 6.632391 5.500954 30 C 7.521939 7.961397 9.361822 7.679719 6.298334 31 C 8.895120 9.283976 10.655548 8.982845 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186897 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442139 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638172 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968737 2.862451 3.710868 6.238012 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419517 4.448302 4.798239 7.183159 6.978520 45 H 6.339606 6.865966 8.569705 6.883028 4.849191 46 H 4.546132 5.144280 6.109902 4.615921 3.708380 47 H 8.285432 8.716953 10.374169 8.627437 6.868294 48 H 7.026937 7.458809 8.474956 6.967903 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438151 4.091339 6.838642 4.145981 4.710847 22 C 6.647813 7.242813 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880097 7.709289 1.467750 9.231644 9.085137 25 C 4.601336 4.081846 7.278757 5.196790 4.729756 26 C 9.105950 9.076194 2.508231 10.472748 10.449038 27 C 8.052211 7.459980 2.478453 9.349470 8.834827 28 C 10.292107 10.056606 3.777494 11.648705 11.439541 29 C 9.368399 8.618605 3.758438 10.645417 9.979151 30 C 10.413021 9.855469 4.267170 11.730547 11.230192 31 C 11.752561 11.064293 5.695748 13.053174 12.426115 32 H 2.755112 3.855741 4.315420 3.988772 4.828908 33 H 4.123287 4.468837 3.610843 5.446874 5.718831 34 H 2.909497 4.161984 4.710923 4.189726 5.156944 35 H 4.552310 3.809460 4.074757 5.574078 4.968766 36 H 3.364317 2.985232 5.339778 4.150931 3.836322 37 H 4.554220 4.615818 4.323932 5.523074 5.571902 38 H 3.982404 2.867091 4.857860 5.029800 4.179479 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346051 4.591612 7.107773 3.979097 5.090576 43 H 7.566523 8.278675 2.219611 8.920996 9.547907 44 H 5.482124 4.606847 7.994547 5.956911 5.141100 45 H 9.245345 9.484011 2.740932 10.617537 10.833433 46 H 7.273089 6.486962 2.665758 8.524205 7.850015 47 H 11.233635 11.093893 4.655401 12.600033 12.476182 48 H 9.695547 8.687895 4.628097 10.914037 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711868 8.834450 0.000000 24 C 7.857923 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229564 7.998828 0.000000 26 C 8.954560 3.030228 11.058679 1.403573 9.168606 27 C 7.979764 3.768082 9.669153 1.403586 7.765788 28 C 10.001063 4.411828 12.147705 2.425106 10.003200 29 C 9.135273 4.951211 10.891634 2.425922 8.729793 30 C 10.085390 5.212705 12.075194 2.799658 9.806315 31 C 11.320475 6.617607 13.334538 4.228262 10.891830 32 H 4.797427 4.233918 4.856190 5.688927 5.924344 33 H 3.247617 3.774732 6.101613 4.628404 3.889821 34 H 2.645932 4.495236 5.140690 5.978543 4.132535 35 H 6.304376 4.871086 5.720397 4.863597 6.451915 36 H 5.961854 5.803231 4.323607 6.375081 6.415184 37 H 6.875984 4.698002 5.949085 5.370875 7.496780 38 H 3.671570 5.579672 5.076560 5.535315 3.129970 39 H 4.555896 7.206190 3.375134 7.309504 4.105557 40 H 4.635728 8.529855 2.164046 9.964684 5.930759 41 H 5.521446 9.389665 2.146654 9.745895 5.205961 42 H 1.080770 6.920713 4.803152 8.245146 3.149570 43 H 7.583069 1.081193 9.807263 2.945889 8.443060 44 H 3.134987 8.478675 5.778044 8.577849 1.081206 45 H 9.134348 2.739038 11.322261 2.164496 9.572921 46 H 7.321181 4.028625 8.747723 2.148060 6.997916 47 H 10.884316 5.077077 13.148077 3.409861 10.945912 48 H 9.437035 5.892744 11.026519 3.411013 8.802503 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134055 8.076501 7.512415 8.386173 33 H 5.729722 4.906718 6.822999 6.145771 7.004448 34 H 7.021974 6.424137 8.241427 7.736843 8.559419 35 H 6.186990 4.660433 7.124836 5.841020 6.979149 36 H 7.660828 6.340009 8.715105 7.573973 8.679953 37 H 6.510581 5.574514 7.607195 6.818795 7.744352 38 H 6.873974 5.161439 7.720615 6.237159 7.446337 39 H 8.703661 6.880739 9.574882 7.945426 9.240760 40 H 11.149287 10.189554 12.374641 11.513537 12.544624 41 H 11.132864 9.363530 12.047630 10.425979 11.728995 42 H 9.277105 8.527510 10.405604 9.741018 10.619094 43 H 2.927949 4.310999 4.259808 5.312144 5.292810 44 H 9.750291 8.194434 10.476584 9.039893 10.153693 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319145 3.301868 0.000000 34 H 9.922259 2.578395 1.778530 0.000000 35 H 8.218470 3.061681 4.287971 4.726966 0.000000 36 H 9.954876 2.501474 4.742704 4.520646 1.775697 37 H 9.050313 2.484129 4.905696 4.855743 1.774315 38 H 8.611332 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308755 4.507654 4.621860 3.489776 40 H 13.894237 4.521064 6.126064 4.663045 6.454486 41 H 12.859141 5.806975 6.570259 6.160508 5.525879 42 H 11.902039 4.726173 3.641574 2.544434 6.711309 43 H 6.626886 5.172553 4.590399 5.260760 5.933791 44 H 11.144835 6.857486 4.779710 5.184144 7.047408 45 H 4.583158 6.842909 5.942510 7.045538 6.646656 46 H 4.597876 5.562347 4.407721 5.911495 3.817322 47 H 2.673530 8.957456 7.718439 9.087708 8.140883 48 H 2.673378 8.041156 6.631873 8.262749 6.066182 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131069 4.670167 2.395805 0.000000 40 H 4.963724 6.182559 6.006875 4.954179 0.000000 41 H 4.503579 6.272916 4.732645 2.501317 4.303076 42 H 6.195791 7.015673 4.496995 5.225845 4.232040 43 H 6.849297 5.675185 6.556675 8.260948 9.374986 44 H 7.091291 8.242621 3.648785 4.462445 6.722096 45 H 7.969795 6.712207 7.409292 9.222962 11.206604 46 H 5.513276 4.975227 4.239790 5.852968 9.414975 47 H 9.700031 8.515742 8.756422 10.637377 13.289669 48 H 7.821499 7.238572 6.321508 7.909395 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990842 0.000000 43 H 10.432562 7.585270 0.000000 44 H 5.411263 4.166686 9.274849 0.000000 45 H 11.589527 9.336342 2.281898 10.236964 0.000000 46 H 8.334111 7.931613 4.777173 7.398061 4.298749 47 H 13.104857 11.244264 4.716774 11.428446 2.459645 48 H 10.351439 10.131959 6.331941 8.992195 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628216 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058315047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515666407 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2445 931. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001256 -0.000001675 -0.000001325 2 9 0.000000812 -0.000001150 0.000000940 3 9 -0.000000796 0.000000886 0.000002534 4 8 -0.000000401 0.000000748 0.000000587 5 7 0.000000078 -0.000000317 0.000002471 6 7 0.000000074 -0.000000199 -0.000001365 7 7 0.000000018 0.000000215 0.000002460 8 7 0.000000282 -0.000000705 0.000004058 9 7 -0.000000843 0.000001101 -0.000003237 10 6 -0.000000286 -0.000000040 0.000000598 11 6 0.000000109 -0.000000196 -0.000000747 12 6 0.000000539 -0.000000817 0.000001117 13 6 -0.000000319 0.000000262 0.000001057 14 6 -0.000000405 0.000000580 -0.000001215 15 6 0.000000524 -0.000000584 -0.000001100 16 6 0.000000364 -0.000000292 0.000001153 17 6 -0.000000609 0.000001104 0.000001659 18 6 0.000000444 -0.000000657 -0.000001804 19 6 0.000000072 -0.000000149 0.000001790 20 6 -0.000000969 0.000001330 0.000001869 21 6 0.000000581 -0.000000864 0.000003046 22 6 0.000001072 -0.000001573 -0.000001776 23 6 -0.000000399 0.000000667 0.000002232 24 6 0.000000221 -0.000000340 -0.000002123 25 6 -0.000000164 0.000000286 0.000003580 26 6 0.000000622 -0.000000727 -0.000002669 27 6 -0.000000384 0.000000517 -0.000001872 28 6 0.000000295 -0.000000327 -0.000003162 29 6 -0.000000453 0.000000908 -0.000002070 30 6 -0.000000259 0.000000429 -0.000002706 31 6 -0.000000588 0.000000868 -0.000002985 32 1 0.000000511 -0.000000719 -0.000000544 33 1 0.000000568 -0.000000782 0.000000851 34 1 0.000000908 -0.000001267 0.000001044 35 1 -0.000000736 0.000001032 -0.000001261 36 1 -0.000000550 0.000000821 -0.000000868 37 1 -0.000000218 0.000000338 -0.000002046 38 1 -0.000000597 0.000000843 0.000001222 39 1 -0.000001165 0.000001584 0.000001279 40 1 0.000000436 -0.000000640 0.000001915 41 1 -0.000001422 0.000001985 0.000002164 42 1 0.000001045 -0.000001405 0.000002924 43 1 0.000001471 -0.000002081 -0.000002132 44 1 -0.000000545 0.000000721 0.000004105 45 1 0.000001021 -0.000001399 -0.000002921 46 1 -0.000000642 0.000000879 -0.000001395 47 1 0.000000540 -0.000000747 -0.000003432 48 1 -0.000001112 0.000001546 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004105 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 Search for a local minimum. Step number 116 out of a maximum of 270 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 17 18 19 116 DE= -3.18D-12 DEPred=-3.11D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00175 0.00207 0.00364 0.00437 0.00640 Eigenvalues --- 0.00669 0.01027 0.01320 0.01486 0.01548 Eigenvalues --- 0.01826 0.01900 0.01923 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02166 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02223 0.02241 Eigenvalues --- 0.02246 0.02257 0.02268 0.02305 0.02462 Eigenvalues --- 0.02510 0.02518 0.02802 0.03526 0.04067 Eigenvalues --- 0.04905 0.05128 0.05355 0.05633 0.05660 Eigenvalues --- 0.05684 0.05905 0.06184 0.06619 0.06982 Eigenvalues --- 0.07871 0.08485 0.08646 0.09224 0.12575 Eigenvalues --- 0.14308 0.14731 0.15560 0.15976 0.15999 Eigenvalues --- 0.16000 0.16006 0.16011 0.16013 0.16044 Eigenvalues --- 0.16063 0.16102 0.16163 0.16359 0.17207 Eigenvalues --- 0.17839 0.20243 0.21302 0.21850 0.22109 Eigenvalues --- 0.22565 0.22863 0.23277 0.24002 0.24218 Eigenvalues --- 0.24572 0.24769 0.24960 0.25010 0.25288 Eigenvalues --- 0.25453 0.25781 0.25981 0.26679 0.27474 Eigenvalues --- 0.28292 0.28746 0.31037 0.32035 0.32422 Eigenvalues --- 0.33045 0.33854 0.34285 0.34452 0.34466 Eigenvalues --- 0.34559 0.34715 0.34893 0.35249 0.35336 Eigenvalues --- 0.35367 0.35421 0.35467 0.35489 0.35553 Eigenvalues --- 0.35631 0.35899 0.36075 0.36264 0.36688 Eigenvalues --- 0.37395 0.41379 0.42149 0.42389 0.42907 Eigenvalues --- 0.43653 0.44890 0.45309 0.46003 0.46290 Eigenvalues --- 0.46613 0.46810 0.47333 0.47475 0.47741 Eigenvalues --- 0.48484 0.49432 0.49786 0.50547 0.52624 Eigenvalues --- 0.53372 0.54066 0.55729 0.56397 0.61284 Eigenvalues --- 0.63330 0.67038 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.60281171D-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: 0.55770 0.44230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 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-0.00000 0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.867279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634607 2.626970 2 9 0 -3.562399 -1.014991 1.752424 3 9 0 -6.953964 -0.905611 -1.479317 4 8 0 -0.769886 0.274418 -1.204639 5 7 0 -2.137343 1.986086 0.763341 6 7 0 1.555956 -1.068998 0.257764 7 7 0 -1.854317 2.696417 -0.350223 8 7 0 -3.725093 3.486003 0.631370 9 7 0 8.612472 0.930576 -1.744885 10 6 0 -1.497532 -0.216578 -0.102432 11 6 0 -0.873334 -1.583190 0.304559 12 6 0 -1.380406 0.793585 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536708 -0.889498 15 6 0 0.488938 -1.406938 0.914056 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417885 -0.209609 -1.772298 18 6 0 2.655411 -0.964869 1.078218 19 6 0 -5.274557 -0.972011 0.160033 20 6 0 -4.752576 -0.369369 -2.133831 21 6 0 -3.259342 2.458866 1.324976 22 6 0 2.411236 -1.234810 2.402463 23 6 0 -5.660629 -0.748167 -1.155021 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835241 3.584358 -0.383862 26 6 0 5.139127 -0.645853 1.221778 27 6 0 3.981906 -0.108041 -0.832015 28 6 0 6.341863 -0.258901 0.652608 29 6 0 5.179294 0.280073 -1.412965 30 6 0 6.366929 0.207644 -0.670668 31 6 0 7.604543 0.605917 -1.262783 32 1 0 -1.531696 -2.009324 1.068489 33 1 0 -0.329677 1.063316 1.196394 34 1 0 -1.763210 0.383648 2.000262 35 1 0 -0.133374 -2.135622 -1.652288 36 1 0 -1.793942 -2.674865 -1.328519 37 1 0 -0.424954 -3.511919 -0.571094 38 1 0 -0.984559 1.224245 -1.279154 39 1 0 -2.686339 0.080430 -2.518309 40 1 0 -5.988809 -1.266208 0.920316 41 1 0 -5.089216 -0.205174 -3.151711 42 1 0 -3.685190 2.035969 2.223795 43 1 0 3.094480 -1.210517 3.240058 44 1 0 -2.900067 4.327746 -1.166280 45 1 0 5.137000 -1.019479 2.240737 46 1 0 3.056236 -0.054314 -1.394937 47 1 0 7.263715 -0.320169 1.221964 48 1 0 5.202746 0.640961 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546388 4.266723 6.301646 0.000000 5 N 4.998373 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819710 7 N 5.870440 4.594912 6.344750 2.787847 1.350814 8 N 7.094318 4.641355 5.845244 4.734812 2.188177 9 N 9.345411 12.815767 15.676609 9.420778 11.088905 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112570 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558642 21 C 5.883535 3.513152 5.730096 4.167511 1.340834 22 C 1.712618 6.012918 10.143154 5.040684 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622828 11.078320 5.079523 6.601706 25 C 7.016884 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725503 12.393799 6.453746 7.751405 27 C 4.966721 8.026109 10.984005 4.781700 6.661511 28 C 6.077430 9.993782 13.481186 7.369585 8.772067 29 C 6.285473 9.386910 12.191235 5.952830 7.821762 30 C 6.759673 10.293579 13.391768 7.157075 8.805787 31 C 8.184271 11.679872 14.638365 8.381190 10.045615 32 H 2.797565 2.362249 6.091839 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565365 2.075257 34 H 3.292181 2.292313 6.380721 3.357084 2.058581 35 H 4.400366 4.960453 6.932770 2.532555 5.180698 36 H 4.822496 3.921075 5.456998 3.124470 5.120378 37 H 3.893421 4.634322 7.088419 3.854440 5.911095 38 H 5.145707 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779751 3.089600 5.748985 4.832827 2.128672 43 H 2.449533 6.823879 11.105706 6.074018 6.612440 44 H 7.958821 6.123917 6.627224 4.579149 3.128667 45 H 4.435732 8.713095 12.650818 6.959604 8.008257 46 H 4.892906 7.391557 10.046688 3.844931 5.982863 47 H 6.781245 10.861349 14.483855 8.413126 9.690667 48 H 7.109329 9.854703 12.292000 6.109306 8.119349 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984060 2.255388 0.000000 9 N 7.602850 10.705931 12.821556 0.000000 10 C 3.190635 2.945205 4.382875 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381875 1.549781 13 C 4.631070 3.311404 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865020 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151338 4.295948 12.857701 2.570216 17 C 5.440477 3.593331 4.419224 12.084298 2.544849 18 C 1.375787 5.981898 7.792353 6.859242 4.381874 19 C 6.831900 5.041405 4.743088 14.145604 3.860762 20 C 6.782830 4.580415 4.854477 13.433751 3.839953 21 C 6.063981 2.199277 1.324018 12.357172 3.507060 22 C 2.314894 6.420808 7.942127 7.768187 4.752869 23 C 7.360570 5.196236 4.986551 14.383586 4.326882 24 C 2.448881 6.707902 8.676402 5.391769 5.483912 25 C 6.430243 1.323550 1.353589 11.829839 4.039280 26 C 3.734634 7.908869 9.797714 4.832220 6.781081 27 C 2.827771 6.492966 8.628817 4.832619 5.528862 28 C 4.870018 8.770231 10.740967 3.509771 7.875786 29 C 4.211877 7.512644 9.682221 3.509991 6.822329 30 C 5.063325 8.595671 10.690737 2.592111 7.896367 31 C 6.457771 9.730004 11.842439 1.163507 9.212529 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997233 2.717273 4.209218 9.414392 2.165401 34 H 4.020366 3.298785 3.917583 11.044458 2.202767 35 H 2.764022 5.292033 7.051114 9.268223 2.818814 36 H 4.039421 5.459980 6.747355 11.021163 2.763028 37 H 3.252517 6.374582 7.829926 10.138472 3.497047 38 H 3.751706 1.945939 4.034374 9.612812 1.929712 39 H 5.198541 3.498034 4.753674 11.357115 2.708862 40 H 7.576367 5.866062 5.271756 15.004218 4.724331 41 H 7.518578 5.170313 5.458692 13.820468 4.711520 42 H 6.401228 3.227051 2.154068 12.969380 3.907832 43 H 3.358744 7.255677 8.681540 7.738357 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093716 8.330635 10.071054 5.636205 7.081816 46 H 2.451906 5.724638 7.913671 5.653692 4.736423 47 H 5.836860 9.731910 11.644296 3.490803 8.861388 48 H 4.845710 7.640593 9.859565 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525301 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678341 8.287732 6.582856 4.722097 27 C 5.200117 5.759665 6.970132 5.365711 4.115426 28 C 7.343974 7.804673 9.381881 7.655476 5.970183 29 C 6.561703 7.031629 8.235469 6.632373 5.500953 30 C 7.521938 7.961418 9.361827 7.679710 6.298334 31 C 8.895119 9.283998 10.655553 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865955 8.569702 6.883042 4.849195 46 H 4.546127 5.144324 6.109914 4.615892 3.708378 47 H 8.285434 8.716953 10.374168 8.627442 6.868295 48 H 7.026933 7.458850 8.474966 6.967877 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838652 4.145974 4.710839 22 C 6.647815 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085136 25 C 4.601333 4.081840 7.278764 5.196786 4.729749 26 C 9.105952 9.076191 2.508231 10.472750 10.449036 27 C 8.052220 7.459983 2.478453 9.349476 8.834829 28 C 10.292110 10.056604 3.777494 11.648707 11.439539 29 C 9.368408 8.618608 3.758438 10.645423 9.979152 30 C 10.413027 9.855469 4.267171 11.730552 11.230191 31 C 11.752568 11.064294 5.695749 13.053179 12.426114 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610852 5.446874 5.718830 34 H 2.909498 4.161985 4.710932 4.189727 5.156944 35 H 4.552305 3.809454 4.074757 5.574071 4.968759 36 H 3.364310 2.985234 5.339777 4.150925 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591605 7.107785 3.979089 5.090567 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482121 4.606841 7.994553 5.956906 5.141092 45 H 9.245344 9.484008 2.740933 10.617537 10.833430 46 H 7.273101 6.486969 2.665758 8.524213 7.850018 47 H 11.233636 11.093890 4.655401 12.600034 12.476179 48 H 9.695558 8.687900 4.628097 10.914045 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857941 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998844 0.000000 26 C 8.954564 3.030227 11.058679 1.403573 9.168605 27 C 7.979805 3.768085 9.669156 1.403586 7.765832 28 C 10.001074 4.411828 12.147705 2.425106 10.003207 29 C 9.135318 4.951213 10.891637 2.425923 8.729841 30 C 10.085420 5.212707 12.075195 2.799659 9.806345 31 C 11.320508 6.617609 13.334540 4.228263 10.891864 32 H 4.797423 4.233919 4.856193 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628421 3.889821 34 H 2.645932 4.495238 5.140690 5.978557 4.132535 35 H 6.304371 4.871089 5.720390 4.863594 6.451912 36 H 5.961848 5.803233 4.323602 6.375077 6.415182 37 H 6.875981 4.698004 5.949083 5.370865 7.496778 38 H 3.671569 5.579667 5.076559 5.535320 3.129969 39 H 4.555890 7.206186 3.375134 7.309503 4.105551 40 H 4.635722 8.529859 2.164046 9.964689 5.930755 41 H 5.521438 9.389663 2.146654 9.745893 5.205953 42 H 1.080770 6.920717 4.803142 8.245165 3.149570 43 H 7.583071 1.081193 9.807264 2.945890 8.443057 44 H 3.134987 8.478673 5.778038 8.577864 1.081206 45 H 9.134334 2.739035 11.322261 2.164496 9.572903 46 H 7.321238 4.028628 8.747727 2.148060 6.997979 47 H 10.884317 5.077076 13.148076 3.409861 10.945909 48 H 9.437094 5.892747 11.026523 3.411013 8.802570 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729723 4.906758 6.823006 6.145811 7.004472 34 H 7.021977 6.424166 8.241435 7.736873 8.559439 35 H 6.186997 4.660414 7.124839 5.841002 6.979141 36 H 7.660832 6.339994 8.715107 7.573957 8.679945 37 H 6.510585 5.574485 7.607194 6.818765 7.744336 38 H 6.873969 5.161462 7.720614 6.237183 7.446349 39 H 8.703657 6.880741 9.574878 7.945428 9.240759 40 H 11.149290 10.189561 12.374644 11.513545 12.544629 41 H 11.132861 9.363529 12.047627 10.425977 11.728992 42 H 9.277110 8.527551 10.405617 9.741061 10.619124 43 H 2.927948 4.311004 4.259808 5.312149 5.292813 44 H 9.750289 8.194479 10.476591 9.039943 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319172 3.301867 0.000000 34 H 9.922281 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287975 4.726967 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380497 4.308758 4.507653 4.621861 3.489772 40 H 13.894243 4.521065 6.126064 4.663045 6.454479 41 H 12.859138 5.806978 6.570258 6.160508 5.525873 42 H 11.902073 4.726168 3.641576 2.544433 6.711304 43 H 6.626890 5.172553 4.590396 5.260761 5.933794 44 H 11.144871 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842913 5.942495 7.045530 6.646673 46 H 4.597876 5.562343 4.407777 5.911535 3.817288 47 H 2.673530 8.957458 7.718438 9.087710 8.140891 48 H 2.673378 8.041151 6.631923 8.262787 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131074 4.670169 2.395804 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496994 5.225839 4.232032 43 H 6.849298 5.675187 6.556668 8.260944 9.374990 44 H 7.091290 8.242619 3.648784 4.462438 6.722093 45 H 7.969809 6.712226 7.409279 9.222958 11.206605 46 H 5.513251 4.975182 4.239828 5.852973 9.414984 47 H 9.700037 8.515747 8.756416 10.637372 13.289671 48 H 7.821476 7.238531 6.321542 7.909398 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585275 0.000000 44 H 5.411254 4.166686 9.274846 0.000000 45 H 11.589525 9.336332 2.281890 10.236944 0.000000 46 H 8.334111 7.931666 4.777179 7.398126 4.298749 47 H 13.104852 11.244268 4.716772 11.428441 2.459644 48 H 10.351438 10.132015 6.331947 8.992266 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056395556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513746736 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1517 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001182 -0.000001693 -0.000001352 2 9 0.000000803 -0.000001156 0.000000966 3 9 -0.000000634 0.000000896 0.000002588 4 8 -0.000000527 0.000000745 0.000000539 5 7 0.000000428 -0.000000605 0.000002278 6 7 0.000000198 -0.000000146 -0.000001334 7 7 -0.000000157 0.000000218 0.000002549 8 7 0.000000368 -0.000000428 0.000003864 9 7 -0.000000777 0.000001160 -0.000003259 10 6 0.000000007 0.000000043 0.000000550 11 6 0.000000153 -0.000000198 -0.000000583 12 6 0.000000495 -0.000000721 0.000001151 13 6 -0.000000178 0.000000279 0.000001121 14 6 -0.000000375 0.000000537 -0.000001240 15 6 0.000000424 -0.000000614 -0.000001082 16 6 0.000000193 -0.000000356 0.000001362 17 6 -0.000000827 0.000001106 0.000001371 18 6 0.000000494 -0.000000693 -0.000001793 19 6 0.000000095 -0.000000142 0.000001780 20 6 -0.000000963 0.000001321 0.000001941 21 6 0.000000517 -0.000000798 0.000003043 22 6 0.000001125 -0.000001531 -0.000001908 23 6 -0.000000514 0.000000701 0.000002071 24 6 0.000000208 -0.000000313 -0.000002116 25 6 -0.000000310 0.000000240 0.000003689 26 6 0.000000532 -0.000000776 -0.000002716 27 6 -0.000000373 0.000000536 -0.000001807 28 6 0.000000296 -0.000000430 -0.000002922 29 6 -0.000000713 0.000000917 -0.000002149 30 6 -0.000000310 0.000000448 -0.000002704 31 6 -0.000000476 0.000000856 -0.000003052 32 1 0.000000492 -0.000000706 -0.000000565 33 1 0.000000556 -0.000000779 0.000000859 34 1 0.000000895 -0.000001318 0.000001080 35 1 -0.000000718 0.000001049 -0.000001283 36 1 -0.000000582 0.000000826 -0.000000881 37 1 -0.000000229 0.000000350 -0.000002028 38 1 -0.000000582 0.000000801 0.000001267 39 1 -0.000001110 0.000001586 0.000001291 40 1 0.000000433 -0.000000636 0.000001917 41 1 -0.000001404 0.000001975 0.000002198 42 1 0.000000998 -0.000001477 0.000003013 43 1 0.000001473 -0.000002073 -0.000002145 44 1 -0.000000526 0.000000690 0.000004125 45 1 0.000001029 -0.000001423 -0.000002942 46 1 -0.000000603 0.000000898 -0.000001380 47 1 0.000000576 -0.000000757 -0.000003451 48 1 -0.000001084 0.000001583 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004125 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 Search for a local minimum. Step number 117 out of a maximum of 270 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 18 19 117 DE= -2.96D-11 DEPred=-1.87D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00199 0.00284 0.00383 0.00407 0.00636 Eigenvalues --- 0.00669 0.01021 0.01323 0.01492 0.01549 Eigenvalues --- 0.01827 0.01900 0.01921 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02166 0.02174 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02241 Eigenvalues --- 0.02245 0.02257 0.02269 0.02309 0.02455 Eigenvalues --- 0.02510 0.02518 0.02798 0.03546 0.04024 Eigenvalues --- 0.04904 0.04999 0.05348 0.05634 0.05656 Eigenvalues --- 0.05683 0.05918 0.06174 0.06619 0.06985 Eigenvalues --- 0.07865 0.08457 0.08624 0.09224 0.12536 Eigenvalues --- 0.14148 0.14724 0.15544 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16013 0.16038 Eigenvalues --- 0.16062 0.16097 0.16160 0.16362 0.17183 Eigenvalues --- 0.17842 0.20222 0.21328 0.21838 0.22082 Eigenvalues --- 0.22559 0.22858 0.23154 0.23909 0.24200 Eigenvalues --- 0.24510 0.24766 0.24953 0.25013 0.25280 Eigenvalues --- 0.25473 0.25788 0.25980 0.26538 0.27505 Eigenvalues --- 0.28294 0.28676 0.30986 0.31930 0.32421 Eigenvalues --- 0.33026 0.33844 0.34276 0.34452 0.34463 Eigenvalues --- 0.34557 0.34689 0.34894 0.35084 0.35336 Eigenvalues --- 0.35365 0.35412 0.35461 0.35483 0.35554 Eigenvalues --- 0.35608 0.35899 0.36069 0.36247 0.36613 Eigenvalues --- 0.37347 0.41376 0.42192 0.42378 0.42870 Eigenvalues --- 0.43646 0.44777 0.45315 0.46001 0.46263 Eigenvalues --- 0.46611 0.46826 0.47254 0.47443 0.47744 Eigenvalues --- 0.48401 0.49414 0.49780 0.50498 0.52652 Eigenvalues --- 0.53253 0.54042 0.55589 0.56421 0.61323 Eigenvalues --- 0.63298 0.66746 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.55420697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98865711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000783 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12613 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 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0.00000 0.00000 0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.566247D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626969 2 9 0 -3.562397 -1.014987 1.752426 3 9 0 -6.953967 -0.905607 -1.479310 4 8 0 -0.769887 0.274412 -1.204644 5 7 0 -2.137337 1.986085 0.763335 6 7 0 1.555954 -1.069000 0.257764 7 7 0 -1.854312 2.696413 -0.350232 8 7 0 -3.725082 3.486008 0.631365 9 7 0 8.612468 0.930592 -1.744879 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583193 0.304559 12 6 0 -1.380402 0.793584 1.067039 13 6 0 -2.971691 -0.418614 -0.466269 14 6 0 -0.802355 -2.536714 -0.889497 15 6 0 0.488936 -1.406942 0.914056 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274557 -0.972007 0.160038 20 6 0 -4.752579 -0.369371 -2.133829 21 6 0 -3.259333 2.458871 1.324972 22 6 0 2.411235 -1.234817 2.402462 23 6 0 -5.660631 -0.748165 -1.155016 24 6 0 3.942451 -0.572230 0.492004 25 6 0 -2.835233 3.584358 -0.383869 26 6 0 5.139126 -0.645861 1.221776 27 6 0 3.981902 -0.108031 -0.832010 28 6 0 6.341862 -0.258904 0.652608 29 6 0 5.179290 0.280088 -1.412959 30 6 0 6.366926 0.207651 -0.670664 31 6 0 7.604539 0.605929 -1.262778 32 1 0 -1.531698 -2.009325 1.068490 33 1 0 -0.329673 1.063313 1.196387 34 1 0 -1.763205 0.383649 2.000259 35 1 0 -0.133375 -2.135630 -1.652287 36 1 0 -1.793945 -2.674870 -1.328518 37 1 0 -0.424959 -3.511925 -0.571091 38 1 0 -0.984558 1.224239 -1.279160 39 1 0 -2.686341 0.080423 -2.518310 40 1 0 -5.988809 -1.266200 0.920323 41 1 0 -5.089220 -0.205179 -3.151708 42 1 0 -3.685180 2.035977 2.223793 43 1 0 3.094480 -1.210524 3.240057 44 1 0 -2.900058 4.327744 -1.166289 45 1 0 5.137000 -1.019496 2.240732 46 1 0 3.056232 -0.054297 -1.394930 47 1 0 7.263714 -0.320178 1.221961 48 1 0 5.202740 0.640985 -2.436270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466343 6.049072 2.944942 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819704 7 N 5.870444 4.594912 6.344750 2.787847 1.350815 8 N 7.094321 4.641357 5.845248 4.734813 2.188177 9 N 9.345411 12.815762 15.676608 9.420775 11.088891 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814174 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637173 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883537 3.513154 5.730099 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078319 5.079522 6.601698 25 C 7.016887 5.123133 6.190618 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453747 7.751401 27 C 4.966721 8.026104 10.984005 4.781696 6.661496 28 C 6.077430 9.993779 13.481186 7.369585 8.772061 29 C 6.285472 9.386905 12.191235 5.952826 7.821746 30 C 6.759673 10.293574 13.391768 7.157073 8.805775 31 C 8.184271 11.679867 14.638365 8.381187 10.045602 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532555 5.180698 36 H 4.822495 3.921078 5.457001 3.124468 5.120378 37 H 3.893418 4.634323 7.088420 3.854440 5.911095 38 H 5.145711 4.566170 6.341148 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779753 3.089602 5.748988 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612440 44 H 7.958825 6.123917 6.627226 4.579149 3.128667 45 H 4.435732 8.713093 12.650817 6.959607 8.008258 46 H 4.892906 7.391551 10.046687 3.844924 5.982844 47 H 6.781245 10.861346 14.483855 8.413126 9.690663 48 H 7.109329 9.854697 12.291999 6.109300 8.119328 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705917 12.821538 0.000000 10 C 3.190633 2.945205 4.382877 10.306586 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311404 4.125344 11.732346 1.531776 14 C 3.005331 5.364983 6.865022 10.069398 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151338 4.295951 12.857698 2.570216 17 C 5.440477 3.593331 4.419228 12.084298 2.544849 18 C 1.375787 5.981895 7.792348 6.859242 4.381872 19 C 6.831899 5.041405 4.743091 14.145602 3.860762 20 C 6.782831 4.580415 4.854481 13.433751 3.839953 21 C 6.063975 2.199276 1.324018 12.357155 3.507061 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196236 4.986554 14.383585 4.326882 24 C 2.448881 6.707895 8.676393 5.391769 5.483909 25 C 6.430238 1.323550 1.353589 11.829822 4.039280 26 C 3.734633 7.908867 9.797710 4.832220 6.781080 27 C 2.827772 6.492951 8.628800 4.832619 5.528857 28 C 4.870017 8.770226 10.740958 3.509771 7.875784 29 C 4.211878 7.512627 9.682201 3.509991 6.822324 30 C 5.063325 8.595660 10.690722 2.592111 7.896363 31 C 6.457771 9.729991 11.842422 1.163507 9.212525 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414379 2.165401 34 H 4.020361 3.298785 3.917584 11.044447 2.202766 35 H 2.764023 5.292033 7.051116 9.268228 2.818815 36 H 4.039422 5.459979 6.747358 11.021167 2.763028 37 H 3.252521 6.374582 7.829928 10.138481 3.497047 38 H 3.751704 1.945939 4.034375 9.612805 1.929712 39 H 5.198541 3.498035 4.753677 11.357115 2.708862 40 H 7.576366 5.866062 5.271758 15.004215 4.724331 41 H 7.518579 5.170313 5.458697 13.820470 4.711520 42 H 6.401222 3.227051 2.154068 12.969363 3.907833 43 H 3.358744 7.255679 8.681539 7.738356 5.765999 44 H 7.142046 2.102564 2.149592 12.017224 4.873372 45 H 4.093715 8.330638 10.071054 5.636206 7.081816 46 H 2.451907 5.724617 7.913650 5.653692 4.736416 47 H 5.836860 9.731907 11.644291 3.490803 8.861387 48 H 4.845710 7.640571 9.859541 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402280 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183846 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153825 6.678337 8.287732 6.582856 4.722097 27 C 5.200118 5.759653 6.970129 5.365717 4.115426 28 C 7.343973 7.804668 9.381880 7.655477 5.970183 29 C 6.561703 7.031616 8.235466 6.632379 5.500953 30 C 7.521939 7.961408 9.361825 7.679714 6.298334 31 C 8.895119 9.283988 10.655551 8.982839 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238009 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339610 6.865956 8.569702 6.883039 4.849194 46 H 4.546128 5.144308 6.109910 4.615901 3.708378 47 H 8.285433 8.716950 10.374167 8.627442 6.868295 48 H 7.026934 7.458835 8.474962 6.967886 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838647 4.145976 4.710842 22 C 6.647813 7.242812 1.373359 8.010552 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601334 4.081842 7.278760 5.196787 4.729751 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052216 7.459982 2.478453 9.349474 8.834829 28 C 10.292108 10.056605 3.777494 11.648705 11.439539 29 C 9.368404 8.618607 3.758438 10.645421 9.979152 30 C 10.413024 9.855469 4.267171 11.730549 11.230192 31 C 11.752565 11.064294 5.695749 13.053176 12.426114 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610847 5.446873 5.718831 34 H 2.909497 4.161984 4.710927 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985234 5.339778 4.150928 3.836322 37 H 4.554219 4.615819 4.323929 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107779 3.979092 5.090570 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482122 4.606843 7.994550 5.956907 5.141095 45 H 9.245343 9.484008 2.740933 10.617536 10.833431 46 H 7.273096 6.486967 2.665758 8.524210 7.850017 47 H 11.233635 11.093891 4.655401 12.600032 12.476179 48 H 9.695553 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857933 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998837 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168601 27 C 7.979789 3.768084 9.669155 1.403586 7.765816 28 C 10.001066 4.411828 12.147705 2.425106 10.003201 29 C 9.135300 4.951212 10.891636 2.425923 8.729823 30 C 10.085406 5.212707 12.075194 2.799659 9.806331 31 C 11.320493 6.617608 13.334539 4.228263 10.891849 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628412 3.889822 34 H 2.645932 4.495236 5.140690 5.978550 4.132535 35 H 6.304373 4.871088 5.720394 4.863596 6.451913 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949084 5.370870 7.496779 38 H 3.671569 5.579669 5.076559 5.535318 3.129969 39 H 4.555892 7.206188 3.375134 7.309504 4.105554 40 H 4.635723 8.529857 2.164046 9.964686 5.930756 41 H 5.521441 9.389664 2.146654 9.745894 5.205956 42 H 1.080770 6.920714 4.803146 8.245156 3.149570 43 H 7.583070 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478673 5.778040 8.577857 1.081206 45 H 9.134334 2.739036 11.322260 2.164496 9.572905 46 H 7.321218 4.028627 8.747726 2.148060 6.997958 47 H 10.884312 5.077076 13.148076 3.409861 10.945905 48 H 9.437072 5.892746 11.026522 3.411013 8.802546 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134053 8.076501 7.512413 8.386173 33 H 5.729719 4.906742 6.823000 6.145795 7.004461 34 H 7.021973 6.424154 8.241429 7.736861 8.559430 35 H 6.186996 4.660420 7.124839 5.841008 6.979144 36 H 7.660832 6.339999 8.715107 7.573962 8.679949 37 H 6.510586 5.574495 7.607197 6.818776 7.744343 38 H 6.873969 5.161454 7.720613 6.237174 7.446343 39 H 8.703659 6.880741 9.574880 7.945428 9.240759 40 H 11.149288 10.189559 12.374642 11.513541 12.544627 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277104 8.527535 10.405608 9.741044 10.619110 43 H 2.927948 4.311002 4.259808 5.312147 5.292812 44 H 9.750286 8.194463 10.476584 9.039924 10.153709 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301867 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611339 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621860 3.489774 40 H 13.894240 4.521065 6.126064 4.663045 6.454482 41 H 12.859140 5.806977 6.570259 6.160508 5.525876 42 H 11.902058 4.726170 3.641575 2.544433 6.711306 43 H 6.626889 5.172553 4.590396 5.260760 5.933793 44 H 11.144855 6.857485 4.779711 5.184143 7.047406 45 H 4.583158 6.842912 5.942496 7.045529 6.646669 46 H 4.597876 5.562344 4.407757 5.911521 3.817298 47 H 2.673530 8.957457 7.718434 9.087706 8.140890 48 H 2.673378 8.041153 6.631904 8.262772 6.066163 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395804 0.000000 40 H 4.963720 6.182558 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195786 7.015670 4.496995 5.225841 4.232034 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091291 8.242620 3.648784 4.462440 6.722093 45 H 7.969806 6.712223 7.409282 9.222959 11.206604 46 H 5.513259 4.975197 4.239815 5.852972 9.414981 47 H 9.700036 8.515748 8.756416 10.637374 13.289669 48 H 7.821483 7.238545 6.321530 7.909397 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411257 4.166685 9.274847 0.000000 45 H 11.589526 9.336330 2.281892 10.236947 0.000000 46 H 8.334112 7.931648 4.777178 7.398105 4.298749 47 H 13.104854 11.244261 4.716772 11.428438 2.459644 48 H 10.351439 10.131994 6.331945 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057730723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515081959 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2266 83. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001188 -0.000001699 -0.000001389 2 9 0.000000825 -0.000001164 0.000000993 3 9 -0.000000552 0.000000904 0.000002608 4 8 -0.000000541 0.000000753 0.000000556 5 7 0.000000583 -0.000000508 0.000002039 6 7 0.000000133 -0.000000217 -0.000001311 7 7 -0.000000220 0.000000300 0.000002583 8 7 0.000000255 -0.000000366 0.000003762 9 7 -0.000000673 0.000001169 -0.000003312 10 6 0.000000097 0.000000098 0.000000542 11 6 0.000000246 -0.000000261 -0.000000568 12 6 0.000000475 -0.000000734 0.000001161 13 6 -0.000000036 0.000000296 0.000001140 14 6 -0.000000375 0.000000557 -0.000001212 15 6 0.000000326 -0.000000575 -0.000001101 16 6 0.000000116 -0.000000403 0.000001503 17 6 -0.000000946 0.000001137 0.000001184 18 6 0.000000644 -0.000000650 -0.000001749 19 6 -0.000000012 -0.000000141 0.000001661 20 6 -0.000001008 0.000001301 0.000002016 21 6 0.000000411 -0.000000809 0.000003182 22 6 0.000001115 -0.000001509 -0.000001942 23 6 -0.000000492 0.000000705 0.000002039 24 6 0.000000161 -0.000000315 -0.000002148 25 6 -0.000000106 0.000000067 0.000003742 26 6 0.000000497 -0.000000747 -0.000002736 27 6 -0.000000325 0.000000501 -0.000001750 28 6 0.000000332 -0.000000367 -0.000003038 29 6 -0.000000623 0.000000900 -0.000002114 30 6 -0.000000181 0.000000473 -0.000002761 31 6 -0.000000824 0.000000769 -0.000002884 32 1 0.000000474 -0.000000712 -0.000000566 33 1 0.000000527 -0.000000788 0.000000846 34 1 0.000000883 -0.000001319 0.000001111 35 1 -0.000000719 0.000001052 -0.000001293 36 1 -0.000000602 0.000000823 -0.000000890 37 1 -0.000000230 0.000000354 -0.000002038 38 1 -0.000000590 0.000000801 0.000001262 39 1 -0.000001096 0.000001595 0.000001302 40 1 0.000000455 -0.000000641 0.000001925 41 1 -0.000001378 0.000001978 0.000002230 42 1 0.000000960 -0.000001521 0.000003094 43 1 0.000001470 -0.000002077 -0.000002134 44 1 -0.000000541 0.000000700 0.000004129 45 1 0.000001038 -0.000001403 -0.000002930 46 1 -0.000000600 0.000000889 -0.000001398 47 1 0.000000548 -0.000000746 -0.000003446 48 1 -0.000001088 0.000001551 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004129 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000047 Search for a local minimum. Step number 118 out of a maximum of 270 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 19 118 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.35744082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005620 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.181138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634556 2.626978 2 9 0 -3.562408 -1.015021 1.752410 3 9 0 -6.953946 -0.905630 -1.479361 4 8 0 -0.769882 0.274460 -1.204607 5 7 0 -2.137377 1.986086 0.763378 6 7 0 1.555966 -1.068991 0.257763 7 7 0 -1.854342 2.696437 -0.350171 8 7 0 -3.725157 3.485971 0.631392 9 7 0 8.612498 0.930485 -1.744924 10 6 0 -1.497534 -0.216558 -0.102416 11 6 0 -0.873326 -1.583171 0.304562 12 6 0 -1.380430 0.793591 1.067074 13 6 0 -2.971687 -0.418602 -0.466269 14 6 0 -0.802340 -2.536676 -0.889506 15 6 0 0.488944 -1.406915 0.914059 16 6 0 -3.934270 -0.801770 0.468420 17 6 0 -3.417872 -0.209582 -1.772299 18 6 0 2.655420 -0.964850 1.078218 19 6 0 -5.274553 -0.972036 0.160004 20 6 0 -4.752558 -0.369352 -2.133846 21 6 0 -3.259399 2.458836 1.324995 22 6 0 2.411240 -1.234767 2.402467 23 6 0 -5.660616 -0.748176 -1.155050 24 6 0 3.942465 -0.572231 0.491998 25 6 0 -2.835284 3.584358 -0.383818 26 6 0 5.139132 -0.645806 1.221788 27 6 0 3.981928 -0.108110 -0.832044 28 6 0 6.341872 -0.258876 0.652609 29 6 0 5.179320 0.279982 -1.413002 30 6 0 6.366948 0.207598 -0.670690 31 6 0 7.604565 0.605847 -1.262815 32 1 0 -1.531685 -2.009318 1.068488 33 1 0 -0.329705 1.063332 1.196436 34 1 0 -1.763236 0.383639 2.000286 35 1 0 -0.133369 -2.135574 -1.652296 36 1 0 -1.793930 -2.674839 -1.328524 37 1 0 -0.424929 -3.511886 -0.571115 38 1 0 -0.984563 1.224286 -1.279113 39 1 0 -2.686323 0.080477 -2.518299 40 1 0 -5.988807 -1.266253 0.920277 41 1 0 -5.089191 -0.205145 -3.151726 42 1 0 -3.685257 2.035916 2.223800 43 1 0 3.094482 -1.210465 3.240063 44 1 0 -2.900108 4.327755 -1.166228 45 1 0 5.136998 -1.019375 2.240768 46 1 0 3.056264 -0.054417 -1.394978 47 1 0 7.263717 -0.320107 1.221978 48 1 0 5.202779 0.640816 -2.436335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770173 4.686026 0.000000 4 O 4.546363 4.266721 6.301647 0.000000 5 N 4.998346 3.466343 6.049069 2.944940 0.000000 6 N 2.562184 5.332413 8.686937 3.058260 4.819743 7 N 5.870407 4.594916 6.344755 2.787846 1.350814 8 N 7.094296 4.641346 5.845213 4.734801 2.188177 9 N 9.345413 12.815798 15.676608 9.420794 11.088990 10 C 3.816009 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106480 6.373019 2.395639 3.814176 12 C 3.593818 2.915783 6.358912 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952715 4.112557 6.391439 2.828927 4.996971 15 C 1.749286 4.155703 7.834306 2.983356 4.293335 16 C 5.234481 1.353657 3.594868 3.737732 3.329860 17 C 6.232844 3.618451 3.615814 2.751077 3.590304 18 C 2.536819 6.254473 9.944075 4.298822 5.637202 19 C 6.553969 2.338599 2.347826 4.869084 4.353897 20 C 7.393719 4.115377 2.358400 4.140011 4.558637 21 C 5.883516 3.513143 5.730071 4.167503 1.340835 22 C 1.712617 6.012930 10.143156 5.040663 5.809511 23 C 7.505223 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622848 11.078320 5.079524 6.601750 25 C 7.016854 5.123130 6.190604 3.986854 2.087488 26 C 4.703082 8.725518 12.393798 6.453737 7.751424 27 C 4.966722 8.026138 10.984006 4.781722 6.661601 28 C 6.077431 9.993801 13.481185 7.369582 8.772102 29 C 6.285474 9.386941 12.191235 5.952853 7.821859 30 C 6.759675 10.293605 13.391767 7.157086 8.805857 31 C 8.184273 11.679900 14.638364 8.381203 10.045693 32 H 2.797569 2.362246 6.091844 3.311034 4.052555 33 H 3.242684 3.883171 7.410618 2.565361 2.075257 34 H 3.292164 2.292315 6.380722 3.357084 2.058582 35 H 4.400381 4.960440 6.932743 2.532556 5.180696 36 H 4.822507 3.921053 5.456978 3.124484 5.120374 37 H 3.893446 4.634315 7.088409 3.854442 5.911095 38 H 5.145678 4.566170 6.341149 0.976631 2.465986 39 H 6.426526 4.495174 4.501600 2.331558 3.834331 40 H 6.972108 2.577398 2.611475 5.841756 5.043396 41 H 8.346438 5.199760 2.600922 4.762113 5.370543 42 H 5.779739 3.089582 5.748949 4.832816 2.128673 43 H 2.449531 6.823891 11.105710 6.073994 6.612432 44 H 7.958789 6.123915 6.627214 4.579142 3.128666 45 H 4.435732 8.713104 12.650819 6.959587 8.008246 46 H 4.892908 7.391591 10.046690 3.844970 5.982981 47 H 6.781245 10.861365 14.483853 8.413117 9.690687 48 H 7.109331 9.854738 12.291999 6.109341 8.119471 6 7 8 9 10 6 N 0.000000 7 N 5.116467 0.000000 8 N 6.984091 2.255388 0.000000 9 N 7.602849 10.706011 12.821666 0.000000 10 C 3.190648 2.945206 4.382864 10.306614 0.000000 11 C 2.483552 4.439157 5.825458 10.024955 1.556566 12 C 3.570240 2.419504 3.596731 10.381940 1.549781 13 C 4.631076 3.311405 4.125320 11.732363 1.531776 14 C 3.005317 5.364985 6.865002 10.069366 2.546714 15 C 1.297479 4.891500 6.463659 8.861476 2.529084 16 C 5.500770 4.151342 4.295929 12.857721 2.570215 17 C 5.440478 3.593330 4.419193 12.084300 2.544849 18 C 1.375788 5.981912 7.792382 6.859242 4.381879 19 C 6.831906 5.041410 4.743065 14.145618 3.860761 20 C 6.782829 4.580416 4.854442 13.433748 3.839953 21 C 6.064015 2.199277 1.324018 12.357273 3.507050 22 C 2.314893 6.420792 7.942130 7.768190 4.752862 23 C 7.360571 5.196240 4.986520 14.383589 4.326881 24 C 2.448880 6.707936 8.676454 5.391770 5.483924 25 C 6.430269 1.323549 1.353590 11.829935 4.039273 26 C 3.734636 7.908876 9.797742 4.832220 6.781084 27 C 2.827767 6.493053 8.628918 4.832619 5.528890 28 C 4.870019 8.770255 10.741014 3.509771 7.875794 29 C 4.211874 7.512740 9.682335 3.509992 6.822358 30 C 5.063325 8.595735 10.690824 2.592111 7.896387 31 C 6.457770 9.730078 11.842539 1.163507 9.212551 32 H 3.327924 4.925529 5.933007 10.929876 2.141534 33 H 2.997276 2.717268 4.209222 9.414470 2.165400 34 H 4.020401 3.298785 3.917584 11.044524 2.202769 35 H 2.764015 5.292033 7.051094 9.268198 2.818811 36 H 4.039413 5.459985 6.747332 11.021139 2.763030 37 H 3.252494 6.374583 7.829912 10.138421 3.497048 38 H 3.751719 1.945939 4.034365 9.612850 1.929712 39 H 5.198540 3.498031 4.753643 11.357112 2.708864 40 H 7.576374 5.866068 5.271736 15.004236 4.724330 41 H 7.518574 5.170313 5.458654 13.820457 4.711520 42 H 6.401263 3.227052 2.154069 12.969485 3.907819 43 H 3.358744 7.255655 8.681541 7.738364 5.765989 44 H 7.142074 2.102564 2.149591 12.017340 4.873366 45 H 4.093722 8.330610 10.071049 5.636204 7.081811 46 H 2.451899 5.724760 7.913797 5.653693 4.736463 47 H 5.836863 9.731917 11.644328 3.490802 8.861392 48 H 4.845705 7.640721 9.859710 3.491152 7.146780 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502775 2.891401 3.854612 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829210 4.486604 17 C 3.560170 3.635872 1.395881 3.610498 4.890126 18 C 3.665094 4.402309 5.860731 4.277696 2.217203 19 C 4.445804 4.370859 2.449836 4.852860 5.828861 20 C 4.740003 4.792659 2.440234 4.674388 6.151391 21 C 4.803379 2.523903 3.401624 5.991351 5.400275 22 C 3.912923 4.502695 6.153996 4.781124 2.437255 23 C 5.074034 5.063089 2.795242 5.183829 6.521674 24 C 4.924325 5.525340 6.981932 5.317967 3.577937 25 C 5.570144 3.465555 4.006132 6.469593 6.135779 26 C 6.153829 6.678359 8.287734 6.582859 4.722100 27 C 5.200113 5.759739 6.970148 5.365674 4.115423 28 C 7.343975 7.804704 9.381885 7.655472 5.970185 29 C 6.561699 7.031706 8.235486 6.632334 5.500950 30 C 7.521937 7.961474 9.361838 7.679688 6.298334 31 C 8.895117 9.284060 10.655566 8.982809 7.708570 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455543 4.187432 2.617641 34 H 2.745135 1.088800 2.861439 4.219296 3.075434 35 H 2.163787 4.186901 3.522883 1.090986 2.739415 36 H 2.169382 4.235549 2.687230 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728866 39 H 3.744760 3.881854 2.131042 3.612734 4.906704 40 H 5.162140 5.049916 3.426957 5.638150 6.479282 41 H 5.623023 5.705318 3.426524 5.378732 7.006457 42 H 4.968725 2.862449 3.710837 6.237987 5.567088 43 H 4.949705 5.363111 7.152786 5.830729 3.498245 44 H 6.419511 4.448301 4.798226 7.183148 6.978518 45 H 6.339618 6.865950 8.569700 6.883063 4.849201 46 H 4.546119 5.144421 6.109936 4.615835 3.708373 47 H 8.285437 8.716972 10.374169 8.627446 6.868298 48 H 7.026926 7.458944 8.474988 6.967825 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751352 0.000000 19 C 1.385810 2.786107 7.982959 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438127 4.091308 6.838684 4.145954 4.710812 22 C 6.647820 7.242805 1.373359 8.010560 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880114 7.709287 1.467749 9.231656 9.085133 25 C 4.601326 4.081822 7.278782 5.196779 4.729732 26 C 9.105959 9.076186 2.508231 10.472756 10.449030 27 C 8.052239 7.459988 2.478452 9.349490 8.834828 28 C 10.292120 10.056600 3.777494 11.648715 11.439533 29 C 9.368428 8.618612 3.758438 10.645438 9.979151 30 C 10.413044 9.855470 4.267171 11.730564 11.230188 31 C 11.752586 11.064295 5.695749 13.053191 12.426110 32 H 2.755116 3.855751 4.315421 3.988778 4.828918 33 H 4.123287 4.468833 3.610882 5.446873 5.718827 34 H 2.909501 4.161986 4.710961 4.189730 5.156946 35 H 4.552287 3.809436 4.074757 5.574048 4.968736 36 H 3.364290 2.985233 5.339774 4.150901 3.836313 37 H 4.554210 4.615816 4.323915 5.523062 5.571896 38 H 3.982405 2.867090 4.857859 5.029801 4.179479 39 H 3.355030 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650923 1.083854 3.414734 41 H 3.846461 2.167059 8.857120 3.404414 1.084604 42 H 3.346017 4.591575 7.107823 3.979057 5.090533 43 H 7.566531 8.278665 2.219612 8.921006 9.547901 44 H 5.482116 4.606825 7.994567 5.956901 5.141077 45 H 9.245349 9.484001 2.740935 10.617542 10.833425 46 H 7.273125 6.486978 2.665757 8.524230 7.850020 47 H 11.233644 11.093884 4.655401 12.600040 12.476172 48 H 9.695582 8.687908 4.628097 10.914062 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852721 0.000000 23 C 4.711835 8.834452 0.000000 24 C 7.857995 2.536434 9.744890 0.000000 25 C 2.089669 7.649403 5.229547 7.998885 0.000000 26 C 8.954594 3.030226 11.058679 1.403573 9.168618 27 C 7.979903 3.768087 9.669161 1.403585 7.765926 28 C 10.001122 4.411829 12.147705 2.425106 10.003240 29 C 9.135426 4.951216 10.891641 2.425923 8.729948 30 C 10.085504 5.212710 12.075198 2.799660 9.806420 31 C 11.320602 6.617611 13.334542 4.228264 10.891952 32 H 4.797414 4.233921 4.856198 5.688926 5.924337 33 H 3.247624 3.774725 6.101611 4.628470 3.889820 34 H 2.645933 4.495246 5.140692 5.978599 4.132534 35 H 6.304357 4.871097 5.720365 4.863585 6.451899 36 H 5.961827 5.803237 4.323584 6.375068 6.415173 37 H 6.875970 4.698012 5.949074 5.370839 7.496771 38 H 3.671562 5.579646 5.076561 5.535332 3.129962 39 H 4.555867 7.206175 3.375134 7.309497 4.105531 40 H 4.635704 8.529869 2.164046 9.964701 5.930751 41 H 5.521410 9.389656 2.146654 9.745885 5.205934 42 H 1.080771 6.920734 4.803108 8.245223 3.149571 43 H 7.583077 1.081193 9.807266 2.945892 8.443043 44 H 3.134987 8.478659 5.778028 8.577901 1.081206 45 H 9.134335 2.739033 11.322261 2.164496 9.572883 46 H 7.321358 4.028631 8.747734 2.148059 6.998104 47 H 10.884351 5.077075 13.148075 3.409862 10.945924 48 H 9.437227 5.892751 11.026529 3.411013 8.802711 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451645 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729744 4.906851 6.823043 6.145906 7.004542 34 H 7.022001 6.424237 8.241470 7.736948 8.559498 35 H 6.187005 4.660375 7.124839 5.840962 6.979121 36 H 7.660836 6.339963 8.715104 7.573924 8.679927 37 H 6.510582 5.574420 7.607178 6.818698 7.744293 38 H 6.873964 5.161510 7.720619 6.237233 7.446378 39 H 8.703647 6.880741 9.574869 7.945428 9.240754 40 H 11.149300 10.189578 12.374656 11.513561 12.544644 41 H 11.132851 9.363522 12.047615 10.425968 11.728981 42 H 9.277149 8.527647 10.405672 9.741168 10.619211 43 H 2.927946 4.311010 4.259810 5.312156 5.292819 44 H 9.750298 8.194572 10.476619 9.040051 10.153797 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149305 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319246 3.301863 0.000000 34 H 9.922344 2.578392 1.778530 0.000000 35 H 8.218438 3.061681 4.287985 4.726971 0.000000 36 H 9.954845 2.501471 4.742710 4.520642 1.775697 37 H 9.050246 2.484133 4.905702 4.855747 1.774315 38 H 8.611379 4.033208 2.565752 3.473827 3.486037 39 H 10.380493 4.308767 4.507650 4.621862 3.489759 40 H 13.894259 4.521067 6.126065 4.663048 6.454456 41 H 12.859126 5.806986 6.570255 6.160509 5.525849 42 H 11.902170 4.726154 3.641583 2.544433 6.711286 43 H 6.626896 5.172555 4.590384 5.260764 5.933804 44 H 11.144958 6.857480 4.779708 5.184143 7.047392 45 H 4.583157 6.842921 5.942486 7.045532 6.646700 46 H 4.597876 5.562335 4.407899 5.911623 3.817222 47 H 2.673530 8.957461 7.718460 9.087734 8.140900 48 H 2.673378 8.041144 6.632038 8.262876 6.066097 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982549 4.821387 0.000000 39 H 3.131086 4.670171 2.395803 0.000000 40 H 4.963689 6.182545 6.006876 4.954179 0.000000 41 H 4.503576 6.272912 4.732645 2.501316 4.303076 42 H 6.195752 7.015653 4.496987 5.225813 4.232002 43 H 6.849303 5.675198 6.556643 8.260931 9.375002 44 H 7.091284 8.242611 3.648778 4.462419 6.722090 45 H 7.969829 6.712252 7.409256 9.222947 11.206614 46 H 5.513203 4.975092 4.239904 5.852978 9.415002 47 H 9.700041 8.515745 8.756411 10.637361 13.289681 48 H 7.821429 7.238444 6.321613 7.909401 11.838723 41 42 43 44 45 41 H 0.000000 42 H 5.990798 0.000000 43 H 10.432552 7.585291 0.000000 44 H 5.411236 4.166686 9.274826 0.000000 45 H 11.589517 9.336342 2.281881 10.236919 0.000000 46 H 8.334105 7.931781 4.777186 7.398252 4.298749 47 H 13.104840 11.244311 4.716771 11.428451 2.459643 48 H 10.351428 10.132144 6.331955 8.992412 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053534352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510884739 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3173 2921. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001057 -0.000001653 -0.000001537 2 9 0.000000576 -0.000001144 0.000000793 3 9 -0.000000975 0.000000829 0.000002527 4 8 -0.000000490 0.000000545 0.000000288 5 7 -0.000000082 -0.000000786 0.000003071 6 7 0.000000318 0.000000158 -0.000001512 7 7 0.000000034 0.000000010 0.000002603 8 7 0.000000751 -0.000000435 0.000004229 9 7 -0.000001059 0.000001141 -0.000003162 10 6 -0.000000147 -0.000000345 0.000000811 11 6 -0.000000139 0.000000182 -0.000000682 12 6 0.000000741 -0.000000482 0.000001246 13 6 -0.000000641 0.000000249 0.000000582 14 6 -0.000000375 0.000000283 -0.000001379 15 6 0.000000730 -0.000000803 -0.000000585 16 6 0.000000298 -0.000000330 0.000001210 17 6 -0.000000453 0.000001009 0.000002002 18 6 -0.000000312 -0.000001024 -0.000002061 19 6 0.000000537 -0.000000160 0.000002215 20 6 -0.000000933 0.000001366 0.000001838 21 6 0.000001001 -0.000001229 0.000002627 22 6 0.000001170 -0.000001630 -0.000001431 23 6 -0.000000366 0.000000813 0.000002001 24 6 0.000000574 -0.000000221 -0.000001949 25 6 -0.000001100 0.000000749 0.000003464 26 6 0.000001096 -0.000000785 -0.000002572 27 6 -0.000000444 0.000000803 -0.000002505 28 6 0.000000062 -0.000000528 -0.000002762 29 6 -0.000000520 0.000000878 -0.000001993 30 6 -0.000000406 0.000000554 -0.000002875 31 6 -0.000000300 0.000000806 -0.000003083 32 1 0.000000653 -0.000000663 -0.000000596 33 1 0.000000551 -0.000000708 0.000000969 34 1 0.000000884 -0.000001373 0.000000881 35 1 -0.000000694 0.000001079 -0.000001266 36 1 -0.000000480 0.000000857 -0.000000813 37 1 -0.000000252 0.000000400 -0.000002005 38 1 -0.000000551 0.000000916 0.000001273 39 1 -0.000001124 0.000001547 0.000001349 40 1 0.000000358 -0.000000652 0.000001925 41 1 -0.000001504 0.000001987 0.000002050 42 1 0.000001101 -0.000001202 0.000002668 43 1 0.000001556 -0.000002032 -0.000002166 44 1 -0.000000468 0.000000760 0.000004006 45 1 0.000000961 -0.000001458 -0.000002941 46 1 -0.000000618 0.000000887 -0.000001360 47 1 0.000000583 -0.000000776 -0.000003413 48 1 -0.000001161 0.000001609 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000144 Search for a local minimum. Step number 119 out of a maximum of 270 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 119 DE= 1.59D-11 DEPred=-2.18D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.99353004D-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: 0.33640 0.66360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003702 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.838844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634600 2.626970 2 9 0 -3.562401 -1.014999 1.752420 3 9 0 -6.953961 -0.905612 -1.479325 4 8 0 -0.769886 0.274426 -1.204633 5 7 0 -2.137348 1.986085 0.763349 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854321 2.696420 -0.350213 8 7 0 -3.725102 3.485998 0.631377 9 7 0 8.612476 0.930561 -1.744892 10 6 0 -1.497533 -0.216575 -0.102430 11 6 0 -0.873332 -1.583188 0.304558 12 6 0 -1.380410 0.793585 1.067049 13 6 0 -2.971690 -0.418610 -0.466269 14 6 0 -0.802350 -2.536702 -0.889502 15 6 0 0.488939 -1.406935 0.914056 16 6 0 -3.934270 -0.801759 0.468431 17 6 0 -3.417883 -0.209602 -1.772298 18 6 0 2.655413 -0.964866 1.078217 19 6 0 -5.274556 -0.972016 0.160027 20 6 0 -4.752574 -0.369363 -2.133834 21 6 0 -3.259350 2.458861 1.324982 22 6 0 2.411236 -1.234804 2.402463 23 6 0 -5.660627 -0.748167 -1.155027 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835248 3.584359 -0.383851 26 6 0 5.139126 -0.645835 1.221783 27 6 0 3.981911 -0.108063 -0.832024 28 6 0 6.341863 -0.258887 0.652611 29 6 0 5.179300 0.280048 -1.412975 30 6 0 6.366932 0.207636 -0.670672 31 6 0 7.604546 0.605905 -1.262789 32 1 0 -1.531694 -2.009324 1.068487 33 1 0 -0.329682 1.063317 1.196402 34 1 0 -1.763215 0.383644 2.000266 35 1 0 -0.133372 -2.135613 -1.652291 36 1 0 -1.793940 -2.674860 -1.328522 37 1 0 -0.424950 -3.511913 -0.571100 38 1 0 -0.984559 1.224253 -1.279146 39 1 0 -2.686336 0.080441 -2.518307 40 1 0 -5.988809 -1.266217 0.920308 41 1 0 -5.089212 -0.205165 -3.151713 42 1 0 -3.685200 2.035960 2.223799 43 1 0 3.094480 -1.210510 3.240058 44 1 0 -2.900073 4.327748 -1.166267 45 1 0 5.136997 -1.019443 2.240748 46 1 0 3.056243 -0.054348 -1.394950 47 1 0 7.263712 -0.320140 1.221972 48 1 0 5.202754 0.640919 -2.436295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546384 4.266723 6.301646 0.000000 5 N 4.998367 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819715 7 N 5.870434 4.594914 6.344750 2.787847 1.350815 8 N 7.094314 4.641356 5.845240 4.734811 2.188177 9 N 9.345412 12.815772 15.676608 9.420781 11.088919 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593838 2.915783 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112567 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944074 4.298828 5.637181 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883531 3.513153 5.730093 4.167510 1.340835 22 C 1.712618 6.012920 10.143154 5.040680 5.809513 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078320 5.079523 6.601713 25 C 7.016878 5.123134 6.190614 3.986861 2.087489 26 C 4.703081 8.725504 12.393798 6.453742 7.751402 27 C 4.966722 8.026115 10.984006 4.781705 6.661531 28 C 6.077430 9.993784 13.481185 7.369583 8.772068 29 C 6.285473 9.386916 12.191235 5.952835 7.821783 30 C 6.759674 10.293583 13.391768 7.157076 8.805798 31 C 8.184272 11.679877 14.638365 8.381192 10.045628 32 H 2.797566 2.362248 6.091840 3.311034 4.052557 33 H 3.242711 3.883171 7.410619 2.565365 2.075257 34 H 3.292178 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960450 6.932767 2.532555 5.180698 36 H 4.822498 3.921071 5.456996 3.124472 5.120377 37 H 3.893426 4.634320 7.088418 3.854440 5.911095 38 H 5.145702 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779748 3.089600 5.748980 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074013 6.612438 44 H 7.958815 6.123918 6.627222 4.579147 3.128667 45 H 4.435732 8.713094 12.650817 6.959599 8.008246 46 H 4.892907 7.391565 10.046689 3.844942 5.982893 47 H 6.781244 10.861350 14.483854 8.413122 9.690663 48 H 7.109330 9.854711 12.292000 6.109315 8.119377 6 7 8 9 10 6 N 0.000000 7 N 5.116445 0.000000 8 N 6.984065 2.255388 0.000000 9 N 7.602849 10.705944 12.821574 0.000000 10 C 3.190637 2.945205 4.382874 10.306594 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570212 2.419505 3.596732 10.381886 1.549781 13 C 4.631071 3.311404 4.125339 11.732351 1.531776 14 C 3.005327 5.364983 6.865018 10.069387 2.546714 15 C 1.297479 4.891499 6.463656 8.861476 2.529085 16 C 5.500763 4.151339 4.295947 12.857705 2.570216 17 C 5.440478 3.593329 4.419220 12.084298 2.544849 18 C 1.375787 5.981900 7.792357 6.859242 4.381874 19 C 6.831901 5.041405 4.743086 14.145606 3.860762 20 C 6.782830 4.580414 4.854472 13.433750 3.839953 21 C 6.063986 2.199277 1.324018 12.357188 3.507059 22 C 2.314894 6.420804 7.942126 7.768188 4.752868 23 C 7.360571 5.196236 4.986547 14.383586 4.326882 24 C 2.448881 6.707907 8.676409 5.391769 5.483913 25 C 6.430247 1.323549 1.353589 11.829855 4.039279 26 C 3.734635 7.908865 9.797712 4.832220 6.781079 27 C 2.827770 6.492986 8.628839 4.832619 5.528868 28 C 4.870018 8.770230 10.740968 3.509771 7.875786 29 C 4.211876 7.512666 9.682245 3.509991 6.822335 30 C 5.063325 8.595682 10.690751 2.592111 7.896370 31 C 6.457771 9.730017 11.842455 1.163507 9.212532 32 H 3.327925 4.925528 5.933015 10.929878 2.141533 33 H 2.997239 2.717272 4.209218 9.414406 2.165401 34 H 4.020372 3.298785 3.917583 11.044469 2.202767 35 H 2.764021 5.292033 7.051112 9.268218 2.818814 36 H 4.039419 5.459980 6.747353 11.021158 2.763028 37 H 3.252514 6.374582 7.829925 10.138463 3.497047 38 H 3.751708 1.945939 4.034373 9.612818 1.929712 39 H 5.198541 3.498032 4.753669 11.357114 2.708862 40 H 7.576368 5.866063 5.271755 15.004221 4.724331 41 H 7.518578 5.170311 5.458686 13.820466 4.711520 42 H 6.401233 3.227051 2.154068 12.969397 3.907831 43 H 3.358744 7.255672 8.681538 7.738359 5.765996 44 H 7.142054 2.102564 2.149591 12.017257 4.873371 45 H 4.093719 8.330621 10.071042 5.636205 7.081812 46 H 2.451903 5.724670 7.913703 5.653692 4.736433 47 H 5.836861 9.731903 11.644292 3.490803 8.861387 48 H 4.845708 7.640624 9.859599 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486601 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402288 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183842 6.521674 24 C 4.924325 5.525307 6.981926 5.317977 3.577938 25 C 5.570148 3.465556 4.006141 6.469602 6.135780 26 C 6.153827 6.678340 8.287731 6.582859 4.722098 27 C 5.200115 5.759682 6.970135 5.365701 4.115425 28 C 7.343974 7.804675 9.381881 7.655478 5.970184 29 C 6.561701 7.031645 8.235473 6.632363 5.500952 30 C 7.521938 7.961427 9.361829 7.679706 6.298334 31 C 8.895118 9.284008 10.655555 8.982830 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710859 6.238005 5.567081 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978520 45 H 6.339614 6.865947 8.569700 6.883051 4.849197 46 H 4.546124 5.144349 6.109920 4.615875 3.708376 47 H 8.285435 8.716951 10.374166 8.627446 6.868296 48 H 7.026930 7.458872 8.474971 6.967863 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091329 6.838656 4.145972 4.710835 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467749 9.231648 9.085136 25 C 4.601332 4.081836 7.278766 5.196785 4.729745 26 C 9.105952 9.076190 2.508231 10.472750 10.449034 27 C 8.052224 7.459985 2.478453 9.349479 8.834829 28 C 10.292110 10.056603 3.777494 11.648707 11.439537 29 C 9.368412 8.618609 3.758438 10.645426 9.979152 30 C 10.413030 9.855469 4.267171 11.730554 11.230190 31 C 11.752571 11.064294 5.695749 13.053180 12.426113 32 H 2.755113 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610856 5.446873 5.718830 34 H 2.909498 4.161984 4.710937 4.189727 5.156944 35 H 4.552302 3.809453 4.074757 5.574067 4.968757 36 H 3.364307 2.985235 5.339777 4.150921 3.836321 37 H 4.554217 4.615819 4.323925 5.523070 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167059 8.857125 3.404414 1.084604 42 H 3.346042 4.591601 7.107790 3.979086 5.090563 43 H 7.566526 8.278672 2.219612 8.921000 9.547905 44 H 5.482121 4.606837 7.994554 5.956906 5.141089 45 H 9.245343 9.484005 2.740934 10.617537 10.833429 46 H 7.273107 6.486972 2.665757 8.524218 7.850020 47 H 11.233636 11.093888 4.655401 12.600033 12.476177 48 H 9.695563 8.687903 4.628097 10.914049 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857949 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229556 7.998850 0.000000 26 C 8.954563 3.030227 11.058678 1.403573 9.168600 27 C 7.979827 3.768086 9.669157 1.403586 7.765854 28 C 10.001076 4.411828 12.147704 2.425106 10.003207 29 C 9.135341 4.951214 10.891638 2.425923 8.729865 30 C 10.085433 5.212708 12.075195 2.799659 9.806357 31 C 11.320524 6.617609 13.334540 4.228263 10.891879 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628428 3.889822 34 H 2.645932 4.495239 5.140690 5.978564 4.132535 35 H 6.304370 4.871090 5.720387 4.863592 6.451910 36 H 5.961845 5.803233 4.323600 6.375076 6.415181 37 H 6.875980 4.698005 5.949082 5.370861 7.496777 38 H 3.671568 5.579662 5.076559 5.535322 3.129968 39 H 4.555886 7.206184 3.375134 7.309502 4.105547 40 H 4.635721 8.529860 2.164046 9.964691 5.930755 41 H 5.521433 9.389662 2.146654 9.745892 5.205949 42 H 1.080771 6.920719 4.803138 8.245174 3.149570 43 H 7.583071 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478669 5.778036 8.577869 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572889 46 H 7.321268 4.028629 8.747730 2.148060 6.998012 47 H 10.884315 5.077075 13.148075 3.409861 10.945902 48 H 9.437125 5.892749 11.026525 3.411013 8.802604 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906779 6.823008 6.145831 7.004484 34 H 7.021978 6.424182 8.241438 7.736889 8.559450 35 H 6.187001 4.660403 7.124840 5.840991 6.979137 36 H 7.660836 6.339985 8.715108 7.573948 8.679942 37 H 6.510589 5.574469 7.607195 6.818749 7.744328 38 H 6.873965 5.161474 7.720612 6.237194 7.446353 39 H 8.703655 6.880742 9.574876 7.945428 9.240758 40 H 11.149291 10.189565 12.374645 11.513548 12.544632 41 H 11.132859 9.363528 12.047624 10.425976 11.728990 42 H 9.277111 8.527571 10.405620 9.741083 10.619138 43 H 2.927946 4.311006 4.259808 5.312151 5.292815 44 H 9.750284 8.194501 10.476589 9.039967 10.153735 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319184 3.301866 0.000000 34 H 9.922292 2.578393 1.778530 0.000000 35 H 8.218456 3.061681 4.287977 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520644 1.775697 37 H 9.050286 2.484130 4.905698 4.855744 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486037 39 H 10.380496 4.308760 4.507652 4.621860 3.489771 40 H 13.894245 4.521065 6.126064 4.663045 6.454475 41 H 12.859136 5.806980 6.570257 6.160507 5.525870 42 H 11.902089 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172554 4.590393 5.260762 5.933795 44 H 11.144885 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842916 5.942485 7.045524 6.646682 46 H 4.597876 5.562340 4.407808 5.911557 3.817268 47 H 2.673530 8.957459 7.718435 9.087710 8.140896 48 H 2.673378 8.041149 6.631949 8.262807 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670170 2.395803 0.000000 40 H 4.963712 6.182554 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195779 7.015667 4.496993 5.225835 4.232029 43 H 6.849299 5.675189 6.556664 8.260942 9.374992 44 H 7.091289 8.242618 3.648783 4.462434 6.722093 45 H 7.969817 6.712239 7.409270 9.222955 11.206605 46 H 5.513236 4.975157 4.239849 5.852975 9.414988 47 H 9.700041 8.515753 8.756410 10.637369 13.289671 48 H 7.821463 7.238509 6.321560 7.909400 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432559 7.585276 0.000000 44 H 5.411250 4.166686 9.274841 0.000000 45 H 11.589523 9.336323 2.281886 10.236929 0.000000 46 H 8.334111 7.931695 4.777182 7.398160 4.298749 47 H 13.104849 11.244267 4.716771 11.428433 2.459644 48 H 10.351437 10.132045 6.331950 8.992301 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055714276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513065399 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1517 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2985 210. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001191 -0.000001679 -0.000001379 2 9 0.000000788 -0.000001170 0.000001017 3 9 -0.000000665 0.000000890 0.000002578 4 8 -0.000000523 0.000000713 0.000000499 5 7 0.000000249 -0.000000528 0.000002338 6 7 0.000000178 -0.000000152 -0.000001393 7 7 -0.000000111 0.000000227 0.000002610 8 7 0.000000258 -0.000000437 0.000004010 9 7 -0.000000817 0.000001130 -0.000003247 10 6 -0.000000044 0.000000015 0.000000630 11 6 0.000000122 -0.000000192 -0.000000653 12 6 0.000000539 -0.000000691 0.000001182 13 6 -0.000000215 0.000000266 0.000001039 14 6 -0.000000376 0.000000534 -0.000001247 15 6 0.000000418 -0.000000616 -0.000001015 16 6 0.000000203 -0.000000323 0.000001232 17 6 -0.000000753 0.000001101 0.000001482 18 6 0.000000482 -0.000000702 -0.000001820 19 6 0.000000104 -0.000000151 0.000001799 20 6 -0.000000961 0.000001328 0.000001925 21 6 0.000000659 -0.000000952 0.000003038 22 6 0.000001091 -0.000001548 -0.000001793 23 6 -0.000000494 0.000000694 0.000002126 24 6 0.000000291 -0.000000292 -0.000002106 25 6 -0.000000215 0.000000233 0.000003536 26 6 0.000000532 -0.000000770 -0.000002695 27 6 -0.000000395 0.000000534 -0.000001840 28 6 0.000000273 -0.000000424 -0.000002912 29 6 -0.000000663 0.000000907 -0.000002141 30 6 -0.000000325 0.000000458 -0.000002736 31 6 -0.000000443 0.000000878 -0.000003061 32 1 0.000000521 -0.000000704 -0.000000560 33 1 0.000000533 -0.000000779 0.000000870 34 1 0.000000911 -0.000001310 0.000001034 35 1 -0.000000726 0.000001044 -0.000001270 36 1 -0.000000559 0.000000829 -0.000000868 37 1 -0.000000232 0.000000355 -0.000002030 38 1 -0.000000570 0.000000823 0.000001266 39 1 -0.000001127 0.000001584 0.000001294 40 1 0.000000436 -0.000000641 0.000001914 41 1 -0.000001419 0.000001981 0.000002172 42 1 0.000001001 -0.000001429 0.000002952 43 1 0.000001484 -0.000002068 -0.000002159 44 1 -0.000000541 0.000000738 0.000004087 45 1 0.000001026 -0.000001415 -0.000002944 46 1 -0.000000609 0.000000892 -0.000001392 47 1 0.000000589 -0.000000752 -0.000003434 48 1 -0.000001092 0.000001574 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004087 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 120 out of a maximum of 270 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 120 DE= -1.00D-11 DEPred=-4.84D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.16913574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83971 0.16029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 -0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 -0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 0.00000 1.92153 A58 2.10896 0.00000 -0.00000 0.00000 -0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 -0.00000 0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A73 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 -0.00000 0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 -0.00000 0.00000 0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 -0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 -0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 -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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.650112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634594 2.626971 2 9 0 -3.562401 -1.015004 1.752418 3 9 0 -6.953960 -0.905614 -1.479330 4 8 0 -0.769886 0.274431 -1.204630 5 7 0 -2.137353 1.986085 0.763354 6 7 0 1.555959 -1.068996 0.257763 7 7 0 -1.854326 2.696423 -0.350206 8 7 0 -3.725110 3.485995 0.631382 9 7 0 8.612481 0.930547 -1.744897 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583185 0.304558 12 6 0 -1.380413 0.793586 1.067053 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802348 -2.536698 -0.889503 15 6 0 0.488940 -1.406932 0.914056 16 6 0 -3.934270 -0.801761 0.468429 17 6 0 -3.417882 -0.209599 -1.772298 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972019 0.160023 20 6 0 -4.752572 -0.369360 -2.133835 21 6 0 -3.259357 2.458857 1.324985 22 6 0 2.411236 -1.234798 2.402464 23 6 0 -5.660626 -0.748168 -1.155030 24 6 0 3.942457 -0.572230 0.492002 25 6 0 -2.835254 3.584359 -0.383844 26 6 0 5.139126 -0.645828 1.221785 27 6 0 3.981915 -0.108073 -0.832028 28 6 0 6.341864 -0.258883 0.652613 29 6 0 5.179304 0.280035 -1.412980 30 6 0 6.366935 0.207629 -0.670674 31 6 0 7.604550 0.605895 -1.262792 32 1 0 -1.531693 -2.009323 1.068487 33 1 0 -0.329686 1.063319 1.196407 34 1 0 -1.763218 0.383643 2.000269 35 1 0 -0.133371 -2.135607 -1.652292 36 1 0 -1.793938 -2.674857 -1.328523 37 1 0 -0.424946 -3.511909 -0.571103 38 1 0 -0.984560 1.224258 -1.279142 39 1 0 -2.686335 0.080447 -2.518306 40 1 0 -5.988808 -1.266223 0.920304 41 1 0 -5.089210 -0.205161 -3.151715 42 1 0 -3.685207 2.035954 2.223801 43 1 0 3.094480 -1.210503 3.240059 44 1 0 -2.900080 4.327751 -1.166259 45 1 0 5.136996 -1.019428 2.240753 46 1 0 3.056248 -0.054363 -1.394956 47 1 0 7.263712 -0.320131 1.221975 48 1 0 5.202759 0.640898 -2.436303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546381 4.266723 6.301646 0.000000 5 N 4.998364 3.466344 6.049070 2.944942 0.000000 6 N 2.562184 5.332403 8.686938 3.058258 4.819719 7 N 5.870430 4.594914 6.344750 2.787847 1.350815 8 N 7.094310 4.641356 5.845238 4.734811 2.188177 9 N 9.345412 12.815777 15.676609 9.420784 11.088932 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593835 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391452 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254461 9.944075 4.298828 5.637184 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883528 3.513153 5.730091 4.167510 1.340835 22 C 1.712618 6.012921 10.143154 5.040678 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078320 5.079524 6.601719 25 C 7.016874 5.123134 6.190613 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751405 27 C 4.966722 8.026119 10.984007 4.781709 6.661544 28 C 6.077430 9.993786 13.481186 7.369583 8.772073 29 C 6.285474 9.386921 12.191237 5.952839 7.821797 30 C 6.759674 10.293587 13.391769 7.157079 8.805808 31 C 8.184272 11.679881 14.638366 8.381195 10.045639 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242706 3.883172 7.410619 2.565365 2.075257 34 H 3.292175 2.292314 6.380720 3.357084 2.058581 35 H 4.400370 4.960449 6.932765 2.532555 5.180698 36 H 4.822500 3.921068 5.456995 3.124473 5.120377 37 H 3.893429 4.634319 7.088418 3.854441 5.911095 38 H 5.145699 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779746 3.089599 5.748978 4.832825 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612437 44 H 7.958811 6.123918 6.627221 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959597 8.008244 46 H 4.892907 7.391570 10.046691 3.844948 5.982911 47 H 6.781244 10.861352 14.483855 8.413122 9.690665 48 H 7.109331 9.854716 12.292002 6.109321 8.119395 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984069 2.255388 0.000000 9 N 7.602850 10.705957 12.821590 0.000000 10 C 3.190639 2.945205 4.382874 10.306598 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381895 1.549781 13 C 4.631072 3.311404 4.125338 11.732354 1.531776 14 C 3.005325 5.364984 6.865017 10.069384 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295946 12.857708 2.570216 17 C 5.440478 3.593329 4.419217 12.084300 2.544849 18 C 1.375787 5.981903 7.792361 6.859242 4.381875 19 C 6.831902 5.041406 4.743084 14.145609 3.860762 20 C 6.782831 4.580414 4.854469 13.433751 3.839953 21 C 6.063990 2.199277 1.324018 12.357202 3.507058 22 C 2.314894 6.420803 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986544 14.383588 4.326882 24 C 2.448881 6.707913 8.676416 5.391770 5.483915 25 C 6.430251 1.323550 1.353589 11.829870 4.039279 26 C 3.734635 7.908866 9.797715 4.832220 6.781080 27 C 2.827769 6.493000 8.628854 4.832619 5.528873 28 C 4.870019 8.770234 10.740974 3.509771 7.875787 29 C 4.211876 7.512680 9.682261 3.509991 6.822340 30 C 5.063325 8.595692 10.690763 2.592111 7.896373 31 C 6.457771 9.730029 11.842469 1.163507 9.212536 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997245 2.717272 4.209218 9.414417 2.165401 34 H 4.020376 3.298785 3.917583 11.044478 2.202767 35 H 2.764020 5.292034 7.051111 9.268214 2.818814 36 H 4.039418 5.459981 6.747351 11.021155 2.763029 37 H 3.252511 6.374582 7.829924 10.138456 3.497047 38 H 3.751710 1.945940 4.034373 9.612824 1.929712 39 H 5.198541 3.498032 4.753667 11.357115 2.708862 40 H 7.576369 5.866064 5.271753 15.004224 4.724331 41 H 7.518578 5.170311 5.458683 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969411 3.907830 43 H 3.358744 7.255671 8.681538 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017273 4.873371 45 H 4.093719 8.330618 10.071039 5.636205 7.081812 46 H 2.451902 5.724689 7.913722 5.653692 4.736440 47 H 5.836862 9.731905 11.644295 3.490803 8.861388 48 H 4.845707 7.640643 9.859621 3.491151 7.146758 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740004 4.792659 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401640 5.991363 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183841 6.521675 24 C 4.924325 5.525312 6.981927 5.317975 3.577938 25 C 5.570148 3.465556 4.006141 6.469601 6.135780 26 C 6.153827 6.678342 8.287732 6.582860 4.722098 27 C 5.200115 5.759692 6.970139 5.365696 4.115424 28 C 7.343975 7.804679 9.381882 7.655477 5.970184 29 C 6.561701 7.031656 8.235476 6.632358 5.500952 30 C 7.521938 7.961435 9.361831 7.679703 6.298334 31 C 8.895119 9.284017 10.655558 8.982826 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710858 6.238003 5.567081 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339615 6.865946 8.569700 6.883053 4.849197 46 H 4.546123 5.144362 6.109924 4.615867 3.708376 47 H 8.285435 8.716953 10.374167 8.627447 6.868297 48 H 7.026929 7.458885 8.474976 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091327 6.838660 4.145971 4.710833 22 C 6.647816 7.242810 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231650 9.085136 25 C 4.601332 4.081835 7.278769 5.196785 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449034 27 C 8.052227 7.459987 2.478453 9.349482 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439537 29 C 9.368416 8.618611 3.758438 10.645429 9.979154 30 C 10.413033 9.855471 4.267171 11.730556 11.230191 31 C 11.752574 11.064296 5.695749 13.053183 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610860 5.446874 5.718829 34 H 2.909498 4.161984 4.710940 4.189727 5.156944 35 H 4.552300 3.809451 4.074757 5.574065 4.968755 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554216 4.615819 4.323924 5.523070 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346040 4.591599 7.107794 3.979084 5.090560 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606836 7.994557 5.956905 5.141088 45 H 9.245344 9.484005 2.740934 10.617537 10.833429 46 H 7.273111 6.486975 2.665757 8.524221 7.850021 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695568 8.687906 4.628098 10.914052 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711855 8.834451 0.000000 24 C 7.857956 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229555 7.998856 0.000000 26 C 8.954566 3.030226 11.058679 1.403573 9.168603 27 C 7.979840 3.768086 9.669159 1.403586 7.765868 28 C 10.001082 4.411828 12.147705 2.425106 10.003212 29 C 9.135356 4.951215 10.891640 2.425923 8.729881 30 C 10.085444 5.212708 12.075197 2.799659 9.806369 31 C 11.320537 6.617610 13.334542 4.228263 10.891892 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247620 3.774728 6.101612 4.628435 3.889821 34 H 2.645932 4.495240 5.140690 5.978569 4.132535 35 H 6.304369 4.871091 5.720385 4.863591 6.451910 36 H 5.961844 5.803234 4.323599 6.375074 6.415181 37 H 6.875979 4.698006 5.949082 5.370857 7.496777 38 H 3.671568 5.579660 5.076560 5.535324 3.129968 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635719 8.529861 2.164046 9.964692 5.930755 41 H 5.521431 9.389662 2.146654 9.745892 5.205947 42 H 1.080770 6.920720 4.803136 8.245181 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443052 44 H 3.134987 8.478668 5.778035 8.577875 1.081206 45 H 9.134322 2.739033 11.322260 2.164496 9.572886 46 H 7.321286 4.028630 8.747732 2.148060 6.998032 47 H 10.884318 5.077075 13.148076 3.409861 10.945904 48 H 9.437144 5.892749 11.026527 3.411013 8.802625 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729724 4.906792 6.823013 6.145844 7.004494 34 H 7.021980 6.424192 8.241443 7.736900 8.559457 35 H 6.187002 4.660397 7.124840 5.840985 6.979134 36 H 7.660836 6.339981 8.715108 7.573943 8.679939 37 H 6.510589 5.574460 7.607193 6.818740 7.744322 38 H 6.873965 5.161481 7.720614 6.237202 7.446358 39 H 8.703654 6.880743 9.574876 7.945430 9.240759 40 H 11.149292 10.189568 12.374646 11.513551 12.544634 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277114 8.527584 10.405627 9.741098 10.619149 43 H 2.927946 4.311007 4.259808 5.312152 5.292816 44 H 9.750286 8.194515 10.476594 9.039984 10.153746 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319195 3.301865 0.000000 34 H 9.922301 2.578393 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726968 0.000000 36 H 9.954860 2.501472 4.742707 4.520644 1.775697 37 H 9.050279 2.484131 4.905698 4.855744 1.774315 38 H 8.611357 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894248 4.521066 6.126065 4.663045 6.454473 41 H 12.859136 5.806982 6.570257 6.160507 5.525869 42 H 11.902102 4.726166 3.641577 2.544433 6.711301 43 H 6.626892 5.172554 4.590391 5.260762 5.933796 44 H 11.144899 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942483 7.045523 6.646686 46 H 4.597876 5.562339 4.407825 5.911569 3.817259 47 H 2.673530 8.957459 7.718438 9.087712 8.140897 48 H 2.673378 8.041148 6.631966 8.262820 6.066130 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131079 4.670171 2.395803 0.000000 40 H 4.963709 6.182553 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195776 7.015666 4.496993 5.225833 4.232027 43 H 6.849299 5.675190 6.556661 8.260941 9.374993 44 H 7.091290 8.242618 3.648784 4.462433 6.722093 45 H 7.969820 6.712243 7.409267 9.222954 11.206606 46 H 5.513230 4.975145 4.239860 5.852978 9.414992 47 H 9.700041 8.515753 8.756411 10.637369 13.289673 48 H 7.821456 7.238497 6.321571 7.909402 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990826 0.000000 43 H 10.432558 7.585277 0.000000 44 H 5.411248 4.166686 9.274839 0.000000 45 H 11.589523 9.336322 2.281884 10.236925 0.000000 46 H 8.334112 7.931711 4.777184 7.398180 4.298749 47 H 13.104849 11.244271 4.716770 11.428435 2.459644 48 H 10.351438 10.132063 6.331951 8.992324 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054111959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511463068 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001181 -0.000001692 -0.000001395 2 9 0.000000792 -0.000001157 0.000000990 3 9 -0.000000672 0.000000891 0.000002579 4 8 -0.000000544 0.000000743 0.000000502 5 7 0.000000285 -0.000000569 0.000002350 6 7 0.000000174 -0.000000138 -0.000001350 7 7 -0.000000134 0.000000178 0.000002572 8 7 0.000000306 -0.000000416 0.000003968 9 7 -0.000000829 0.000001145 -0.000003236 10 6 -0.000000020 0.000000007 0.000000609 11 6 0.000000125 -0.000000168 -0.000000594 12 6 0.000000506 -0.000000680 0.000001153 13 6 -0.000000217 0.000000273 0.000001058 14 6 -0.000000369 0.000000530 -0.000001248 15 6 0.000000451 -0.000000615 -0.000001050 16 6 0.000000225 -0.000000334 0.000001287 17 6 -0.000000771 0.000001095 0.000001467 18 6 0.000000428 -0.000000713 -0.000001828 19 6 0.000000114 -0.000000148 0.000001825 20 6 -0.000000949 0.000001327 0.000001915 21 6 0.000000665 -0.000000896 0.000003004 22 6 0.000001114 -0.000001546 -0.000001822 23 6 -0.000000496 0.000000708 0.000002076 24 6 0.000000283 -0.000000301 -0.000002099 25 6 -0.000000272 0.000000258 0.000003597 26 6 0.000000569 -0.000000776 -0.000002708 27 6 -0.000000390 0.000000552 -0.000001849 28 6 0.000000275 -0.000000440 -0.000002898 29 6 -0.000000686 0.000000920 -0.000002152 30 6 -0.000000364 0.000000442 -0.000002696 31 6 -0.000000393 0.000000881 -0.000003091 32 1 0.000000509 -0.000000707 -0.000000565 33 1 0.000000541 -0.000000781 0.000000862 34 1 0.000000906 -0.000001320 0.000001060 35 1 -0.000000721 0.000001046 -0.000001277 36 1 -0.000000572 0.000000828 -0.000000877 37 1 -0.000000231 0.000000351 -0.000002027 38 1 -0.000000567 0.000000800 0.000001266 39 1 -0.000001123 0.000001580 0.000001289 40 1 0.000000426 -0.000000636 0.000001916 41 1 -0.000001415 0.000001973 0.000002189 42 1 0.000000995 -0.000001445 0.000002982 43 1 0.000001487 -0.000002067 -0.000002152 44 1 -0.000000532 0.000000715 0.000004100 45 1 0.000001023 -0.000001428 -0.000002950 46 1 -0.000000612 0.000000899 -0.000001379 47 1 0.000000582 -0.000000756 -0.000003457 48 1 -0.000001084 0.000001588 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000019 Search for a local minimum. Step number 121 out of a maximum of 270 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 121 DE= -5.00D-12 DEPred=-1.65D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.34328490D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 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2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.438013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634622 2.626966 2 9 0 -3.562397 -1.014988 1.752426 3 9 0 -6.953970 -0.905602 -1.479307 4 8 0 -0.769888 0.274408 -1.204647 5 7 0 -2.137334 1.986084 0.763334 6 7 0 1.555953 -1.069001 0.257763 7 7 0 -1.854311 2.696411 -0.350234 8 7 0 -3.725074 3.486012 0.631370 9 7 0 8.612466 0.930598 -1.744877 10 6 0 -1.497532 -0.216583 -0.102437 11 6 0 -0.873336 -1.583196 0.304556 12 6 0 -1.380400 0.793582 1.067036 13 6 0 -2.971692 -0.418615 -0.466270 14 6 0 -0.802355 -2.536716 -0.889499 15 6 0 0.488936 -1.406945 0.914054 16 6 0 -3.934270 -0.801753 0.468437 17 6 0 -3.417889 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972005 0.160039 20 6 0 -4.752582 -0.369369 -2.133827 21 6 0 -3.259326 2.458874 1.324975 22 6 0 2.411234 -1.234823 2.402461 23 6 0 -5.660633 -0.748162 -1.155014 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835229 3.584359 -0.383867 26 6 0 5.139123 -0.645851 1.221780 27 6 0 3.981902 -0.108038 -0.832013 28 6 0 6.341859 -0.258893 0.652612 29 6 0 5.179290 0.280083 -1.412960 30 6 0 6.366924 0.207655 -0.670662 31 6 0 7.604537 0.605934 -1.262775 32 1 0 -1.531699 -2.009328 1.068487 33 1 0 -0.329671 1.063309 1.196385 34 1 0 -1.763204 0.383646 2.000256 35 1 0 -0.133374 -2.135633 -1.652289 36 1 0 -1.793945 -2.674871 -1.328521 37 1 0 -0.424960 -3.511927 -0.571092 38 1 0 -0.984558 1.224236 -1.279163 39 1 0 -2.686343 0.080422 -2.518311 40 1 0 -5.988809 -1.266198 0.920325 41 1 0 -5.089223 -0.205175 -3.151707 42 1 0 -3.685171 2.035982 2.223798 43 1 0 3.094479 -1.210533 3.240055 44 1 0 -2.900055 4.327745 -1.166287 45 1 0 5.136996 -1.019480 2.240738 46 1 0 3.056233 -0.054311 -1.394935 47 1 0 7.263710 -0.320160 1.221969 48 1 0 5.202741 0.640973 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546394 4.266724 6.301645 0.000000 5 N 4.998378 3.466344 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686939 3.058256 4.819701 7 N 5.870447 4.594913 6.344748 2.787847 1.350815 8 N 7.094322 4.641362 5.845255 4.734816 2.188177 9 N 9.345411 12.815760 15.676609 9.420774 11.088884 10 C 3.816028 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373022 2.395640 3.814174 12 C 3.593848 2.915784 6.358913 2.408903 1.444730 13 C 4.998080 2.372173 4.137866 2.423515 2.826775 14 C 3.952697 4.112573 6.391461 2.828921 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944074 4.298831 5.637170 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883538 3.513158 5.730104 4.167514 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622823 11.078320 5.079523 6.601694 25 C 7.016890 5.123136 6.190619 3.986865 2.087489 26 C 4.703081 8.725497 12.393798 6.453746 7.751392 27 C 4.966721 8.026103 10.984006 4.781697 6.661496 28 C 6.077430 9.993776 13.481186 7.369584 8.772052 29 C 6.285473 9.386904 12.191236 5.952826 7.821744 30 C 6.759673 10.293573 13.391769 7.157072 8.805769 31 C 8.184271 11.679865 14.638366 8.381187 10.045596 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242724 3.883172 7.410619 2.565368 2.075257 34 H 3.292185 2.292312 6.380718 3.357084 2.058581 35 H 4.400362 4.960456 6.932779 2.532555 5.180699 36 H 4.822494 3.921080 5.457005 3.124466 5.120379 37 H 3.893415 4.634323 7.088424 3.854440 5.911095 38 H 5.145714 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346443 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089609 5.748996 4.832831 2.128672 43 H 2.449533 6.823876 11.105705 6.074024 6.612441 44 H 7.958828 6.123919 6.627227 4.579151 3.128667 45 H 4.435731 8.713089 12.650817 6.959605 8.008247 46 H 4.892907 7.391552 10.046690 3.844927 5.982848 47 H 6.781244 10.861343 14.483855 8.413125 9.690652 48 H 7.109330 9.854697 12.292002 6.109302 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116433 0.000000 8 N 6.984052 2.255387 0.000000 9 N 7.602850 10.705911 12.821528 0.000000 10 C 3.190632 2.945205 4.382880 10.306584 0.000000 11 C 2.483552 4.439155 5.825469 10.024957 1.556565 12 C 3.570197 2.419505 3.596732 10.381859 1.549781 13 C 4.631069 3.311403 4.125350 11.732345 1.531777 14 C 3.005332 5.364983 6.865027 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295957 12.857697 2.570217 17 C 5.440478 3.593329 4.419234 12.084298 2.544849 18 C 1.375787 5.981894 7.792344 6.859242 4.381872 19 C 6.831899 5.041403 4.743097 14.145601 3.860762 20 C 6.782832 4.580413 4.854488 13.433752 3.839953 21 C 6.063972 2.199276 1.324018 12.357146 3.507063 22 C 2.314894 6.420810 7.942124 7.768187 4.752871 23 C 7.360571 5.196234 4.986561 14.383585 4.326882 24 C 2.448881 6.707892 8.676387 5.391769 5.483908 25 C 6.430236 1.323550 1.353589 11.829815 4.039282 26 C 3.734634 7.908860 9.797698 4.832220 6.781077 27 C 2.827771 6.492952 8.628799 4.832619 5.528857 28 C 4.870018 8.770218 10.740946 3.509772 7.875782 29 C 4.211877 7.512627 9.682199 3.509991 6.822323 30 C 5.063325 8.595655 10.690713 2.592111 7.896362 31 C 6.457771 9.729987 11.842413 1.163507 9.212523 32 H 3.327925 4.925528 5.933020 10.929879 2.141533 33 H 2.997221 2.717275 4.209216 9.414374 2.165402 34 H 4.020357 3.298785 3.917583 11.044442 2.202766 35 H 2.764024 5.292034 7.051121 9.268228 2.818815 36 H 4.039423 5.459978 6.747364 11.021168 2.763028 37 H 3.252524 6.374582 7.829932 10.138485 3.497047 38 H 3.751702 1.945939 4.034378 9.612802 1.929712 39 H 5.198542 3.498033 4.753683 11.357116 2.708862 40 H 7.576366 5.866061 5.271764 15.004214 4.724331 41 H 7.518580 5.170311 5.458703 13.820472 4.711520 42 H 6.401218 3.227051 2.154068 12.969353 3.907837 43 H 3.358744 7.255681 8.681537 7.738357 5.766000 44 H 7.142044 2.102564 2.149592 12.017217 4.873374 45 H 4.093716 8.330628 10.071039 5.636206 7.081813 46 H 2.451906 5.724623 7.913655 5.653692 4.736418 47 H 5.836861 9.731897 11.644275 3.490803 8.861385 48 H 4.845710 7.640574 9.859542 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891391 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829227 4.486600 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665093 4.402278 5.860726 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852881 5.828857 20 C 4.740005 4.792660 2.440234 4.674403 6.151395 21 C 4.803387 2.523904 3.401651 5.991370 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074037 5.063090 2.795241 5.183849 6.521675 24 C 4.924325 5.525291 6.981923 5.317982 3.577938 25 C 5.570151 3.465557 4.006147 6.469606 6.135780 26 C 6.153826 6.678330 8.287730 6.582859 4.722097 27 C 5.200117 5.759652 6.970129 5.365716 4.115426 28 C 7.343974 7.804661 9.381879 7.655480 5.970183 29 C 6.561703 7.031614 8.235467 6.632378 5.500953 30 C 7.521939 7.961403 9.361824 7.679715 6.298334 31 C 8.895119 9.283983 10.655551 8.982841 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187425 2.617629 34 H 2.745129 1.088800 2.861436 4.219293 3.075417 35 H 2.163787 4.186897 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638172 6.479277 41 H 5.623025 5.705320 3.426524 5.378746 7.006463 42 H 4.968738 2.862451 3.710871 6.238014 5.567077 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419517 4.448303 4.798238 7.183160 6.978521 45 H 6.339611 6.865947 8.569700 6.883044 4.849195 46 H 4.546127 5.144311 6.109912 4.615897 3.708378 47 H 8.285434 8.716941 10.374165 8.627446 6.868295 48 H 7.026933 7.458835 8.474963 6.967883 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438152 4.091340 6.838642 4.145982 4.710847 22 C 6.647813 7.242813 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709290 1.467750 9.231645 9.085138 25 C 4.601336 4.081844 7.278758 5.196789 4.729753 26 C 9.105948 9.076192 2.508231 10.472747 10.449037 27 C 8.052217 7.459984 2.478453 9.349474 8.834830 28 C 10.292106 10.056605 3.777494 11.648704 11.439540 29 C 9.368404 8.618608 3.758438 10.645421 9.979154 30 C 10.413023 9.855470 4.267171 11.730549 11.230193 31 C 11.752564 11.064294 5.695749 13.053176 12.426115 32 H 2.755112 3.855742 4.315420 3.988774 4.828910 33 H 4.123288 4.468837 3.610843 5.446873 5.718831 34 H 2.909496 4.161983 4.710924 4.189725 5.156943 35 H 4.552310 3.809462 4.074757 5.574078 4.968768 36 H 3.364316 2.985236 5.339778 4.150932 3.836326 37 H 4.554220 4.615820 4.323931 5.523075 5.571905 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346055 4.591614 7.107774 3.979100 5.090578 43 H 7.566524 8.278675 2.219612 8.920997 9.547908 44 H 5.482124 4.606845 7.994548 5.956909 5.141096 45 H 9.245341 9.484008 2.740933 10.617534 10.833431 46 H 7.273098 6.486970 2.665758 8.524212 7.850020 47 H 11.233632 11.093891 4.655401 12.600030 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711868 8.834450 0.000000 24 C 7.857926 2.536434 9.744888 0.000000 25 C 2.089669 7.649413 5.229562 7.998833 0.000000 26 C 8.954547 3.030227 11.058678 1.403573 9.168592 27 C 7.979788 3.768085 9.669156 1.403586 7.765817 28 C 10.001054 4.411827 12.147704 2.425106 10.003191 29 C 9.135297 4.951213 10.891637 2.425923 8.729822 30 C 10.085398 5.212707 12.075195 2.799659 9.806325 31 C 11.320484 6.617609 13.334540 4.228263 10.891842 32 H 4.797427 4.233918 4.856192 5.688927 5.924344 33 H 3.247617 3.774730 6.101612 4.628407 3.889822 34 H 2.645931 4.495236 5.140688 5.978546 4.132535 35 H 6.304377 4.871087 5.720398 4.863596 6.451917 36 H 5.961855 5.803232 4.323609 6.375080 6.415186 37 H 6.875984 4.698002 5.949087 5.370872 7.496781 38 H 3.671571 5.579671 5.076559 5.535317 3.129972 39 H 4.555896 7.206189 3.375134 7.309505 4.105556 40 H 4.635729 8.529856 2.164046 9.964686 5.930758 41 H 5.521445 9.389666 2.146654 9.745896 5.205958 42 H 1.080770 6.920711 4.803154 8.245149 3.149570 43 H 7.583068 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778041 8.577853 1.081206 45 H 9.134320 2.739034 11.322259 2.164496 9.572893 46 H 7.321222 4.028629 8.747728 2.148060 6.997964 47 H 10.884297 5.077075 13.148075 3.409861 10.945892 48 H 9.437072 5.892747 11.026524 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729710 4.906741 6.822992 6.145793 7.004455 34 H 7.021967 6.424154 8.241423 7.736860 8.559426 35 H 6.186998 4.660417 7.124841 5.841006 6.979145 36 H 7.660835 6.339997 8.715110 7.573961 8.679949 37 H 6.510592 5.574494 7.607202 6.818776 7.744346 38 H 6.873966 5.161455 7.720609 6.237174 7.446341 39 H 8.703659 6.880742 9.574880 7.945430 9.240760 40 H 11.149286 10.189559 12.374640 11.513542 12.544626 41 H 11.132864 9.363532 12.047629 10.425981 11.728995 42 H 9.277092 8.527533 10.405595 9.741040 10.619101 43 H 2.927946 4.311004 4.259807 5.312149 5.292812 44 H 9.750277 8.194464 10.476575 9.039924 10.153703 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319154 3.301867 0.000000 34 H 9.922266 2.578393 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726965 0.000000 36 H 9.954872 2.501474 4.742704 4.520645 1.775697 37 H 9.050306 2.484129 4.905695 4.855741 1.774315 38 H 8.611337 4.033207 2.565758 3.473827 3.486037 39 H 10.380499 4.308756 4.507654 4.621859 3.489778 40 H 13.894239 4.521065 6.126064 4.663044 6.454485 41 H 12.859142 5.806978 6.570259 6.160506 5.525882 42 H 11.902048 4.726174 3.641573 2.544433 6.711310 43 H 6.626889 5.172553 4.590397 5.260760 5.933791 44 H 11.144848 6.857486 4.779711 5.184144 7.047410 45 H 4.583158 6.842913 5.942485 7.045521 6.646673 46 H 4.597876 5.562343 4.407761 5.911523 3.817292 47 H 2.673531 8.957458 7.718424 9.087698 8.140893 48 H 2.673378 8.041152 6.631904 8.262772 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131073 4.670170 2.395803 0.000000 40 H 4.963724 6.182559 6.006875 4.954178 0.000000 41 H 4.503584 6.272921 4.732644 2.501317 4.303077 42 H 6.195793 7.015674 4.496997 5.225846 4.232043 43 H 6.849297 5.675185 6.556674 8.260948 9.374987 44 H 7.091293 8.242622 3.648786 4.462443 6.722095 45 H 7.969810 6.712231 7.409277 9.222959 11.206601 46 H 5.513254 4.975192 4.239820 5.852974 9.414982 47 H 9.700040 8.515756 8.756411 10.637374 13.289667 48 H 7.821480 7.238543 6.321532 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990843 0.000000 43 H 10.432562 7.585268 0.000000 44 H 5.411259 4.166685 9.274849 0.000000 45 H 11.589527 9.336315 2.281888 10.236935 0.000000 46 H 8.334115 7.931651 4.777180 7.398112 4.298749 47 H 13.104855 11.244246 4.716770 11.428425 2.459644 48 H 10.351442 10.131994 6.331947 8.992244 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056085578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513437103 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001307 -0.000001704 -0.000001248 2 9 0.000000875 -0.000001152 0.000001006 3 9 -0.000000658 0.000000904 0.000002562 4 8 -0.000000548 0.000000858 0.000000680 5 7 0.000000250 -0.000000361 0.000002146 6 7 0.000000022 -0.000000315 -0.000001351 7 7 -0.000000125 0.000000194 0.000002588 8 7 0.000000095 -0.000000584 0.000003938 9 7 -0.000000697 0.000001144 -0.000003279 10 6 -0.000000161 0.000000160 0.000000457 11 6 0.000000197 -0.000000377 -0.000000578 12 6 0.000000386 -0.000000769 0.000001088 13 6 -0.000000194 0.000000241 0.000001280 14 6 -0.000000395 0.000000655 -0.000001178 15 6 0.000000417 -0.000000493 -0.000001325 16 6 0.000000358 -0.000000276 0.000001125 17 6 -0.000000748 0.000001115 0.000001471 18 6 0.000000651 -0.000000592 -0.000001674 19 6 -0.000000007 -0.000000152 0.000001712 20 6 -0.000000901 0.000001339 0.000001889 21 6 0.000000581 -0.000000787 0.000003178 22 6 0.000001039 -0.000001525 -0.000001912 23 6 -0.000000531 0.000000633 0.000002215 24 6 0.000000130 -0.000000346 -0.000002157 25 6 0.000000117 0.000000143 0.000003577 26 6 0.000000554 -0.000000743 -0.000002700 27 6 -0.000000317 0.000000494 -0.000001736 28 6 0.000000411 -0.000000256 -0.000003338 29 6 -0.000000411 0.000000938 -0.000002081 30 6 -0.000000209 0.000000402 -0.000002633 31 6 -0.000000891 0.000000783 -0.000002885 32 1 0.000000475 -0.000000724 -0.000000568 33 1 0.000000556 -0.000000805 0.000000820 34 1 0.000000940 -0.000001261 0.000001121 35 1 -0.000000733 0.000001026 -0.000001285 36 1 -0.000000586 0.000000817 -0.000000894 37 1 -0.000000213 0.000000324 -0.000002043 38 1 -0.000000565 0.000000752 0.000001228 39 1 -0.000001166 0.000001599 0.000001260 40 1 0.000000441 -0.000000637 0.000001905 41 1 -0.000001398 0.000001976 0.000002215 42 1 0.000000998 -0.000001520 0.000003027 43 1 0.000001450 -0.000002087 -0.000002132 44 1 -0.000000561 0.000000713 0.000004131 45 1 0.000001022 -0.000001407 -0.000002919 46 1 -0.000000662 0.000000882 -0.000001390 47 1 0.000000497 -0.000000747 -0.000003466 48 1 -0.000001094 0.000001530 -0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004131 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000058 Search for a local minimum. Step number 122 out of a maximum of 270 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 122 DE= -7.73D-12 DEPred=-4.44D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.05739539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007100 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 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0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12102 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.381233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634541 2.626979 2 9 0 -3.562410 -1.015029 1.752405 3 9 0 -6.953942 -0.905636 -1.479372 4 8 0 -0.769882 0.274472 -1.204600 5 7 0 -2.137387 1.986086 0.763389 6 7 0 1.555968 -1.068988 0.257762 7 7 0 -1.854352 2.696443 -0.350156 8 7 0 -3.725174 3.485963 0.631403 9 7 0 8.612507 0.930457 -1.744933 10 6 0 -1.497536 -0.216553 -0.102412 11 6 0 -0.873324 -1.583166 0.304561 12 6 0 -1.380436 0.793592 1.067081 13 6 0 -2.971687 -0.418599 -0.466269 14 6 0 -0.802336 -2.536666 -0.889510 15 6 0 0.488946 -1.406908 0.914058 16 6 0 -3.934270 -0.801774 0.468415 17 6 0 -3.417869 -0.209575 -1.772299 18 6 0 2.655422 -0.964844 1.078218 19 6 0 -5.274552 -0.972044 0.159996 20 6 0 -4.752555 -0.369348 -2.133850 21 6 0 -3.259413 2.458827 1.325004 22 6 0 2.411240 -1.234754 2.402468 23 6 0 -5.660613 -0.748179 -1.155058 24 6 0 3.942468 -0.572230 0.491996 25 6 0 -2.835298 3.584360 -0.383803 26 6 0 5.139132 -0.645789 1.221792 27 6 0 3.981936 -0.108133 -0.832054 28 6 0 6.341874 -0.258866 0.652612 29 6 0 5.179329 0.279952 -1.413014 30 6 0 6.366954 0.207584 -0.670696 31 6 0 7.604573 0.605826 -1.262822 32 1 0 -1.531682 -2.009316 1.068486 33 1 0 -0.329713 1.063337 1.196445 34 1 0 -1.763242 0.383636 2.000291 35 1 0 -0.133367 -2.135560 -1.652299 36 1 0 -1.793926 -2.674832 -1.328527 37 1 0 -0.424921 -3.511876 -0.571122 38 1 0 -0.984565 1.224298 -1.279103 39 1 0 -2.686320 0.080489 -2.518297 40 1 0 -5.988807 -1.266266 0.920266 41 1 0 -5.089185 -0.205138 -3.151730 42 1 0 -3.685273 2.035902 2.223805 43 1 0 3.094482 -1.210450 3.240065 44 1 0 -2.900123 4.327760 -1.166210 45 1 0 5.136996 -1.019339 2.240779 46 1 0 3.056274 -0.054453 -1.394992 47 1 0 7.263717 -0.320084 1.221985 48 1 0 5.202791 0.640768 -2.436353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770173 4.686026 0.000000 4 O 4.546357 4.266720 6.301647 0.000000 5 N 4.998338 3.466343 6.049068 2.944940 0.000000 6 N 2.562184 5.332416 8.686938 3.058262 4.819753 7 N 5.870398 4.594916 6.344755 2.787847 1.350814 8 N 7.094288 4.641343 5.845208 4.734800 2.188177 9 N 9.345414 12.815807 15.676610 9.420802 11.089016 10 C 3.816005 2.888186 5.669499 1.409043 2.451661 11 C 2.840378 3.106479 6.373019 2.395639 3.814176 12 C 3.593810 2.915782 6.358912 2.408900 1.444730 13 C 4.998071 2.372171 4.137866 2.423515 2.826769 14 C 3.952719 4.112554 6.391436 2.828928 4.996971 15 C 1.749287 4.155704 7.834307 2.983354 4.293337 16 C 5.234481 1.353657 3.594869 3.737732 3.329859 17 C 6.232842 3.618451 3.615814 2.751077 3.590303 18 C 2.536819 6.254477 9.944076 4.298822 5.637209 19 C 6.553969 2.338599 2.347826 4.869084 4.353896 20 C 7.393717 4.115377 2.358400 4.140011 4.558636 21 C 5.883509 3.513140 5.730067 4.167502 1.340835 22 C 1.712617 6.012932 10.143157 5.040659 5.809510 23 C 7.505223 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622853 11.078321 5.079526 6.601764 25 C 7.016845 5.123129 6.190603 3.986854 2.087488 26 C 4.703082 8.725521 12.393799 6.453736 7.751428 27 C 4.966723 8.026147 10.984009 4.781731 6.661630 28 C 6.077431 9.993806 13.481186 7.369583 8.772112 29 C 6.285475 9.386951 12.191238 5.952863 7.821890 30 C 6.759676 10.293613 13.391769 7.157091 8.805879 31 C 8.184274 11.679909 14.638366 8.381210 10.045718 32 H 2.797570 2.362246 6.091846 3.311034 4.052555 33 H 3.242674 3.883172 7.410618 2.565360 2.075257 34 H 3.292157 2.292316 6.380724 3.357084 2.058581 35 H 4.400384 4.960437 6.932738 2.532556 5.180696 36 H 4.822510 3.921049 5.456975 3.124487 5.120374 37 H 3.893453 4.634313 7.088407 3.854442 5.911095 38 H 5.145671 4.566170 6.341150 0.976631 2.465987 39 H 6.426523 4.495174 4.501600 2.331559 3.834331 40 H 6.972109 2.577398 2.611475 5.841756 5.043395 41 H 8.346437 5.199760 2.600922 4.762113 5.370543 42 H 5.779733 3.089578 5.748944 4.832815 2.128672 43 H 2.449531 6.823894 11.105710 6.073989 6.612429 44 H 7.958780 6.123914 6.627213 4.579142 3.128666 45 H 4.435732 8.713105 12.650819 6.959583 8.008241 46 H 4.892909 7.391602 10.046693 3.844984 5.983020 47 H 6.781245 10.861368 14.483854 8.413116 9.690691 48 H 7.109332 9.854750 12.292003 6.109354 8.119511 6 7 8 9 10 6 N 0.000000 7 N 5.116476 0.000000 8 N 6.984100 2.255388 0.000000 9 N 7.602849 10.706038 12.821699 0.000000 10 C 3.190652 2.945206 4.382862 10.306623 0.000000 11 C 2.483552 4.439158 5.825456 10.024955 1.556566 12 C 3.570249 2.419504 3.596731 10.381960 1.549781 13 C 4.631079 3.311406 4.125316 11.732369 1.531775 14 C 3.005313 5.364986 6.865000 10.069358 2.546714 15 C 1.297478 4.891500 6.463659 8.861476 2.529084 16 C 5.500772 4.151343 4.295926 12.857728 2.570215 17 C 5.440478 3.593330 4.419189 12.084304 2.544848 18 C 1.375788 5.981918 7.792390 6.859242 4.381882 19 C 6.831908 5.041410 4.743061 14.145624 3.860761 20 C 6.782829 4.580417 4.854437 13.433750 3.839952 21 C 6.064024 2.199277 1.324018 12.357303 3.507049 22 C 2.314893 6.420789 7.942129 7.768191 4.752861 23 C 7.360572 5.196240 4.986515 14.383593 4.326881 24 C 2.448880 6.707948 8.676469 5.391770 5.483928 25 C 6.430278 1.323549 1.353590 11.829967 4.039273 26 C 3.734637 7.908879 9.797748 4.832220 6.781086 27 C 2.827766 6.493083 8.628950 4.832619 5.528901 28 C 4.870020 8.770263 10.741026 3.509770 7.875798 29 C 4.211873 7.512773 9.682372 3.509992 6.822369 30 C 5.063325 8.595757 10.690850 2.592111 7.896394 31 C 6.457770 9.730103 11.842569 1.163507 9.212559 32 H 3.327923 4.925529 5.933005 10.929875 2.141534 33 H 2.997287 2.717267 4.209222 9.414493 2.165400 34 H 4.020409 3.298785 3.917584 11.044542 2.202769 35 H 2.764012 5.292034 7.051092 9.268191 2.818811 36 H 4.039411 5.459987 6.747328 11.021132 2.763031 37 H 3.252487 6.374584 7.829910 10.138406 3.497048 38 H 3.751723 1.945940 4.034365 9.612863 1.929712 39 H 5.198540 3.498031 4.753639 11.357114 2.708864 40 H 7.576376 5.866068 5.271732 15.004242 4.724329 41 H 7.518573 5.170313 5.458649 13.820457 4.711519 42 H 6.401272 3.227052 2.154069 12.969514 3.907817 43 H 3.358744 7.255650 8.681539 7.738365 5.765987 44 H 7.142082 2.102564 2.149591 12.017373 4.873366 45 H 4.093725 8.330602 10.071043 5.636203 7.081810 46 H 2.451896 5.724802 7.913839 5.653693 4.736477 47 H 5.836864 9.731919 11.644334 3.490801 8.861394 48 H 4.845703 7.640765 9.859758 3.491153 7.146794 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061278 0.000000 15 C 1.502776 2.891403 3.854613 2.489301 0.000000 16 C 3.163354 3.070124 1.395359 3.829207 4.486605 17 C 3.560170 3.635872 1.395881 3.610497 4.890126 18 C 3.665095 4.402315 5.860732 4.277694 2.217203 19 C 4.445804 4.370859 2.449836 4.852857 5.828861 20 C 4.740003 4.792658 2.440234 4.674386 6.151391 21 C 4.803378 2.523903 3.401621 5.991349 5.400277 22 C 3.912923 4.502694 6.153996 4.781126 2.437256 23 C 5.074034 5.063089 2.795242 5.183826 6.521675 24 C 4.924325 5.525351 6.981935 5.317963 3.577938 25 C 5.570144 3.465555 4.006130 6.469593 6.135780 26 C 6.153830 6.678363 8.287735 6.582861 4.722101 27 C 5.200112 5.759762 6.970155 5.365662 4.115422 28 C 7.343976 7.804712 9.381888 7.655471 5.970186 29 C 6.561698 7.031730 8.235494 6.632323 5.500950 30 C 7.521937 7.961491 9.361843 7.679681 6.298334 31 C 8.895117 9.284078 10.655572 8.982802 7.708570 32 H 1.094815 2.806987 2.638081 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187434 2.617643 34 H 2.745135 1.088800 2.861440 4.219296 3.075436 35 H 2.163787 4.186902 3.522880 1.090986 2.739415 36 H 2.169382 4.235550 2.687228 1.093196 3.442139 37 H 2.165134 4.704655 4.008163 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785477 3.728865 39 H 3.744760 3.881854 2.131042 3.612734 4.906703 40 H 5.162140 5.049916 3.426957 5.638146 6.479283 41 H 5.623024 5.705318 3.426524 5.378731 7.006457 42 H 4.968723 2.862449 3.710833 6.237983 5.567089 43 H 4.949705 5.363109 7.152785 5.830731 3.498245 44 H 6.419511 4.448301 4.798225 7.183148 6.978519 45 H 6.339621 6.865946 8.569699 6.883070 4.849203 46 H 4.546117 5.144452 6.109946 4.615816 3.708371 47 H 8.285438 8.716975 10.374170 8.627448 6.868299 48 H 7.026924 7.458974 8.474997 6.967808 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619856 6.751352 0.000000 19 C 1.385810 2.786107 7.982961 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438124 4.091304 6.838692 4.145950 4.710808 22 C 6.647821 7.242803 1.373359 8.010561 8.523325 23 C 2.370400 2.387672 8.613414 1.388713 1.387846 24 C 7.880117 7.709288 1.467749 9.231659 9.085134 25 C 4.601325 4.081820 7.278788 5.196777 4.729729 26 C 9.105962 9.076186 2.508231 10.472758 10.449030 27 C 8.052247 7.459992 2.478453 9.349496 8.834831 28 C 10.292123 10.056600 3.777495 11.648718 11.439533 29 C 9.368436 8.618616 3.758438 10.645444 9.979153 30 C 10.413050 9.855472 4.267172 11.730568 11.230189 31 C 11.752592 11.064298 5.695750 13.053196 12.426112 32 H 2.755117 3.855753 4.315421 3.988779 4.828920 33 H 4.123287 4.468832 3.610890 5.446873 5.718827 34 H 2.909502 4.161987 4.710968 4.189731 5.156946 35 H 4.552283 3.809432 4.074757 5.574044 4.968732 36 H 3.364286 2.985233 5.339773 4.150897 3.836312 37 H 4.554209 4.615816 4.323911 5.523060 5.571895 38 H 3.982405 2.867090 4.857860 5.029802 4.179479 39 H 3.355029 1.084350 6.523945 3.870403 2.149297 40 H 2.154308 3.869913 8.650925 1.083854 3.414734 41 H 3.846461 2.167059 8.857119 3.404414 1.084604 42 H 3.346012 4.591571 7.107831 3.979052 5.090528 43 H 7.566532 8.278663 2.219612 8.921008 9.547900 44 H 5.482115 4.606823 7.994573 5.956900 5.141075 45 H 9.245349 9.483999 2.740936 10.617543 10.833424 46 H 7.273134 6.486983 2.665757 8.524237 7.850023 47 H 11.233646 11.093883 4.655402 12.600042 12.476171 48 H 9.695592 8.687914 4.628097 10.914069 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852721 0.000000 23 C 4.711832 8.834453 0.000000 24 C 7.858010 2.536434 9.744892 0.000000 25 C 2.089669 7.649400 5.229545 7.998898 0.000000 26 C 8.954600 3.030226 11.058680 1.403573 9.168622 27 C 7.979933 3.768089 9.669164 1.403586 7.765958 28 C 10.001134 4.411829 12.147707 2.425106 10.003250 29 C 9.135459 4.951217 10.891645 2.425923 8.729984 30 C 10.085528 5.212711 12.075200 2.799660 9.806445 31 C 11.320630 6.617612 13.334545 4.228264 10.891980 32 H 4.797412 4.233921 4.856200 5.688926 5.924337 33 H 3.247625 3.774723 6.101610 4.628484 3.889820 34 H 2.645933 4.495246 5.140694 5.978609 4.132534 35 H 6.304355 4.871099 5.720360 4.863582 6.451899 36 H 5.961823 5.803238 4.323581 6.375065 6.415172 37 H 6.875968 4.698013 5.949073 5.370831 7.496770 38 H 3.671562 5.579641 5.076562 5.535337 3.129963 39 H 4.555864 7.206172 3.375134 7.309497 4.105529 40 H 4.635701 8.529871 2.164046 9.964704 5.930750 41 H 5.521406 9.389654 2.146654 9.745884 5.205931 42 H 1.080771 6.920736 4.803102 8.245238 3.149571 43 H 7.583076 1.081193 9.807266 2.945893 8.443039 44 H 3.134987 8.478656 5.778027 8.577914 1.081206 45 H 9.134330 2.739031 11.322261 2.164497 9.572875 46 H 7.321397 4.028633 8.747739 2.148059 6.998148 47 H 10.884357 5.077075 13.148076 3.409862 10.945928 48 H 9.437270 5.892752 11.026533 3.411013 8.802759 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402400 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810468 6.134047 8.076503 7.512407 8.386171 33 H 5.729749 4.906880 6.823052 6.145935 7.004562 34 H 7.022005 6.424258 8.241478 7.736970 8.559513 35 H 6.187008 4.660363 7.124839 5.840950 6.979115 36 H 7.660838 6.339953 8.715104 7.573914 8.679921 37 H 6.510583 5.574400 7.607175 6.818677 7.744280 38 H 6.873963 5.161526 7.720621 6.237252 7.446388 39 H 8.703646 6.880744 9.574869 7.945431 9.240756 40 H 11.149303 10.189584 12.374659 11.513568 12.544650 41 H 11.132850 9.363522 12.047614 10.425969 11.728981 42 H 9.277156 8.527675 10.405685 9.741200 10.619235 43 H 2.927945 4.311012 4.259810 5.312159 5.292821 44 H 9.750301 8.194605 10.476629 9.040089 10.153822 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877381 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319267 3.301863 0.000000 34 H 9.922361 2.578392 1.778530 0.000000 35 H 8.218431 3.061681 4.287987 4.726972 0.000000 36 H 9.954839 2.501470 4.742711 4.520642 1.775697 37 H 9.050232 2.484133 4.905704 4.855747 1.774315 38 H 8.611391 4.033208 2.565751 3.473827 3.486038 39 H 10.380495 4.308769 4.507649 4.621863 3.489756 40 H 13.894264 4.521068 6.126065 4.663049 6.454451 41 H 12.859126 5.806988 6.570254 6.160509 5.525845 42 H 11.902197 4.726151 3.641584 2.544433 6.711282 43 H 6.626898 5.172556 4.590381 5.260764 5.933806 44 H 11.144988 6.857480 4.779708 5.184143 7.047392 45 H 4.583156 6.842923 5.942481 7.045528 6.646708 46 H 4.597876 5.562333 4.407937 5.911650 3.817201 47 H 2.673530 8.957461 7.718464 9.087738 8.140904 48 H 2.673378 8.041142 6.632073 8.262903 6.066080 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982552 4.821387 0.000000 39 H 3.131089 4.670172 2.395803 0.000000 40 H 4.963684 6.182542 6.006877 4.954179 0.000000 41 H 4.503576 6.272911 4.732645 2.501316 4.303076 42 H 6.195746 7.015650 4.496986 5.225809 4.231997 43 H 6.849304 5.675200 6.556637 8.260928 9.375005 44 H 7.091284 8.242612 3.648779 4.462417 6.722089 45 H 7.969836 6.712261 7.409250 9.222945 11.206615 46 H 5.513188 4.975063 4.239930 5.852983 9.415009 47 H 9.700044 8.515746 8.756410 10.637359 13.289684 48 H 7.821415 7.238417 6.321638 7.909406 11.838731 41 42 43 44 45 41 H 0.000000 42 H 5.990793 0.000000 43 H 10.432550 7.585292 0.000000 44 H 5.411233 4.166686 9.274821 0.000000 45 H 11.589515 9.336338 2.281877 10.236910 0.000000 46 H 8.334107 7.931817 4.777189 7.398297 4.298749 47 H 13.104839 11.244318 4.716770 11.428455 2.459642 48 H 10.351430 10.132184 6.331958 8.992463 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865720 0.0628209 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051017270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508367592 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000969 -0.000001641 -0.000001623 2 9 0.000000597 -0.000001164 0.000000860 3 9 -0.000000774 0.000000844 0.000002592 4 8 -0.000000485 0.000000523 0.000000218 5 7 0.000000355 -0.000000923 0.000002785 6 7 0.000000467 0.000000215 -0.000001443 7 7 -0.000000141 0.000000148 0.000002630 8 7 0.000000758 -0.000000147 0.000003998 9 7 -0.000000960 0.000001179 -0.000003222 10 6 0.000000129 -0.000000303 0.000000844 11 6 -0.000000070 0.000000237 -0.000000642 12 6 0.000000741 -0.000000464 0.000001289 13 6 -0.000000378 0.000000304 0.000000596 14 6 -0.000000341 0.000000242 -0.000001393 15 6 0.000000562 -0.000000873 -0.000000476 16 6 0.000000019 -0.000000445 0.000001548 17 6 -0.000000721 0.000001043 0.000001594 18 6 -0.000000134 -0.000001006 -0.000002066 19 6 0.000000449 -0.000000154 0.000002100 20 6 -0.000001040 0.000001322 0.000001965 21 6 0.000000819 -0.000001221 0.000002692 22 6 0.000001228 -0.000001595 -0.000001594 23 6 -0.000000389 0.000000854 0.000001838 24 6 0.000000537 -0.000000206 -0.000001971 25 6 -0.000001087 0.000000554 0.000003609 26 6 0.000000874 -0.000000798 -0.000002641 27 6 -0.000000450 0.000000749 -0.000002344 28 6 0.000000047 -0.000000617 -0.000002485 29 6 -0.000000792 0.000000850 -0.000002069 30 6 -0.000000390 0.000000594 -0.000002954 31 6 -0.000000225 0.000000812 -0.000003099 32 1 0.000000610 -0.000000662 -0.000000580 33 1 0.000000532 -0.000000722 0.000000963 34 1 0.000000846 -0.000001423 0.000000929 35 1 -0.000000685 0.000001096 -0.000001276 36 1 -0.000000521 0.000000856 -0.000000826 37 1 -0.000000262 0.000000417 -0.000001996 38 1 -0.000000579 0.000000903 0.000001316 39 1 -0.000001060 0.000001558 0.000001364 40 1 0.000000383 -0.000000650 0.000001929 41 1 -0.000001467 0.000001982 0.000002106 42 1 0.000001017 -0.000001272 0.000002821 43 1 0.000001553 -0.000002026 -0.000002181 44 1 -0.000000468 0.000000731 0.000004037 45 1 0.000000984 -0.000001444 -0.000002953 46 1 -0.000000557 0.000000891 -0.000001360 47 1 0.000000638 -0.000000767 -0.000003406 48 1 -0.000001133 0.000001624 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004037 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000129 Search for a local minimum. Step number 123 out of a maximum of 270 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 123 DE= -1.68D-11 DEPred=-3.38D-11 R= 4.98D-01 Trust test= 4.98D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.65005961D-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: 0.40559 0.59441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004182 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85988 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88365 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.863186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634592 2.626970 2 9 0 -3.562402 -1.015006 1.752417 3 9 0 -6.953960 -0.905614 -1.479332 4 8 0 -0.769886 0.274433 -1.204629 5 7 0 -2.137354 1.986084 0.763356 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854327 2.696423 -0.350203 8 7 0 -3.725111 3.485995 0.631387 9 7 0 8.612482 0.930544 -1.744898 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583185 0.304557 12 6 0 -1.380414 0.793585 1.067054 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802347 -2.536697 -0.889505 15 6 0 0.488940 -1.406932 0.914055 16 6 0 -3.934270 -0.801762 0.468428 17 6 0 -3.417882 -0.209597 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972020 0.160022 20 6 0 -4.752572 -0.369359 -2.133836 21 6 0 -3.259358 2.458856 1.324988 22 6 0 2.411236 -1.234797 2.402463 23 6 0 -5.660626 -0.748168 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835255 3.584360 -0.383840 26 6 0 5.139126 -0.645821 1.221787 27 6 0 3.981916 -0.108081 -0.832031 28 6 0 6.341863 -0.258876 0.652614 29 6 0 5.179306 0.280026 -1.412983 30 6 0 6.366936 0.207627 -0.670675 31 6 0 7.604551 0.605892 -1.262793 32 1 0 -1.531692 -2.009324 1.068485 33 1 0 -0.329687 1.063319 1.196408 34 1 0 -1.763219 0.383641 2.000269 35 1 0 -0.133370 -2.135605 -1.652294 36 1 0 -1.793937 -2.674856 -1.328525 37 1 0 -0.424945 -3.511908 -0.571105 38 1 0 -0.984561 1.224260 -1.279140 39 1 0 -2.686335 0.080450 -2.518306 40 1 0 -5.988808 -1.266226 0.920302 41 1 0 -5.089210 -0.205158 -3.151716 42 1 0 -3.685208 2.035952 2.223804 43 1 0 3.094480 -1.210502 3.240059 44 1 0 -2.900081 4.327752 -1.166255 45 1 0 5.136994 -1.019414 2.240758 46 1 0 3.056250 -0.054377 -1.394961 47 1 0 7.263711 -0.320119 1.221979 48 1 0 5.202762 0.640882 -2.436308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546380 4.266722 6.301646 0.000000 5 N 4.998362 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819720 7 N 5.870428 4.594914 6.344750 2.787847 1.350815 8 N 7.094308 4.641356 5.845239 4.734811 2.188177 9 N 9.345412 12.815778 15.676610 9.420785 11.088935 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593833 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112565 6.391452 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637185 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883526 3.513153 5.730092 4.167510 1.340834 22 C 1.712617 6.012921 10.143154 5.040677 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622834 11.078321 5.079524 6.601720 25 C 7.016872 5.123134 6.190614 3.986861 2.087489 26 C 4.703081 8.725505 12.393799 6.453741 7.751402 27 C 4.966722 8.026121 10.984008 4.781712 6.661551 28 C 6.077430 9.993786 13.481186 7.369583 8.772072 29 C 6.285474 9.386923 12.191238 5.952842 7.821803 30 C 6.759674 10.293588 13.391769 7.157080 8.805811 31 C 8.184272 11.679882 14.638366 8.381196 10.045642 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242704 3.883172 7.410619 2.565365 2.075257 34 H 3.292173 2.292314 6.380720 3.357084 2.058581 35 H 4.400370 4.960449 6.932765 2.532556 5.180698 36 H 4.822500 3.921068 5.456995 3.124474 5.120377 37 H 3.893430 4.634318 7.088418 3.854441 5.911095 38 H 5.145697 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779744 3.089600 5.748979 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612436 44 H 7.958809 6.123918 6.627222 4.579148 3.128667 45 H 4.435731 8.713093 12.650818 6.959595 8.008238 46 H 4.892908 7.391573 10.046692 3.844953 5.982921 47 H 6.781244 10.861351 14.483854 8.413120 9.690662 48 H 7.109331 9.854719 12.292003 6.109324 8.119405 6 7 8 9 10 6 N 0.000000 7 N 5.116449 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705960 12.821593 0.000000 10 C 3.190639 2.945205 4.382874 10.306599 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381897 1.549781 13 C 4.631073 3.311404 4.125339 11.732355 1.531776 14 C 3.005325 5.364984 6.865018 10.069382 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295947 12.857709 2.570216 17 C 5.440478 3.593329 4.419218 12.084301 2.544848 18 C 1.375787 5.981903 7.792361 6.859242 4.381875 19 C 6.831902 5.041406 4.743086 14.145610 3.860761 20 C 6.782831 4.580414 4.854471 13.433751 3.839953 21 C 6.063991 2.199277 1.324018 12.357205 3.507058 22 C 2.314894 6.420802 7.942124 7.768189 4.752867 23 C 7.360571 5.196236 4.986546 14.383588 4.326882 24 C 2.448881 6.707914 8.676417 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829873 4.039279 26 C 3.734636 7.908864 9.797712 4.832220 6.781080 27 C 2.827769 6.493007 8.628861 4.832619 5.528875 28 C 4.870019 8.770232 10.740972 3.509771 7.875787 29 C 4.211875 7.512687 9.682269 3.509991 6.822342 30 C 5.063325 8.595695 10.690765 2.592111 7.896374 31 C 6.457771 9.730032 11.842472 1.163507 9.212537 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997246 2.717272 4.209218 9.414419 2.165401 34 H 4.020377 3.298785 3.917583 11.044480 2.202767 35 H 2.764019 5.292034 7.051112 9.268213 2.818814 36 H 4.039418 5.459981 6.747352 11.021153 2.763029 37 H 3.252510 6.374582 7.829924 10.138454 3.497047 38 H 3.751710 1.945940 4.034374 9.612826 1.929712 39 H 5.198542 3.498031 4.753667 11.357116 2.708862 40 H 7.576369 5.866064 5.271755 15.004225 4.724331 41 H 7.518578 5.170311 5.458685 13.820467 4.711520 42 H 6.401238 3.227051 2.154068 12.969413 3.907830 43 H 3.358744 7.255669 8.681536 7.738360 5.765995 44 H 7.142059 2.102564 2.149592 12.017277 4.873371 45 H 4.093720 8.330612 10.071032 5.636205 7.081810 46 H 2.451901 5.724700 7.913733 5.653692 4.736443 47 H 5.836862 9.731901 11.644290 3.490803 8.861387 48 H 4.845707 7.640654 9.859632 3.491151 7.146761 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740004 4.792659 2.440234 4.674397 6.151393 21 C 4.803384 2.523903 3.401641 5.991363 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525314 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006141 6.469602 6.135780 26 C 6.153828 6.678340 8.287732 6.582862 4.722099 27 C 5.200115 5.759697 6.970140 5.365693 4.115424 28 C 7.343975 7.804678 9.381882 7.655478 5.970184 29 C 6.561701 7.031661 8.235478 6.632355 5.500952 30 C 7.521938 7.961437 9.361832 7.679702 6.298334 31 C 8.895118 9.284019 10.655559 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881854 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710858 6.238004 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978520 45 H 6.339616 6.865942 8.569699 6.883057 4.849198 46 H 4.546122 5.144370 6.109927 4.615861 3.708375 47 H 8.285436 8.716951 10.374166 8.627449 6.868297 48 H 7.026929 7.458892 8.474978 6.967851 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786106 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091327 6.838660 4.145972 4.710834 22 C 6.647816 7.242809 1.373360 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085137 25 C 4.601333 4.081836 7.278769 5.196785 4.729745 26 C 9.105953 9.076189 2.508231 10.472751 10.449034 27 C 8.052229 7.459988 2.478453 9.349483 8.834831 28 C 10.292112 10.056603 3.777495 11.648709 11.439537 29 C 9.368417 8.618612 3.758438 10.645430 9.979155 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053184 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610861 5.446873 5.718829 34 H 2.909498 4.161984 4.710940 4.189727 5.156944 35 H 4.552300 3.809452 4.074757 5.574065 4.968755 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554215 4.615819 4.323923 5.523069 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346042 4.591600 7.107794 3.979085 5.090561 43 H 7.566526 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606837 7.994557 5.956906 5.141088 45 H 9.245343 9.484004 2.740934 10.617537 10.833428 46 H 7.273113 6.486977 2.665757 8.524223 7.850023 47 H 11.233636 11.093887 4.655401 12.600034 12.476176 48 H 9.695570 8.687907 4.628098 10.914054 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229556 7.998858 0.000000 26 C 8.954563 3.030226 11.058679 1.403574 9.168600 27 C 7.979847 3.768087 9.669160 1.403586 7.765875 28 C 10.001080 4.411828 12.147705 2.425106 10.003210 29 C 9.135362 4.951215 10.891641 2.425923 8.729889 30 C 10.085447 5.212709 12.075197 2.799659 9.806371 31 C 11.320539 6.617610 13.334542 4.228263 10.891895 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774727 6.101612 4.628436 3.889821 34 H 2.645932 4.495239 5.140690 5.978570 4.132535 35 H 6.304370 4.871091 5.720385 4.863590 6.451911 36 H 5.961845 5.803234 4.323599 6.375074 6.415182 37 H 6.875979 4.698007 5.949082 5.370857 7.496778 38 H 3.671569 5.579659 5.076560 5.535325 3.129969 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635720 8.529861 2.164046 9.964693 5.930756 41 H 5.521432 9.389661 2.146654 9.745892 5.205948 42 H 1.080770 6.920718 4.803137 8.245182 3.149570 43 H 7.583069 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778036 8.577876 1.081206 45 H 9.134316 2.739032 11.322260 2.164496 9.572879 46 H 7.321296 4.028631 8.747734 2.148060 6.998043 47 H 10.884314 5.077075 13.148075 3.409861 10.945900 48 H 9.437153 5.892750 11.026529 3.411013 8.802637 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729722 4.906798 6.823012 6.145850 7.004496 34 H 7.021979 6.424196 8.241442 7.736904 8.559459 35 H 6.187003 4.660394 7.124841 5.840982 6.979133 36 H 7.660838 6.339978 8.715109 7.573940 8.679938 37 H 6.510591 5.574455 7.607194 6.818735 7.744321 38 H 6.873963 5.161485 7.720613 6.237207 7.446360 39 H 8.703654 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189569 12.374646 11.513552 12.544635 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277112 8.527590 10.405625 9.741104 10.619151 43 H 2.927945 4.311008 4.259808 5.312153 5.292816 44 H 9.750283 8.194523 10.476592 9.039992 10.153749 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319197 3.301865 0.000000 34 H 9.922303 2.578392 1.778530 0.000000 35 H 8.218451 3.061681 4.287978 4.726968 0.000000 36 H 9.954858 2.501473 4.742707 4.520644 1.775697 37 H 9.050277 2.484130 4.905698 4.855743 1.774315 38 H 8.611358 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894249 4.521066 6.126065 4.663046 6.454473 41 H 12.859136 5.806982 6.570257 6.160507 5.525869 42 H 11.902104 4.726166 3.641576 2.544433 6.711301 43 H 6.626893 5.172554 4.590390 5.260761 5.933796 44 H 11.144903 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842918 5.942478 7.045519 6.646689 46 H 4.597876 5.562338 4.407835 5.911576 3.817251 47 H 2.673530 8.957460 7.718435 9.087710 8.140899 48 H 2.673378 8.041147 6.631974 8.262826 6.066125 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131079 4.670172 2.395802 0.000000 40 H 4.963709 6.182552 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303077 42 H 6.195777 7.015666 4.496994 5.225834 4.232029 43 H 6.849300 5.675191 6.556660 8.260940 9.374993 44 H 7.091291 8.242619 3.648784 4.462433 6.722094 45 H 7.969823 6.712248 7.409264 9.222954 11.206605 46 H 5.513224 4.975136 4.239868 5.852979 9.414994 47 H 9.700043 8.515756 8.756408 10.637368 13.289672 48 H 7.821451 7.238490 6.321577 7.909404 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990827 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411249 4.166685 9.274838 0.000000 45 H 11.589523 9.336316 2.281881 10.236918 0.000000 46 H 8.334113 7.931721 4.777185 7.398192 4.298749 47 H 13.104849 11.244267 4.716769 11.428431 2.459643 48 H 10.351438 10.132072 6.331952 8.992337 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053627550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510978712 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3092 1663. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001156 -0.000001677 -0.000001434 2 9 0.000000824 -0.000001183 0.000001098 3 9 -0.000000552 0.000000901 0.000002611 4 8 -0.000000531 0.000000704 0.000000490 5 7 0.000000382 -0.000000539 0.000002234 6 7 0.000000112 -0.000000190 -0.000001354 7 7 -0.000000142 0.000000333 0.000002530 8 7 0.000000251 -0.000000407 0.000003955 9 7 -0.000000734 0.000001149 -0.000003288 10 6 0.000000086 0.000000030 0.000000625 11 6 0.000000210 -0.000000211 -0.000000607 12 6 0.000000552 -0.000000742 0.000001191 13 6 -0.000000064 0.000000304 0.000001071 14 6 -0.000000361 0.000000547 -0.000001235 15 6 0.000000358 -0.000000604 -0.000001028 16 6 0.000000057 -0.000000366 0.000001330 17 6 -0.000000897 0.000001122 0.000001271 18 6 0.000000605 -0.000000662 -0.000001842 19 6 0.000000017 -0.000000145 0.000001695 20 6 -0.000001010 0.000001300 0.000002008 21 6 0.000000495 -0.000000874 0.000003103 22 6 0.000001089 -0.000001546 -0.000001805 23 6 -0.000000493 0.000000702 0.000002081 24 6 0.000000282 -0.000000287 -0.000002130 25 6 -0.000000140 0.000000117 0.000003603 26 6 0.000000488 -0.000000764 -0.000002718 27 6 -0.000000373 0.000000519 -0.000001793 28 6 0.000000290 -0.000000396 -0.000002975 29 6 -0.000000624 0.000000899 -0.000002107 30 6 -0.000000239 0.000000485 -0.000002780 31 6 -0.000000671 0.000000811 -0.000002952 32 1 0.000000496 -0.000000705 -0.000000561 33 1 0.000000523 -0.000000780 0.000000858 34 1 0.000000892 -0.000001318 0.000001065 35 1 -0.000000730 0.000001043 -0.000001273 36 1 -0.000000582 0.000000824 -0.000000880 37 1 -0.000000236 0.000000361 -0.000002032 38 1 -0.000000586 0.000000828 0.000001280 39 1 -0.000001100 0.000001590 0.000001301 40 1 0.000000458 -0.000000639 0.000001916 41 1 -0.000001395 0.000001978 0.000002203 42 1 0.000000980 -0.000001465 0.000003004 43 1 0.000001501 -0.000002066 -0.000002141 44 1 -0.000000544 0.000000724 0.000004101 45 1 0.000001029 -0.000001415 -0.000002938 46 1 -0.000000607 0.000000893 -0.000001394 47 1 0.000000578 -0.000000753 -0.000003434 48 1 -0.000001097 0.000001568 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 Search for a local minimum. Step number 124 out of a maximum of 270 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 124 DE= -6.82D-12 DEPred=-4.86D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.41226241D-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: 0.76062 0.23938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.031619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634580 2.626972 2 9 0 -3.562404 -1.015013 1.752413 3 9 0 -6.953955 -0.905619 -1.479343 4 8 0 -0.769885 0.274443 -1.204622 5 7 0 -2.137363 1.986084 0.763364 6 7 0 1.555961 -1.068993 0.257762 7 7 0 -1.854334 2.696428 -0.350191 8 7 0 -3.725126 3.485988 0.631392 9 7 0 8.612488 0.930521 -1.744908 10 6 0 -1.497534 -0.216567 -0.102424 11 6 0 -0.873329 -1.583180 0.304558 12 6 0 -1.380420 0.793587 1.067061 13 6 0 -2.971690 -0.418607 -0.466270 14 6 0 -0.802344 -2.536689 -0.889506 15 6 0 0.488941 -1.406925 0.914056 16 6 0 -3.934270 -0.801766 0.468425 17 6 0 -3.417879 -0.209591 -1.772299 18 6 0 2.655416 -0.964857 1.078217 19 6 0 -5.274555 -0.972027 0.160015 20 6 0 -4.752568 -0.369355 -2.133840 21 6 0 -3.259372 2.458849 1.324993 22 6 0 2.411237 -1.234786 2.402464 23 6 0 -5.660623 -0.748170 -1.155039 24 6 0 3.942460 -0.572230 0.492000 25 6 0 -2.835266 3.584361 -0.383830 26 6 0 5.139127 -0.645811 1.221789 27 6 0 3.981921 -0.108095 -0.832038 28 6 0 6.341866 -0.258872 0.652614 29 6 0 5.179312 0.280006 -1.412992 30 6 0 6.366941 0.207616 -0.670681 31 6 0 7.604557 0.605874 -1.262801 32 1 0 -1.531689 -2.009322 1.068485 33 1 0 -0.329694 1.063323 1.196419 34 1 0 -1.763226 0.383639 2.000274 35 1 0 -0.133368 -2.135594 -1.652295 36 1 0 -1.793933 -2.674850 -1.328526 37 1 0 -0.424939 -3.511900 -0.571109 38 1 0 -0.984562 1.224269 -1.279130 39 1 0 -2.686331 0.080460 -2.518304 40 1 0 -5.988808 -1.266237 0.920292 41 1 0 -5.089203 -0.205151 -3.151720 42 1 0 -3.685224 2.035940 2.223805 43 1 0 3.094481 -1.210489 3.240060 44 1 0 -2.900092 4.327755 -1.166242 45 1 0 5.136994 -1.019392 2.240764 46 1 0 3.056257 -0.054398 -1.394970 47 1 0 7.263712 -0.320108 1.221982 48 1 0 5.202770 0.640850 -2.436321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546374 4.266723 6.301646 0.000000 5 N 4.998356 3.466345 6.049069 2.944942 0.000000 6 N 2.562184 5.332407 8.686939 3.058259 4.819728 7 N 5.870421 4.594916 6.344751 2.787848 1.350815 8 N 7.094303 4.641355 5.845233 4.734810 2.188177 9 N 9.345413 12.815786 15.676610 9.420789 11.088956 10 C 3.816015 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593827 2.915784 6.358912 2.408902 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112562 6.391449 2.828925 4.996973 15 C 1.749286 4.155700 7.834307 2.983360 4.293332 16 C 5.234481 1.353656 3.594868 3.737733 3.329861 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254466 9.944075 4.298826 5.637191 19 C 6.553966 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558638 21 C 5.883522 3.513152 5.730086 4.167509 1.340835 22 C 1.712617 6.012925 10.143156 5.040673 5.809511 23 C 7.505223 3.595414 1.342636 4.996750 4.854871 24 C 3.975863 7.622840 11.078321 5.079525 6.601731 25 C 7.016866 5.123134 6.190611 3.986861 2.087489 26 C 4.703081 8.725510 12.393799 6.453740 7.751409 27 C 4.966723 8.026129 10.984009 4.781717 6.661572 28 C 6.077430 9.993792 13.481186 7.369583 8.772082 29 C 6.285474 9.386931 12.191238 5.952847 7.821826 30 C 6.759674 10.293595 13.391769 7.157083 8.805829 31 C 8.184273 11.679890 14.638366 8.381199 10.045662 32 H 2.797567 2.362247 6.091843 3.311034 4.052556 33 H 3.242696 3.883172 7.410618 2.565365 2.075257 34 H 3.292170 2.292314 6.380720 3.357084 2.058581 35 H 4.400373 4.960446 6.932759 2.532556 5.180698 36 H 4.822502 3.921063 5.456991 3.124477 5.120377 37 H 3.893435 4.634316 7.088416 3.854441 5.911095 38 H 5.145691 4.566171 6.341148 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331556 3.834333 40 H 6.972104 2.577397 2.611474 5.841756 5.043397 41 H 8.346440 5.199761 2.600923 4.762112 5.370545 42 H 5.779741 3.089598 5.748972 4.832824 2.128672 43 H 2.449532 6.823886 11.105709 6.074005 6.612435 44 H 7.958802 6.123919 6.627220 4.579148 3.128667 45 H 4.435731 8.713096 12.650818 6.959592 8.008238 46 H 4.892908 7.391582 10.046693 3.844961 5.982948 47 H 6.781244 10.861356 14.483854 8.413119 9.690669 48 H 7.109332 9.854728 12.292003 6.109332 8.119433 6 7 8 9 10 6 N 0.000000 7 N 5.116456 0.000000 8 N 6.984077 2.255388 0.000000 9 N 7.602849 10.705981 12.821620 0.000000 10 C 3.190642 2.945206 4.382872 10.306605 0.000000 11 C 2.483552 4.439157 5.825464 10.024956 1.556565 12 C 3.570225 2.419505 3.596732 10.381914 1.549781 13 C 4.631074 3.311404 4.125335 11.732359 1.531776 14 C 3.005322 5.364985 6.865015 10.069375 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151341 4.295944 12.857714 2.570216 17 C 5.440478 3.593329 4.419213 12.084301 2.544849 18 C 1.375787 5.981907 7.792368 6.859242 4.381877 19 C 6.831904 5.041407 4.743081 14.145614 3.860762 20 C 6.782831 4.580413 4.854464 13.433751 3.839953 21 C 6.063999 2.199277 1.324018 12.357231 3.507057 22 C 2.314894 6.420799 7.942126 7.768189 4.752865 23 C 7.360572 5.196236 4.986540 14.383589 4.326882 24 C 2.448881 6.707923 8.676430 5.391770 5.483919 25 C 6.430258 1.323550 1.353589 11.829898 4.039278 26 C 3.734636 7.908867 9.797720 4.832220 6.781081 27 C 2.827768 6.493027 8.628884 4.832619 5.528882 28 C 4.870019 8.770240 10.740985 3.509771 7.875790 29 C 4.211875 7.512711 9.682296 3.509991 6.822349 30 C 5.063325 8.595712 10.690787 2.592111 7.896379 31 C 6.457771 9.730051 11.842497 1.163507 9.212543 32 H 3.327924 4.925528 5.933013 10.929876 2.141533 33 H 2.997256 2.717271 4.209218 9.414439 2.165401 34 H 4.020385 3.298785 3.917583 11.044497 2.202767 35 H 2.764017 5.292035 7.051108 9.268206 2.818813 36 H 4.039416 5.459983 6.747348 11.021147 2.763029 37 H 3.252504 6.374583 7.829922 10.138441 3.497047 38 H 3.751713 1.945940 4.034373 9.612836 1.929712 39 H 5.198541 3.498030 4.753661 11.357115 2.708863 40 H 7.576371 5.866065 5.271751 15.004229 4.724331 41 H 7.518577 5.170310 5.458677 13.820464 4.711520 42 H 6.401247 3.227051 2.154068 12.969439 3.907828 43 H 3.358744 7.255665 8.681537 7.738362 5.765993 44 H 7.142065 2.102564 2.149592 12.017302 4.873371 45 H 4.093721 8.330609 10.071033 5.636205 7.081810 46 H 2.451900 5.724728 7.913762 5.653692 4.736453 47 H 5.836863 9.731905 11.644300 3.490803 8.861388 48 H 4.845706 7.640684 9.859666 3.491151 7.146769 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891397 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829216 4.486603 17 C 3.560170 3.635872 1.395881 3.610503 4.890129 18 C 3.665094 4.402297 5.860729 4.277697 2.217202 19 C 4.445806 4.370859 2.449836 4.852869 5.828860 20 C 4.740005 4.792659 2.440234 4.674396 6.151393 21 C 4.803383 2.523903 3.401638 5.991360 5.400272 22 C 3.912923 4.502695 6.153998 4.781122 2.437255 23 C 5.074036 5.063089 2.795242 5.183839 6.521675 24 C 4.924325 5.525323 6.981930 5.317971 3.577938 25 C 5.570148 3.465556 4.006140 6.469601 6.135780 26 C 6.153828 6.678346 8.287733 6.582861 4.722099 27 C 5.200114 5.759714 6.970144 5.365684 4.115424 28 C 7.343975 7.804687 9.381883 7.655476 5.970184 29 C 6.561700 7.031679 8.235482 6.632346 5.500951 30 C 7.521938 7.961451 9.361835 7.679696 6.298334 31 C 8.895118 9.284035 10.655562 8.982819 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187430 2.617636 34 H 2.745131 1.088800 2.861437 4.219294 3.075427 35 H 2.163787 4.186900 3.522892 1.090986 2.739413 36 H 2.169382 4.235549 2.687234 1.093196 3.442139 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785475 3.728869 39 H 3.744759 3.881854 2.131042 3.612736 4.906706 40 H 5.162142 5.049916 3.426957 5.638159 6.479280 41 H 5.623025 5.705319 3.426524 5.378740 7.006461 42 H 4.968731 2.862450 3.710854 6.238000 5.567084 43 H 4.949706 5.363113 7.152788 5.830726 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339617 6.865942 8.569699 6.883060 4.849199 46 H 4.546121 5.144393 6.109932 4.615849 3.708374 47 H 8.285436 8.716957 10.374167 8.627449 6.868297 48 H 7.026927 7.458915 8.474983 6.967839 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619850 6.751354 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438140 4.091322 6.838668 4.145968 4.710828 22 C 6.647818 7.242808 1.373360 8.010557 8.523329 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880109 7.709289 1.467750 9.231653 9.085136 25 C 4.601332 4.081832 7.278774 5.196784 4.729741 26 C 9.105955 9.076189 2.508231 10.472753 10.449033 27 C 8.052234 7.459989 2.478453 9.349487 8.834831 28 C 10.292115 10.056602 3.777495 11.648711 11.439536 29 C 9.368423 8.618613 3.758438 10.645434 9.979155 30 C 10.413038 9.855471 4.267171 11.730560 11.230191 31 C 11.752579 11.064297 5.695749 13.053187 12.426114 32 H 2.755115 3.855749 4.315420 3.988777 4.828917 33 H 4.123288 4.468835 3.610868 5.446874 5.718829 34 H 2.909498 4.161984 4.710948 4.189727 5.156943 35 H 4.552296 3.809448 4.074756 5.574060 4.968751 36 H 3.364300 2.985236 5.339775 4.150914 3.836320 37 H 4.554214 4.615819 4.323920 5.523067 5.571902 38 H 3.982405 2.867089 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346037 4.591594 7.107804 3.979079 5.090554 43 H 7.566529 8.278669 2.219612 8.921003 9.547904 44 H 5.482121 4.606834 7.994561 5.956905 5.141085 45 H 9.245344 9.484003 2.740934 10.617538 10.833427 46 H 7.273119 6.486979 2.665757 8.524227 7.850023 47 H 11.233639 11.093886 4.655401 12.600036 12.476175 48 H 9.695576 8.687909 4.628097 10.914058 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711851 8.834452 0.000000 24 C 7.857970 2.536434 9.744890 0.000000 25 C 2.089669 7.649406 5.229553 7.998868 0.000000 26 C 8.954572 3.030226 11.058679 1.403573 9.168605 27 C 7.979869 3.768088 9.669161 1.403586 7.765898 28 C 10.001093 4.411828 12.147706 2.425106 10.003220 29 C 9.135388 4.951216 10.891642 2.425923 8.729914 30 C 10.085468 5.212709 12.075198 2.799659 9.806391 31 C 11.320563 6.617611 13.334543 4.228263 10.891918 32 H 4.797420 4.233920 4.856197 5.688926 5.924341 33 H 3.247620 3.774726 6.101611 4.628449 3.889821 34 H 2.645932 4.495242 5.140690 5.978581 4.132535 35 H 6.304367 4.871093 5.720380 4.863587 6.451909 36 H 5.961840 5.803235 4.323595 6.375071 6.415180 37 H 6.875977 4.698008 5.949081 5.370850 7.496777 38 H 3.671568 5.579655 5.076560 5.535328 3.129968 39 H 4.555880 7.206180 3.375134 7.309501 4.105542 40 H 4.635717 8.529865 2.164046 9.964696 5.930755 41 H 5.521426 9.389660 2.146654 9.745890 5.205944 42 H 1.080770 6.920723 4.803130 8.245196 3.149570 43 H 7.583071 1.081193 9.807266 2.945892 8.443048 44 H 3.134987 8.478664 5.778034 8.577886 1.081206 45 H 9.134318 2.739031 11.322260 2.164496 9.572877 46 H 7.321323 4.028632 8.747735 2.148060 6.998072 47 H 10.884324 5.077075 13.148076 3.409861 10.945906 48 H 9.437185 5.892751 11.026530 3.411013 8.802670 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386171 33 H 5.729728 4.906820 6.823022 6.145873 7.004514 34 H 7.021986 6.424213 8.241452 7.736922 8.559474 35 H 6.187004 4.660385 7.124840 5.840973 6.979127 36 H 7.660837 6.339971 8.715107 7.573933 8.679933 37 H 6.510589 5.574440 7.607189 6.818720 7.744310 38 H 6.873963 5.161496 7.720615 6.237219 7.446367 39 H 8.703652 6.880744 9.574874 7.945431 9.240758 40 H 11.149295 10.189573 12.374650 11.513557 12.544639 41 H 11.132857 9.363528 12.047622 10.425975 11.728988 42 H 9.277122 8.527613 10.405639 9.741129 10.619173 43 H 2.927945 4.311010 4.259808 5.312155 5.292817 44 H 9.750287 8.194545 10.476601 9.040018 10.153768 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319216 3.301864 0.000000 34 H 9.922319 2.578391 1.778530 0.000000 35 H 8.218445 3.061681 4.287981 4.726968 0.000000 36 H 9.954853 2.501472 4.742708 4.520642 1.775697 37 H 9.050265 2.484131 4.905699 4.855744 1.774315 38 H 8.611367 4.033207 2.565755 3.473827 3.486038 39 H 10.380497 4.308764 4.507651 4.621860 3.489769 40 H 13.894253 4.521067 6.126065 4.663046 6.454468 41 H 12.859134 5.806985 6.570256 6.160507 5.525865 42 H 11.902128 4.726163 3.641577 2.544433 6.711298 43 H 6.626894 5.172554 4.590388 5.260763 5.933798 44 H 11.144925 6.857483 4.779710 5.184143 7.047402 45 H 4.583157 6.842919 5.942478 7.045521 6.646694 46 H 4.597876 5.562337 4.407863 5.911597 3.817237 47 H 2.673530 8.957460 7.718442 9.087718 8.140900 48 H 2.673378 8.041146 6.632001 8.262847 6.066112 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131083 4.670173 2.395802 0.000000 40 H 4.963703 6.182550 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195771 7.015663 4.496992 5.225828 4.232023 43 H 6.849301 5.675192 6.556655 8.260937 9.374997 44 H 7.091290 8.242618 3.648784 4.462429 6.722093 45 H 7.969826 6.712252 7.409259 9.222951 11.206608 46 H 5.513214 4.975116 4.239885 5.852981 9.414998 47 H 9.700043 8.515754 8.756408 10.637366 13.289675 48 H 7.821441 7.238470 6.321594 7.909404 11.838719 41 42 43 44 45 41 H 0.000000 42 H 5.990819 0.000000 43 H 10.432557 7.585280 0.000000 44 H 5.411245 4.166685 9.274834 0.000000 45 H 11.589521 9.336320 2.281879 10.236915 0.000000 46 H 8.334112 7.931747 4.777186 7.398221 4.298749 47 H 13.104846 11.244279 4.716769 11.428436 2.459643 48 H 10.351436 10.132102 6.331954 8.992371 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051745313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509096358 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001186 -0.000001701 -0.000001387 2 9 0.000000758 -0.000001135 0.000000876 3 9 -0.000000746 0.000000881 0.000002565 4 8 -0.000000563 0.000000754 0.000000500 5 7 0.000000329 -0.000000603 0.000002349 6 7 0.000000203 -0.000000122 -0.000001349 7 7 -0.000000167 0.000000120 0.000002641 8 7 0.000000357 -0.000000367 0.000003883 9 7 -0.000000831 0.000001152 -0.000003235 10 6 -0.000000044 -0.000000011 0.000000600 11 6 0.000000111 -0.000000137 -0.000000572 12 6 0.000000477 -0.000000627 0.000001147 13 6 -0.000000292 0.000000257 0.000001032 14 6 -0.000000377 0.000000503 -0.000001260 15 6 0.000000500 -0.000000618 -0.000001036 16 6 0.000000324 -0.000000345 0.000001374 17 6 -0.000000745 0.000001087 0.000001524 18 6 0.000000320 -0.000000749 -0.000001795 19 6 0.000000165 -0.000000151 0.000001890 20 6 -0.000000917 0.000001337 0.000001891 21 6 0.000000724 -0.000000918 0.000002978 22 6 0.000001147 -0.000001535 -0.000001846 23 6 -0.000000484 0.000000723 0.000002031 24 6 0.000000249 -0.000000312 -0.000002083 25 6 -0.000000371 0.000000297 0.000003646 26 6 0.000000663 -0.000000774 -0.000002687 27 6 -0.000000384 0.000000582 -0.000001923 28 6 0.000000266 -0.000000443 -0.000002901 29 6 -0.000000680 0.000000922 -0.000002149 30 6 -0.000000350 0.000000444 -0.000002687 31 6 -0.000000414 0.000000869 -0.000003084 32 1 0.000000515 -0.000000706 -0.000000574 33 1 0.000000546 -0.000000775 0.000000871 34 1 0.000000904 -0.000001324 0.000001049 35 1 -0.000000714 0.000001052 -0.000001281 36 1 -0.000000571 0.000000829 -0.000000875 37 1 -0.000000227 0.000000344 -0.000002024 38 1 -0.000000552 0.000000796 0.000001256 39 1 -0.000001123 0.000001574 0.000001298 40 1 0.000000407 -0.000000640 0.000001926 41 1 -0.000001422 0.000001971 0.000002183 42 1 0.000000993 -0.000001444 0.000002991 43 1 0.000001477 -0.000002066 -0.000002156 44 1 -0.000000524 0.000000707 0.000004101 45 1 0.000001014 -0.000001430 -0.000002952 46 1 -0.000000614 0.000000898 -0.000001374 47 1 0.000000565 -0.000000756 -0.000003464 48 1 -0.000001088 0.000001589 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 Search for a local minimum. Step number 125 out of a maximum of 270 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 125 DE= 4.55D-12 DEPred=-4.03D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.58121277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12614 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D13 1.94645 0.00000 0.00000 0.00002 0.00002 1.94647 D14 -2.25699 0.00000 0.00000 0.00002 0.00002 -2.25697 D15 -0.18901 0.00000 0.00000 0.00002 0.00002 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00001 -0.00001 -2.99360 D19 0.15651 -0.00000 0.00000 -0.00001 -0.00001 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00001 0.00001 -0.93555 D31 1.22203 0.00000 0.00000 0.00001 0.00001 1.22205 D32 -3.01103 0.00000 0.00000 0.00001 0.00001 -3.01102 D33 -3.00616 0.00000 0.00000 0.00001 0.00001 -3.00615 D34 -0.84856 0.00000 0.00000 0.00001 0.00001 -0.84855 D35 1.20155 0.00000 0.00000 0.00001 0.00001 1.20156 D36 1.16988 0.00000 0.00000 0.00001 0.00001 1.16989 D37 -2.95572 0.00000 0.00000 0.00001 0.00001 -2.95570 D38 -0.90560 0.00000 0.00000 0.00001 0.00001 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00000 -0.00000 -0.84423 D41 -2.95443 0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 -0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96673 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 -3.05634 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17548 D54 1.11581 -0.00000 0.00000 0.00001 0.00001 1.11581 D55 -0.98269 -0.00000 0.00000 0.00001 0.00001 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00001 0.00001 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03896 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00001 0.00001 -3.12169 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06300 D62 -1.02941 0.00000 0.00000 0.00001 0.00001 -1.02941 D63 1.87955 0.00000 0.00000 0.00003 0.00003 1.87958 D64 -1.25062 0.00000 0.00000 0.00003 0.00003 -1.25059 D65 -2.23749 0.00000 0.00000 0.00003 0.00003 -2.23746 D66 0.91553 0.00000 0.00000 0.00003 0.00003 0.91556 D67 -0.15486 0.00000 0.00000 0.00003 0.00003 -0.15483 D68 2.99816 0.00000 0.00000 0.00003 0.00003 2.99819 D69 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D90 0.17655 0.00000 0.00000 0.00002 0.00002 0.17657 D91 0.18916 0.00000 0.00000 0.00003 0.00003 0.18919 D92 -2.95035 0.00000 0.00000 0.00003 0.00003 -2.95032 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.082456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634628 2.626965 2 9 0 -3.562397 -1.014990 1.752425 3 9 0 -6.953972 -0.905599 -1.479305 4 8 0 -0.769888 0.274405 -1.204649 5 7 0 -2.137331 1.986083 0.763333 6 7 0 1.555952 -1.069001 0.257762 7 7 0 -1.854309 2.696409 -0.350236 8 7 0 -3.725067 3.486017 0.631373 9 7 0 8.612463 0.930605 -1.744874 10 6 0 -1.497532 -0.216585 -0.102439 11 6 0 -0.873336 -1.583198 0.304555 12 6 0 -1.380399 0.793580 1.067035 13 6 0 -2.971693 -0.418616 -0.466270 14 6 0 -0.802356 -2.536719 -0.889500 15 6 0 0.488935 -1.406948 0.914053 16 6 0 -3.934270 -0.801754 0.468437 17 6 0 -3.417890 -0.209613 -1.772298 18 6 0 2.655408 -0.964876 1.078216 19 6 0 -5.274559 -0.972004 0.160040 20 6 0 -4.752584 -0.369367 -2.133827 21 6 0 -3.259320 2.458876 1.324977 22 6 0 2.411233 -1.234827 2.402460 23 6 0 -5.660635 -0.748160 -1.155013 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835225 3.584361 -0.383867 26 6 0 5.139121 -0.645845 1.221782 27 6 0 3.981902 -0.108042 -0.832015 28 6 0 6.341857 -0.258885 0.652615 29 6 0 5.179289 0.280079 -1.412961 30 6 0 6.366923 0.207658 -0.670661 31 6 0 7.604535 0.605938 -1.262774 32 1 0 -1.531699 -2.009329 1.068486 33 1 0 -0.329669 1.063306 1.196384 34 1 0 -1.763204 0.383644 2.000254 35 1 0 -0.133373 -2.135636 -1.652289 36 1 0 -1.793945 -2.674873 -1.328523 37 1 0 -0.424962 -3.511930 -0.571093 38 1 0 -0.984557 1.224233 -1.279165 39 1 0 -2.686345 0.080422 -2.518311 40 1 0 -5.988810 -1.266197 0.920326 41 1 0 -5.089226 -0.205173 -3.151706 42 1 0 -3.685164 2.035987 2.223801 43 1 0 3.094479 -1.210538 3.240054 44 1 0 -2.900049 4.327747 -1.166287 45 1 0 5.136994 -1.019470 2.240742 46 1 0 3.056233 -0.054320 -1.394938 47 1 0 7.263707 -0.320147 1.221973 48 1 0 5.202741 0.640966 -2.436276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546396 4.266724 6.301645 0.000000 5 N 4.998379 3.466346 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686939 3.058255 4.819698 7 N 5.870449 4.594914 6.344748 2.787847 1.350815 8 N 7.094323 4.641367 5.845261 4.734819 2.188177 9 N 9.345411 12.815758 15.676609 9.420773 11.088878 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593849 2.915785 6.358912 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112573 6.391463 2.828921 4.996974 15 C 1.749285 4.155693 7.834308 2.983369 4.293326 16 C 5.234479 1.353656 3.594869 3.737733 3.329863 17 C 6.232853 3.618451 3.615815 2.751075 3.590311 18 C 2.536819 6.254451 9.944074 4.298831 5.637167 19 C 6.553962 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883539 3.513163 5.730108 4.167516 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078320 5.079523 6.601690 25 C 7.016892 5.123139 6.190622 3.986866 2.087490 26 C 4.703081 8.725495 12.393798 6.453745 7.751386 27 C 4.966722 8.026103 10.984007 4.781698 6.661494 28 C 6.077429 9.993774 13.481186 7.369583 8.772045 29 C 6.285473 9.386903 12.191237 5.952826 7.821741 30 C 6.759673 10.293571 13.391769 7.157072 8.805763 31 C 8.184271 11.679863 14.638366 8.381185 10.045590 32 H 2.797563 2.362248 6.091838 3.311034 4.052558 33 H 3.242725 3.883172 7.410619 2.565369 2.075257 34 H 3.292186 2.292312 6.380717 3.357084 2.058581 35 H 4.400361 4.960457 6.932783 2.532555 5.180699 36 H 4.822493 3.921081 5.457008 3.124464 5.120379 37 H 3.893413 4.634322 7.088426 3.854440 5.911095 38 H 5.145716 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834338 40 H 6.972097 2.577397 2.611474 5.841756 5.043398 41 H 8.346444 5.199761 2.600923 4.762111 5.370550 42 H 5.779754 3.089616 5.749002 4.832833 2.128672 43 H 2.449533 6.823875 11.105705 6.074025 6.612441 44 H 7.958829 6.123922 6.627230 4.579152 3.128668 45 H 4.435731 8.713086 12.650817 6.959604 8.008239 46 H 4.892907 7.391552 10.046691 3.844929 5.982850 47 H 6.781244 10.861340 14.483855 8.413123 9.690643 48 H 7.109330 9.854697 12.292002 6.109302 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984049 2.255387 0.000000 9 N 7.602850 10.705905 12.821518 0.000000 10 C 3.190631 2.945205 4.382882 10.306583 0.000000 11 C 2.483552 4.439155 5.825471 10.024957 1.556565 12 C 3.570195 2.419505 3.596733 10.381854 1.549781 13 C 4.631069 3.311403 4.125355 11.732344 1.531777 14 C 3.005332 5.364983 6.865030 10.069400 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295962 12.857695 2.570217 17 C 5.440478 3.593329 4.419239 12.084298 2.544848 18 C 1.375787 5.981892 7.792341 6.859242 4.381871 19 C 6.831899 5.041403 4.743104 14.145600 3.860762 20 C 6.782832 4.580412 4.854494 13.433752 3.839953 21 C 6.063969 2.199276 1.324018 12.357137 3.507065 22 C 2.314894 6.420810 7.942122 7.768187 4.752871 23 C 7.360571 5.196233 4.986568 14.383585 4.326882 24 C 2.448881 6.707889 8.676381 5.391769 5.483907 25 C 6.430233 1.323550 1.353589 11.829806 4.039284 26 C 3.734634 7.908854 9.797688 4.832220 6.781076 27 C 2.827771 6.492951 8.628796 4.832618 5.528857 28 C 4.870018 8.770211 10.740935 3.509772 7.875780 29 C 4.211877 7.512625 9.682195 3.509990 6.822323 30 C 5.063325 8.595650 10.690706 2.592111 7.896360 31 C 6.457771 9.729981 11.842404 1.163507 9.212522 32 H 3.327925 4.925528 5.933023 10.929879 2.141533 33 H 2.997217 2.717275 4.209215 9.414369 2.165402 34 H 4.020355 3.298785 3.917583 11.044438 2.202765 35 H 2.764024 5.292034 7.051125 9.268228 2.818816 36 H 4.039423 5.459978 6.747369 11.021168 2.763027 37 H 3.252526 6.374581 7.829935 10.138488 3.497047 38 H 3.751701 1.945939 4.034379 9.612799 1.929712 39 H 5.198542 3.498032 4.753687 11.357116 2.708861 40 H 7.576365 5.866061 5.271771 15.004213 4.724331 41 H 7.518581 5.170309 5.458709 13.820472 4.711520 42 H 6.401216 3.227051 2.154067 12.969344 3.907839 43 H 3.358744 7.255682 8.681535 7.738357 5.766001 44 H 7.142042 2.102564 2.149592 12.017208 4.873375 45 H 4.093717 8.330620 10.071027 5.636206 7.081811 46 H 2.451905 5.724626 7.913656 5.653691 4.736419 47 H 5.836861 9.731889 11.644262 3.490804 8.861382 48 H 4.845709 7.640574 9.859541 3.491150 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560170 3.635873 1.395881 3.610509 4.890131 18 C 3.665093 4.402275 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449835 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674405 6.151396 21 C 4.803389 2.523904 3.401655 5.991373 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183851 6.521675 24 C 4.924325 5.525288 6.981923 5.317983 3.577938 25 C 5.570152 3.465558 4.006150 6.469608 6.135780 26 C 6.153826 6.678326 8.287729 6.582861 4.722098 27 C 5.200117 5.759651 6.970129 5.365715 4.115425 28 C 7.343974 7.804656 9.381877 7.655483 5.970183 29 C 6.561703 7.031612 8.235467 6.632378 5.500953 30 C 7.521939 7.961400 9.361823 7.679716 6.298334 31 C 8.895119 9.283979 10.655550 8.982842 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617628 34 H 2.745128 1.088800 2.861435 4.219293 3.075416 35 H 2.163787 4.186897 3.522905 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881855 2.131041 3.612736 4.906710 40 H 5.162144 5.049916 3.426957 5.638174 6.479277 41 H 5.623026 5.705320 3.426524 5.378749 7.006464 42 H 4.968740 2.862451 3.710876 6.238018 5.567077 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798241 7.183162 6.978521 45 H 6.339612 6.865941 8.569699 6.883047 4.849195 46 H 4.546126 5.144312 6.109912 4.615894 3.708377 47 H 8.285435 8.716935 10.374164 8.627449 6.868296 48 H 7.026932 7.458834 8.474964 6.967882 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751356 0.000000 19 C 1.385809 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438157 4.091343 6.838638 4.145987 4.710851 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709290 1.467750 9.231644 9.085138 25 C 4.601339 4.081847 7.278756 5.196792 4.729756 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052216 7.459985 2.478454 9.349474 8.834831 28 C 10.292104 10.056604 3.777494 11.648703 11.439540 29 C 9.368404 8.618609 3.758438 10.645421 9.979155 30 C 10.413022 9.855470 4.267171 11.730548 11.230193 31 C 11.752562 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315419 3.988773 4.828911 33 H 4.123288 4.468837 3.610840 5.446873 5.718831 34 H 2.909495 4.161982 4.710922 4.189724 5.156941 35 H 4.552312 3.809465 4.074756 5.574080 4.968772 36 H 3.364318 2.985237 5.339778 4.150934 3.836328 37 H 4.554220 4.615822 4.323932 5.523076 5.571907 38 H 3.982404 2.867090 4.857859 5.029800 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346062 4.591619 7.107770 3.979108 5.090583 43 H 7.566523 8.278676 2.219612 8.920996 9.547908 44 H 5.482127 4.606847 7.994545 5.956912 5.141099 45 H 9.245339 9.484007 2.740933 10.617533 10.833431 46 H 7.273098 6.486971 2.665758 8.524212 7.850021 47 H 11.233630 11.093890 4.655401 12.600029 12.476180 48 H 9.695554 8.687902 4.628098 10.914043 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711873 8.834451 0.000000 24 C 7.857921 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229564 7.998828 0.000000 26 C 8.954538 3.030226 11.058678 1.403574 9.168584 27 C 7.979785 3.768086 9.669157 1.403586 7.765815 28 C 10.001044 4.411827 12.147704 2.425106 10.003182 29 C 9.135293 4.951214 10.891637 2.425923 8.729819 30 C 10.085391 5.212707 12.075195 2.799659 9.806319 31 C 11.320476 6.617609 13.334539 4.228263 10.891835 32 H 4.797429 4.233918 4.856192 5.688927 5.924346 33 H 3.247616 3.774729 6.101612 4.628404 3.889822 34 H 2.645931 4.495236 5.140687 5.978544 4.132535 35 H 6.304380 4.871085 5.720402 4.863596 6.451919 36 H 5.961859 5.803231 4.323612 6.375080 6.415188 37 H 6.875987 4.698002 5.949089 5.370875 7.496783 38 H 3.671572 5.579672 5.076559 5.535315 3.129973 39 H 4.555898 7.206190 3.375134 7.309505 4.105558 40 H 4.635734 8.529855 2.164046 9.964685 5.930761 41 H 5.521449 9.389667 2.146654 9.745897 5.205960 42 H 1.080770 6.920708 4.803160 8.245144 3.149570 43 H 7.583066 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778044 8.577849 1.081206 45 H 9.134309 2.739033 11.322259 2.164496 9.572883 46 H 7.321223 4.028629 8.747729 2.148060 6.997967 47 H 10.884286 5.077075 13.148075 3.409861 10.945881 48 H 9.437070 5.892748 11.026524 3.411013 8.802548 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729704 4.906740 6.822985 6.145791 7.004451 34 H 7.021962 6.424153 8.241418 7.736858 8.559423 35 H 6.186999 4.660416 7.124842 5.841005 6.979145 36 H 7.660837 6.339996 8.715112 7.573960 8.679950 37 H 6.510597 5.574494 7.607207 6.818776 7.744349 38 H 6.873963 5.161455 7.720606 6.237173 7.446339 39 H 8.703659 6.880743 9.574880 7.945430 9.240760 40 H 11.149285 10.189559 12.374638 11.513541 12.544625 41 H 11.132865 9.363533 12.047630 10.425982 11.728996 42 H 9.277083 8.527530 10.405585 9.741036 10.619094 43 H 2.927945 4.311005 4.259806 5.312149 5.292812 44 H 9.750269 8.194462 10.476566 9.039921 10.153697 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319149 3.301866 0.000000 34 H 9.922263 2.578393 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726965 0.000000 36 H 9.954872 2.501474 4.742704 4.520645 1.775697 37 H 9.050309 2.484129 4.905694 4.855740 1.774315 38 H 8.611334 4.033207 2.565759 3.473827 3.486038 39 H 10.380499 4.308756 4.507654 4.621858 3.489781 40 H 13.894238 4.521065 6.126064 4.663043 6.454488 41 H 12.859142 5.806978 6.570259 6.160505 5.525886 42 H 11.902040 4.726177 3.641571 2.544433 6.711314 43 H 6.626889 5.172553 4.590397 5.260761 5.933790 44 H 11.144841 6.857487 4.779712 5.184144 7.047412 45 H 4.583158 6.842914 5.942478 7.045515 6.646675 46 H 4.597876 5.562342 4.407763 5.911524 3.817289 47 H 2.673531 8.957459 7.718417 9.087693 8.140896 48 H 2.673378 8.041151 6.631904 8.262772 6.066158 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131073 4.670172 2.395802 0.000000 40 H 4.963726 6.182560 6.006875 4.954178 0.000000 41 H 4.503586 6.272923 4.732643 2.501318 4.303077 42 H 6.195798 7.015678 4.496999 5.225850 4.232050 43 H 6.849296 5.675184 6.556675 8.260949 9.374986 44 H 7.091295 8.242624 3.648787 4.462445 6.722098 45 H 7.969813 6.712237 7.409274 9.222959 11.206600 46 H 5.513251 4.975189 4.239822 5.852976 9.414982 47 H 9.700043 8.515762 8.756407 10.637373 13.289665 48 H 7.821478 7.238542 6.321532 7.909400 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990848 0.000000 43 H 10.432563 7.585265 0.000000 44 H 5.411261 4.166685 9.274848 0.000000 45 H 11.589527 9.336304 2.281885 10.236925 0.000000 46 H 8.334116 7.931652 4.777181 7.398114 4.298750 47 H 13.104855 11.244234 4.716769 11.428414 2.459644 48 H 10.351443 10.131992 6.331948 8.992243 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055149122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512500876 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3030 876. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001348 -0.000001707 -0.000001208 2 9 0.000000972 -0.000001183 0.000001211 3 9 -0.000000476 0.000000934 0.000002597 4 8 -0.000000558 0.000000862 0.000000735 5 7 0.000000214 -0.000000173 0.000001955 6 7 0.000000037 -0.000000372 -0.000001367 7 7 -0.000000142 0.000000319 0.000002484 8 7 -0.000000102 -0.000000674 0.000004072 9 7 -0.000000717 0.000001113 -0.000003265 10 6 -0.000000092 0.000000257 0.000000412 11 6 0.000000268 -0.000000507 -0.000000626 12 6 0.000000369 -0.000000893 0.000001089 13 6 0.000000003 0.000000254 0.000001446 14 6 -0.000000393 0.000000743 -0.000001137 15 6 0.000000227 -0.000000467 -0.000001370 16 6 0.000000131 -0.000000264 0.000000954 17 6 -0.000000842 0.000001145 0.000001283 18 6 0.000001019 -0.000000467 -0.000001658 19 6 -0.000000140 -0.000000126 0.000001487 20 6 -0.000000979 0.000001304 0.000001968 21 6 0.000000410 -0.000000744 0.000003384 22 6 0.000000976 -0.000001514 -0.000001991 23 6 -0.000000567 0.000000574 0.000002371 24 6 0.000000120 -0.000000344 -0.000002223 25 6 0.000000548 -0.000000066 0.000003470 26 6 0.000000146 -0.000000768 -0.000002773 27 6 -0.000000351 0.000000349 -0.000001369 28 6 0.000000441 -0.000000338 -0.000003085 29 6 -0.000000727 0.000000956 -0.000002255 30 6 -0.000000334 0.000000352 -0.000002573 31 6 -0.000000430 0.000000962 -0.000003110 32 1 0.000000448 -0.000000737 -0.000000552 33 1 0.000000551 -0.000000819 0.000000794 34 1 0.000000950 -0.000001236 0.000001158 35 1 -0.000000749 0.000001010 -0.000001278 36 1 -0.000000600 0.000000811 -0.000000902 37 1 -0.000000211 0.000000317 -0.000002049 38 1 -0.000000581 0.000000756 0.000001235 39 1 -0.000001150 0.000001608 0.000001238 40 1 0.000000495 -0.000000622 0.000001884 41 1 -0.000001367 0.000001977 0.000002229 42 1 0.000001005 -0.000001542 0.000003041 43 1 0.000001427 -0.000002100 -0.000002134 44 1 -0.000000598 0.000000737 0.000004130 45 1 0.000001074 -0.000001391 -0.000002950 46 1 -0.000000628 0.000000900 -0.000001411 47 1 0.000000592 -0.000000740 -0.000003462 48 1 -0.000001036 0.000001555 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004130 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000092 Search for a local minimum. Step number 126 out of a maximum of 270 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 126 DE= 2.96D-11 DEPred=-1.08D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.65322083D-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: 0.31486 0.68514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002783 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 -0.00000 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2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 -0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 -0.00000 0.00000 -0.00000 -2.85269 D6 -0.76816 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.771057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634594 2.626970 2 9 0 -3.562402 -1.015005 1.752417 3 9 0 -6.953960 -0.905613 -1.479330 4 8 0 -0.769886 0.274431 -1.204631 5 7 0 -2.137353 1.986084 0.763354 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854326 2.696423 -0.350205 8 7 0 -3.725108 3.485997 0.631386 9 7 0 8.612481 0.930547 -1.744897 10 6 0 -1.497533 -0.216573 -0.102429 11 6 0 -0.873331 -1.583185 0.304557 12 6 0 -1.380413 0.793585 1.067053 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802347 -2.536698 -0.889504 15 6 0 0.488939 -1.406932 0.914055 16 6 0 -3.934270 -0.801762 0.468429 17 6 0 -3.417882 -0.209598 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972020 0.160023 20 6 0 -4.752573 -0.369360 -2.133836 21 6 0 -3.259356 2.458858 1.324988 22 6 0 2.411236 -1.234798 2.402463 23 6 0 -5.660626 -0.748168 -1.155030 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835253 3.584361 -0.383842 26 6 0 5.139126 -0.645823 1.221786 27 6 0 3.981915 -0.108077 -0.832030 28 6 0 6.341863 -0.258878 0.652614 29 6 0 5.179305 0.280030 -1.412982 30 6 0 6.366935 0.207629 -0.670674 31 6 0 7.604551 0.605894 -1.262792 32 1 0 -1.531692 -2.009324 1.068486 33 1 0 -0.329686 1.063318 1.196407 34 1 0 -1.763219 0.383641 2.000268 35 1 0 -0.133370 -2.135607 -1.652293 36 1 0 -1.793937 -2.674857 -1.328525 37 1 0 -0.424946 -3.511909 -0.571104 38 1 0 -0.984561 1.224258 -1.279141 39 1 0 -2.686336 0.080448 -2.518306 40 1 0 -5.988809 -1.266224 0.920303 41 1 0 -5.089211 -0.205159 -3.151715 42 1 0 -3.685206 2.035954 2.223803 43 1 0 3.094480 -1.210504 3.240058 44 1 0 -2.900079 4.327752 -1.166257 45 1 0 5.136995 -1.019419 2.240757 46 1 0 3.056249 -0.054372 -1.394959 47 1 0 7.263711 -0.320123 1.221979 48 1 0 5.202761 0.640889 -2.436306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546381 4.266723 6.301646 0.000000 5 N 4.998363 3.466345 6.049070 2.944943 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819719 7 N 5.870429 4.594915 6.344750 2.787848 1.350815 8 N 7.094309 4.641358 5.845241 4.734812 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088932 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751075 3.590308 18 C 2.536819 6.254461 9.944075 4.298828 5.637184 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883527 3.513155 5.730093 4.167511 1.340834 22 C 1.712618 6.012921 10.143155 5.040678 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079525 6.601719 25 C 7.016874 5.123135 6.190614 3.986862 2.087489 26 C 4.703081 8.725505 12.393799 6.453742 7.751402 27 C 4.966722 8.026120 10.984008 4.781711 6.661547 28 C 6.077430 9.993786 13.481186 7.369583 8.772071 29 C 6.285474 9.386922 12.191238 5.952841 7.821800 30 C 6.759674 10.293587 13.391770 7.157080 8.805809 31 C 8.184273 11.679881 14.638367 8.381196 10.045640 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242705 3.883172 7.410619 2.565366 2.075257 34 H 3.292174 2.292313 6.380719 3.357084 2.058581 35 H 4.400370 4.960449 6.932766 2.532555 5.180698 36 H 4.822500 3.921069 5.456996 3.124473 5.120377 37 H 3.893429 4.634319 7.088419 3.854441 5.911095 38 H 5.145698 4.566171 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331555 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779745 3.089602 5.748980 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074012 6.612436 44 H 7.958810 6.123919 6.627223 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959596 8.008240 46 H 4.892908 7.391572 10.046692 3.844951 5.982916 47 H 6.781244 10.861351 14.483855 8.413121 9.690662 48 H 7.109331 9.854718 12.292003 6.109323 8.119400 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984069 2.255388 0.000000 9 N 7.602850 10.705958 12.821589 0.000000 10 C 3.190639 2.945206 4.382875 10.306599 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381896 1.549781 13 C 4.631073 3.311404 4.125341 11.732355 1.531776 14 C 3.005325 5.364984 6.865019 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295949 12.857709 2.570216 17 C 5.440479 3.593329 4.419220 12.084301 2.544848 18 C 1.375787 5.981902 7.792360 6.859242 4.381875 19 C 6.831902 5.041406 4.743088 14.145610 3.860762 20 C 6.782831 4.580414 4.854473 13.433752 3.839953 21 C 6.063990 2.199277 1.324018 12.357202 3.507059 22 C 2.314894 6.420802 7.942124 7.768189 4.752867 23 C 7.360572 5.196236 4.986548 14.383589 4.326882 24 C 2.448881 6.707913 8.676415 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829870 4.039280 26 C 3.734635 7.908864 9.797711 4.832220 6.781080 27 C 2.827769 6.493003 8.628856 4.832619 5.528874 28 C 4.870019 8.770232 10.740971 3.509772 7.875787 29 C 4.211875 7.512684 9.682264 3.509991 6.822341 30 C 5.063325 8.595693 10.690762 2.592111 7.896374 31 C 6.457771 9.730029 11.842469 1.163507 9.212537 32 H 3.327924 4.925528 5.933016 10.929877 2.141533 33 H 2.997244 2.717272 4.209217 9.414417 2.165401 34 H 4.020376 3.298785 3.917583 11.044479 2.202767 35 H 2.764019 5.292034 7.051113 9.268214 2.818814 36 H 4.039418 5.459981 6.747354 11.021154 2.763029 37 H 3.252511 6.374583 7.829926 10.138456 3.497047 38 H 3.751710 1.945940 4.034374 9.612825 1.929712 39 H 5.198542 3.498031 4.753669 11.357116 2.708862 40 H 7.576369 5.866064 5.271756 15.004224 4.724331 41 H 7.518579 5.170311 5.458687 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969411 3.907831 43 H 3.358744 7.255670 8.681536 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017274 4.873372 45 H 4.093720 8.330614 10.071033 5.636205 7.081811 46 H 2.451902 5.724695 7.913728 5.653692 4.736442 47 H 5.836862 9.731902 11.644290 3.490803 8.861387 48 H 4.845707 7.640649 9.859626 3.491151 7.146759 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803384 2.523904 3.401642 5.991364 5.400270 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153828 6.678340 8.287732 6.582861 4.722099 27 C 5.200115 5.759694 6.970140 5.365694 4.115424 28 C 7.343975 7.804678 9.381882 7.655478 5.970184 29 C 6.561701 7.031658 8.235478 6.632356 5.500952 30 C 7.521938 7.961435 9.361832 7.679703 6.298334 31 C 8.895119 9.284018 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186899 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881854 2.131041 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710860 6.238005 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339615 6.865943 8.569699 6.883056 4.849198 46 H 4.546122 5.144367 6.109926 4.615864 3.708375 47 H 8.285436 8.716951 10.374166 8.627448 6.868297 48 H 7.026929 7.458889 8.474977 6.967853 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786106 7.982954 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091329 6.838659 4.145973 4.710835 22 C 6.647816 7.242810 1.373360 8.010555 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709290 1.467750 9.231650 9.085137 25 C 4.601334 4.081837 7.278769 5.196786 4.729746 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052228 7.459988 2.478453 9.349483 8.834832 28 C 10.292112 10.056603 3.777494 11.648709 11.439538 29 C 9.368417 8.618612 3.758438 10.645430 9.979155 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053184 12.426115 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610860 5.446873 5.718829 34 H 2.909497 4.161983 4.710940 4.189726 5.156943 35 H 4.552301 3.809453 4.074756 5.574066 4.968757 36 H 3.364306 2.985236 5.339776 4.150920 3.836322 37 H 4.554216 4.615820 4.323924 5.523070 5.571903 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591601 7.107793 3.979087 5.090562 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482122 4.606838 7.994556 5.956907 5.141090 45 H 9.245343 9.484005 2.740934 10.617537 10.833429 46 H 7.273113 6.486976 2.665757 8.524222 7.850023 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695569 8.687907 4.628098 10.914054 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857955 2.536434 9.744890 0.000000 25 C 2.089669 7.649408 5.229557 7.998856 0.000000 26 C 8.954562 3.030226 11.058679 1.403573 9.168599 27 C 7.979843 3.768087 9.669160 1.403586 7.765871 28 C 10.001079 4.411828 12.147705 2.425106 10.003209 29 C 9.135358 4.951215 10.891641 2.425923 8.729884 30 C 10.085444 5.212708 12.075197 2.799659 9.806369 31 C 11.320537 6.617610 13.334542 4.228263 10.891893 32 H 4.797423 4.233919 4.856195 5.688926 5.924343 33 H 3.247619 3.774727 6.101612 4.628435 3.889821 34 H 2.645932 4.495240 5.140689 5.978569 4.132535 35 H 6.304371 4.871091 5.720386 4.863590 6.451912 36 H 5.961846 5.803234 4.323600 6.375074 6.415183 37 H 6.875980 4.698006 5.949083 5.370858 7.496779 38 H 3.671569 5.579660 5.076560 5.535324 3.129969 39 H 4.555885 7.206183 3.375134 7.309502 4.105547 40 H 4.635722 8.529861 2.164046 9.964693 5.930757 41 H 5.521433 9.389662 2.146654 9.745893 5.205949 42 H 1.080770 6.920718 4.803138 8.245180 3.149570 43 H 7.583069 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778037 8.577875 1.081206 45 H 9.134317 2.739032 11.322260 2.164496 9.572880 46 H 7.321291 4.028631 8.747733 2.148060 6.998038 47 H 10.884314 5.077075 13.148076 3.409861 10.945900 48 H 9.437148 5.892750 11.026529 3.411013 8.802631 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729722 4.906794 6.823012 6.145847 7.004494 34 H 7.021979 6.424194 8.241442 7.736902 8.559458 35 H 6.187002 4.660395 7.124841 5.840983 6.979133 36 H 7.660837 6.339979 8.715108 7.573942 8.679938 37 H 6.510591 5.574458 7.607194 6.818738 7.744322 38 H 6.873964 5.161483 7.720613 6.237204 7.446359 39 H 8.703655 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189569 12.374646 11.513552 12.544635 41 H 11.132860 9.363530 12.047625 10.425978 11.728991 42 H 9.277111 8.527586 10.405624 9.741100 10.619148 43 H 2.927945 4.311008 4.259807 5.312153 5.292816 44 H 9.750282 8.194518 10.476591 9.039987 10.153746 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319196 3.301865 0.000000 34 H 9.922301 2.578392 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726967 0.000000 36 H 9.954859 2.501473 4.742707 4.520643 1.775697 37 H 9.050279 2.484130 4.905698 4.855743 1.774315 38 H 8.611357 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621859 3.489772 40 H 13.894249 4.521066 6.126064 4.663045 6.454474 41 H 12.859137 5.806982 6.570257 6.160506 5.525871 42 H 11.902101 4.726167 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590391 5.260762 5.933796 44 H 11.144899 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942479 7.045520 6.646688 46 H 4.597876 5.562338 4.407830 5.911573 3.817254 47 H 2.673531 8.957460 7.718435 9.087710 8.140898 48 H 2.673378 8.041148 6.631970 8.262823 6.066127 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131079 4.670172 2.395803 0.000000 40 H 4.963710 6.182553 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303077 42 H 6.195779 7.015667 4.496994 5.225835 4.232031 43 H 6.849300 5.675190 6.556661 8.260941 9.374993 44 H 7.091292 8.242620 3.648785 4.462434 6.722095 45 H 7.969822 6.712246 7.409265 9.222954 11.206605 46 H 5.513226 4.975140 4.239865 5.852979 9.414993 47 H 9.700043 8.515755 8.756409 10.637369 13.289672 48 H 7.821453 7.238494 6.321574 7.909404 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411251 4.166685 9.274838 0.000000 45 H 11.589523 9.336317 2.281882 10.236920 0.000000 46 H 8.334113 7.931716 4.777184 7.398186 4.298749 47 H 13.104850 11.244267 4.716769 11.428431 2.459644 48 H 10.351439 10.132067 6.331952 8.992330 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052904006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510255246 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3312 2990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1443 408. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001190 -0.000001707 -0.000001349 2 9 0.000000791 -0.000001141 0.000000904 3 9 -0.000000687 0.000000892 0.000002580 4 8 -0.000000542 0.000000771 0.000000569 5 7 0.000000438 -0.000000572 0.000002226 6 7 0.000000072 -0.000000183 -0.000001296 7 7 -0.000000201 0.000000142 0.000002624 8 7 0.000000327 -0.000000383 0.000003838 9 7 -0.000000804 0.000001154 -0.000003243 10 6 -0.000000041 0.000000062 0.000000541 11 6 0.000000186 -0.000000219 -0.000000538 12 6 0.000000453 -0.000000684 0.000001144 13 6 -0.000000219 0.000000269 0.000001077 14 6 -0.000000376 0.000000559 -0.000001236 15 6 0.000000490 -0.000000576 -0.000001181 16 6 0.000000339 -0.000000344 0.000001418 17 6 -0.000000798 0.000001094 0.000001431 18 6 0.000000450 -0.000000697 -0.000001793 19 6 0.000000066 -0.000000154 0.000001820 20 6 -0.000000905 0.000001336 0.000001917 21 6 0.000000595 -0.000000841 0.000003046 22 6 0.000001138 -0.000001532 -0.000001878 23 6 -0.000000516 0.000000708 0.000002028 24 6 0.000000207 -0.000000320 -0.000002100 25 6 -0.000000269 0.000000242 0.000003680 26 6 0.000000615 -0.000000766 -0.000002709 27 6 -0.000000361 0.000000551 -0.000001852 28 6 0.000000311 -0.000000407 -0.000002987 29 6 -0.000000654 0.000000936 -0.000002149 30 6 -0.000000336 0.000000426 -0.000002648 31 6 -0.000000485 0.000000858 -0.000003057 32 1 0.000000493 -0.000000708 -0.000000574 33 1 0.000000545 -0.000000788 0.000000854 34 1 0.000000911 -0.000001304 0.000001075 35 1 -0.000000723 0.000001041 -0.000001282 36 1 -0.000000580 0.000000825 -0.000000881 37 1 -0.000000227 0.000000344 -0.000002029 38 1 -0.000000571 0.000000777 0.000001254 39 1 -0.000001133 0.000001577 0.000001294 40 1 0.000000413 -0.000000638 0.000001928 41 1 -0.000001410 0.000001969 0.000002204 42 1 0.000000992 -0.000001482 0.000003036 43 1 0.000001478 -0.000002076 -0.000002130 44 1 -0.000000533 0.000000697 0.000004117 45 1 0.000001023 -0.000001433 -0.000002943 46 1 -0.000000622 0.000000901 -0.000001378 47 1 0.000000555 -0.000000761 -0.000003470 48 1 -0.000001084 0.000001586 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000025 Search for a local minimum. Step number 127 out of a maximum of 270 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 127 DE= -3.59D-11 DEPred=-2.77D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.16693701D-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: 0.71732 0.28268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.344875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634602 2.626969 2 9 0 -3.562400 -1.015000 1.752420 3 9 0 -6.953963 -0.905610 -1.479324 4 8 0 -0.769886 0.274424 -1.204635 5 7 0 -2.137347 1.986084 0.763348 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350214 8 7 0 -3.725098 3.486001 0.631380 9 7 0 8.612476 0.930563 -1.744891 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380410 0.793584 1.067048 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536704 -0.889503 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801759 0.468431 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274557 -0.972015 0.160028 20 6 0 -4.752575 -0.369362 -2.133833 21 6 0 -3.259347 2.458862 1.324983 22 6 0 2.411235 -1.234805 2.402463 23 6 0 -5.660628 -0.748166 -1.155026 24 6 0 3.942455 -0.572230 0.492002 25 6 0 -2.835245 3.584360 -0.383850 26 6 0 5.139125 -0.645832 1.221784 27 6 0 3.981911 -0.108065 -0.832024 28 6 0 6.341862 -0.258883 0.652613 29 6 0 5.179300 0.280047 -1.412975 30 6 0 6.366932 0.207637 -0.670671 31 6 0 7.604546 0.605907 -1.262788 32 1 0 -1.531694 -2.009325 1.068486 33 1 0 -0.329682 1.063315 1.196401 34 1 0 -1.763215 0.383643 2.000265 35 1 0 -0.133372 -2.135615 -1.652292 36 1 0 -1.793940 -2.674861 -1.328523 37 1 0 -0.424950 -3.511915 -0.571100 38 1 0 -0.984559 1.224251 -1.279147 39 1 0 -2.686338 0.080440 -2.518307 40 1 0 -5.988809 -1.266216 0.920309 41 1 0 -5.089214 -0.205164 -3.151713 42 1 0 -3.685196 2.035962 2.223801 43 1 0 3.094480 -1.210512 3.240058 44 1 0 -2.900070 4.327750 -1.166266 45 1 0 5.136995 -1.019439 2.240750 46 1 0 3.056244 -0.054352 -1.394951 47 1 0 7.263711 -0.320135 1.221975 48 1 0 5.202754 0.640916 -2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998367 3.466345 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686939 3.058257 4.819714 7 N 5.870434 4.594914 6.344750 2.787847 1.350815 8 N 7.094313 4.641359 5.845245 4.734813 2.188177 9 N 9.345412 12.815772 15.676609 9.420781 11.088918 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593838 2.915784 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112568 6.391455 2.828923 4.996973 15 C 1.749285 4.155697 7.834307 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254459 9.944074 4.298828 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513156 5.730095 4.167512 1.340834 22 C 1.712618 6.012919 10.143154 5.040681 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078320 5.079524 6.601711 25 C 7.016878 5.123136 6.190616 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751400 27 C 4.966722 8.026115 10.984007 4.781706 6.661531 28 C 6.077430 9.993783 13.481186 7.369583 8.772065 29 C 6.285473 9.386916 12.191237 5.952836 7.821782 30 C 6.759674 10.293583 13.391769 7.157077 8.805796 31 C 8.184272 11.679877 14.638366 8.381193 10.045626 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242711 3.883172 7.410619 2.565366 2.075257 34 H 3.292178 2.292313 6.380719 3.357084 2.058581 35 H 4.400368 4.960451 6.932770 2.532555 5.180698 36 H 4.822498 3.921072 5.456998 3.124471 5.120378 37 H 3.893425 4.634320 7.088420 3.854440 5.911095 38 H 5.145702 4.566171 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762112 5.370548 42 H 5.779748 3.089604 5.748984 4.832827 2.128672 43 H 2.449532 6.823880 11.105707 6.074015 6.612437 44 H 7.958815 6.123920 6.627225 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959599 8.008242 46 H 4.892907 7.391566 10.046691 3.844943 5.982895 47 H 6.781244 10.861349 14.483855 8.413122 9.690659 48 H 7.109331 9.854711 12.292002 6.109316 8.119378 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705943 12.821570 0.000000 10 C 3.190637 2.945205 4.382876 10.306594 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381885 1.549781 13 C 4.631071 3.311404 4.125343 11.732352 1.531776 14 C 3.005327 5.364984 6.865021 10.069388 2.546714 15 C 1.297479 4.891499 6.463656 8.861476 2.529085 16 C 5.500763 4.151340 4.295951 12.857705 2.570216 17 C 5.440478 3.593330 4.419224 12.084300 2.544849 18 C 1.375787 5.981899 7.792355 6.859242 4.381874 19 C 6.831901 5.041406 4.743090 14.145607 3.860762 20 C 6.782831 4.580414 4.854477 13.433751 3.839953 21 C 6.063985 2.199276 1.324018 12.357185 3.507060 22 C 2.314894 6.420804 7.942124 7.768188 4.752868 23 C 7.360571 5.196236 4.986551 14.383587 4.326882 24 C 2.448881 6.707906 8.676406 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829852 4.039280 26 C 3.734635 7.908862 9.797708 4.832220 6.781079 27 C 2.827769 6.492986 8.628838 4.832619 5.528869 28 C 4.870018 8.770227 10.740963 3.509772 7.875785 29 C 4.211876 7.512665 9.682243 3.509991 6.822335 30 C 5.063325 8.595680 10.690747 2.592111 7.896370 31 C 6.457771 9.730015 11.842451 1.163507 9.212532 32 H 3.327924 4.925528 5.933017 10.929878 2.141533 33 H 2.997238 2.717273 4.209217 9.414404 2.165401 34 H 4.020371 3.298785 3.917583 11.044468 2.202766 35 H 2.764020 5.292034 7.051115 9.268218 2.818814 36 H 4.039419 5.459981 6.747356 11.021159 2.763028 37 H 3.252515 6.374582 7.829927 10.138465 3.497047 38 H 3.751707 1.945939 4.034375 9.612817 1.929712 39 H 5.198542 3.498032 4.753672 11.357116 2.708862 40 H 7.576368 5.866063 5.271759 15.004221 4.724331 41 H 7.518579 5.170311 5.458691 13.820468 4.711520 42 H 6.401232 3.227051 2.154068 12.969394 3.907832 43 H 3.358744 7.255673 8.681536 7.738359 5.765997 44 H 7.142053 2.102564 2.149592 12.017255 4.873372 45 H 4.093719 8.330618 10.071036 5.636205 7.081811 46 H 2.451903 5.724672 7.913704 5.653692 4.736434 47 H 5.836862 9.731900 11.644286 3.490803 8.861386 48 H 4.845708 7.640624 9.859599 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560170 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402287 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740005 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991366 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521675 24 C 4.924325 5.525306 6.981926 5.317977 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153827 6.678338 8.287731 6.582860 4.722098 27 C 5.200115 5.759681 6.970136 5.365701 4.115425 28 C 7.343975 7.804673 9.381881 7.655479 5.970184 29 C 6.561701 7.031645 8.235474 6.632363 5.500952 30 C 7.521938 7.961426 9.361829 7.679707 6.298334 31 C 8.895119 9.284007 10.655556 8.982831 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075422 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623025 5.705319 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710862 6.238007 5.567080 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978520 45 H 6.339614 6.865945 8.569699 6.883052 4.849197 46 H 4.546124 5.144349 6.109921 4.615874 3.708376 47 H 8.285435 8.716948 10.374166 8.627448 6.868296 48 H 7.026930 7.458872 8.474973 6.967863 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091331 6.838654 4.145975 4.710838 22 C 6.647815 7.242811 1.373360 8.010554 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085137 25 C 4.601335 4.081839 7.278765 5.196787 4.729748 26 C 9.105951 9.076190 2.508231 10.472750 10.449035 27 C 8.052225 7.459986 2.478453 9.349480 8.834831 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368412 8.618610 3.758438 10.645427 9.979154 30 C 10.413030 9.855470 4.267171 11.730554 11.230192 31 C 11.752571 11.064295 5.695749 13.053181 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468836 3.610855 5.446873 5.718830 34 H 2.909497 4.161983 4.710935 4.189726 5.156943 35 H 4.552303 3.809455 4.074757 5.574069 4.968759 36 H 3.364308 2.985235 5.339776 4.150923 3.836323 37 H 4.554217 4.615820 4.323926 5.523071 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346046 4.591604 7.107788 3.979090 5.090566 43 H 7.566526 8.278672 2.219612 8.921000 9.547906 44 H 5.482123 4.606841 7.994553 5.956908 5.141092 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273108 6.486974 2.665757 8.524219 7.850021 47 H 11.233635 11.093888 4.655401 12.600033 12.476177 48 H 9.695564 8.687904 4.628098 10.914050 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857947 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229559 7.998848 0.000000 26 C 8.954558 3.030226 11.058678 1.403573 9.168597 27 C 7.979826 3.768086 9.669158 1.403586 7.765854 28 C 10.001072 4.411828 12.147705 2.425106 10.003203 29 C 9.135339 4.951214 10.891639 2.425923 8.729864 30 C 10.085430 5.212708 12.075196 2.799659 9.806354 31 C 11.320521 6.617610 13.334541 4.228263 10.891876 32 H 4.797424 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628427 3.889821 34 H 2.645932 4.495239 5.140689 5.978562 4.132535 35 H 6.304372 4.871090 5.720389 4.863592 6.451913 36 H 5.961848 5.803233 4.323602 6.375076 6.415183 37 H 6.875981 4.698005 5.949084 5.370862 7.496779 38 H 3.671569 5.579663 5.076560 5.535321 3.129970 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635723 8.529860 2.164046 9.964690 5.930758 41 H 5.521436 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920717 4.803142 8.245171 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478668 5.778039 8.577867 1.081206 45 H 9.134319 2.739033 11.322260 2.164496 9.572884 46 H 7.321269 4.028630 8.747731 2.148060 6.998014 47 H 10.884309 5.077075 13.148075 3.409861 10.945897 48 H 9.437124 5.892749 11.026526 3.411013 8.802604 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729719 4.906778 6.823006 6.145830 7.004482 34 H 7.021976 6.424182 8.241436 7.736889 8.559448 35 H 6.187001 4.660402 7.124841 5.840991 6.979137 36 H 7.660836 6.339985 8.715109 7.573948 8.679942 37 H 6.510591 5.574469 7.607197 6.818750 7.744330 38 H 6.873964 5.161474 7.720611 6.237194 7.446353 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149290 10.189565 12.374644 11.513549 12.544632 41 H 11.132860 9.363530 12.047626 10.425978 11.728992 42 H 9.277106 8.527570 10.405616 9.741082 10.619134 43 H 2.927946 4.311006 4.259807 5.312151 5.292815 44 H 9.750280 8.194500 10.476585 9.039966 10.153732 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319183 3.301866 0.000000 34 H 9.922291 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520644 1.775697 37 H 9.050288 2.484130 4.905697 4.855743 1.774315 38 H 8.611350 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308760 4.507652 4.621859 3.489773 40 H 13.894246 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806981 6.570257 6.160506 5.525873 42 H 11.902086 4.726169 3.641575 2.544433 6.711304 43 H 6.626892 5.172554 4.590392 5.260761 5.933795 44 H 11.144882 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842916 5.942481 7.045521 6.646683 46 H 4.597876 5.562340 4.407809 5.911558 3.817266 47 H 2.673531 8.957459 7.718432 9.087707 8.140897 48 H 2.673378 8.041149 6.631950 8.262807 6.066137 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670171 2.395803 0.000000 40 H 4.963714 6.182555 6.006876 4.954179 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303077 42 H 6.195782 7.015669 4.496995 5.225837 4.232033 43 H 6.849299 5.675189 6.556664 8.260943 9.374991 44 H 7.091292 8.242620 3.648785 4.462437 6.722095 45 H 7.969818 6.712241 7.409268 9.222955 11.206604 46 H 5.513235 4.975156 4.239850 5.852977 9.414989 47 H 9.700042 8.515755 8.756409 10.637370 13.289671 48 H 7.821462 7.238509 6.321560 7.909402 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411253 4.166685 9.274840 0.000000 45 H 11.589524 9.336318 2.281884 10.236924 0.000000 46 H 8.334113 7.931696 4.777183 7.398162 4.298749 47 H 13.104851 11.244261 4.716770 11.428428 2.459644 48 H 10.351439 10.132044 6.331950 8.992302 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054222350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511573643 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3335 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2532 2066. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001221 -0.000001694 -0.000001336 2 9 0.000000811 -0.000001150 0.000000951 3 9 -0.000000657 0.000000894 0.000002579 4 8 -0.000000532 0.000000773 0.000000591 5 7 0.000000383 -0.000000494 0.000002220 6 7 0.000000094 -0.000000194 -0.000001354 7 7 -0.000000180 0.000000185 0.000002614 8 7 0.000000264 -0.000000456 0.000003901 9 7 -0.000000746 0.000001159 -0.000003272 10 6 -0.000000064 0.000000067 0.000000528 11 6 0.000000173 -0.000000245 -0.000000574 12 6 0.000000457 -0.000000713 0.000001151 13 6 -0.000000210 0.000000261 0.000001129 14 6 -0.000000382 0.000000567 -0.000001228 15 6 0.000000434 -0.000000582 -0.000001147 16 6 0.000000267 -0.000000337 0.000001298 17 6 -0.000000782 0.000001102 0.000001443 18 6 0.000000523 -0.000000683 -0.000001757 19 6 0.000000082 -0.000000148 0.000001777 20 6 -0.000000937 0.000001330 0.000001927 21 6 0.000000571 -0.000000863 0.000003096 22 6 0.000001095 -0.000001533 -0.000001870 23 6 -0.000000516 0.000000686 0.000002108 24 6 0.000000202 -0.000000315 -0.000002123 25 6 -0.000000154 0.000000215 0.000003617 26 6 0.000000596 -0.000000758 -0.000002701 27 6 -0.000000336 0.000000543 -0.000001846 28 6 0.000000335 -0.000000352 -0.000003107 29 6 -0.000000547 0.000000921 -0.000002098 30 6 -0.000000247 0.000000450 -0.000002707 31 6 -0.000000731 0.000000788 -0.000002936 32 1 0.000000498 -0.000000708 -0.000000574 33 1 0.000000548 -0.000000785 0.000000851 34 1 0.000000915 -0.000001296 0.000001079 35 1 -0.000000723 0.000001040 -0.000001284 36 1 -0.000000576 0.000000825 -0.000000879 37 1 -0.000000225 0.000000345 -0.000002032 38 1 -0.000000574 0.000000791 0.000001244 39 1 -0.000001132 0.000001586 0.000001286 40 1 0.000000429 -0.000000639 0.000001915 41 1 -0.000001409 0.000001976 0.000002193 42 1 0.000001004 -0.000001474 0.000003003 43 1 0.000001470 -0.000002076 -0.000002134 44 1 -0.000000541 0.000000711 0.000004115 45 1 0.000001023 -0.000001417 -0.000002929 46 1 -0.000000630 0.000000891 -0.000001386 47 1 0.000000535 -0.000000755 -0.000003455 48 1 -0.000001097 0.000001560 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004115 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000017 Search for a local minimum. Step number 128 out of a maximum of 270 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 128 DE= 3.00D-11 DEPred=-3.34D-12 R=-8.97D+00 Trust test=-8.97D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.53649157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00000 -0.00000 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D10 -1.01196 -0.00000 0.00000 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0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00000 -0.00000 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00000 -0.00000 1.22204 D32 -3.01103 -0.00000 0.00000 -0.00000 -0.00000 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00000 -0.00000 -3.00616 D34 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00000 -0.00000 1.20155 D36 1.16988 -0.00000 0.00000 -0.00000 -0.00000 1.16988 D37 -2.95571 -0.00000 0.00000 -0.00000 -0.00000 -2.95571 D38 -0.90559 -0.00000 0.00000 -0.00000 -0.00000 -0.90560 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17548 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 -0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87956 -0.00000 0.00000 -0.00001 -0.00001 1.87955 D64 -1.25061 -0.00000 0.00000 -0.00001 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-3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D89 -2.96711 -0.00000 0.00000 -0.00001 -0.00001 -2.96712 D90 0.17656 -0.00000 0.00000 -0.00001 -0.00001 0.17655 D91 0.18918 -0.00000 0.00000 -0.00001 -0.00001 0.18917 D92 -2.95033 -0.00000 0.00000 -0.00001 -0.00001 -2.95035 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.001529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634585 2.626972 2 9 0 -3.562403 -1.015010 1.752415 3 9 0 -6.953957 -0.905617 -1.479338 4 8 0 -0.769885 0.274439 -1.204625 5 7 0 -2.137359 1.986084 0.763361 6 7 0 1.555960 -1.068995 0.257762 7 7 0 -1.854330 2.696426 -0.350196 8 7 0 -3.725120 3.485990 0.631388 9 7 0 8.612485 0.930532 -1.744904 10 6 0 -1.497534 -0.216569 -0.102426 11 6 0 -0.873330 -1.583182 0.304558 12 6 0 -1.380417 0.793586 1.067058 13 6 0 -2.971690 -0.418607 -0.466270 14 6 0 -0.802346 -2.536692 -0.889506 15 6 0 0.488941 -1.406929 0.914056 16 6 0 -3.934270 -0.801764 0.468426 17 6 0 -3.417880 -0.209594 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972024 0.160018 20 6 0 -4.752569 -0.369357 -2.133838 21 6 0 -3.259366 2.458852 1.324990 22 6 0 2.411237 -1.234791 2.402464 23 6 0 -5.660624 -0.748169 -1.155035 24 6 0 3.942458 -0.572230 0.492000 25 6 0 -2.835260 3.584360 -0.383835 26 6 0 5.139126 -0.645816 1.221788 27 6 0 3.981919 -0.108089 -0.832035 28 6 0 6.341865 -0.258874 0.652614 29 6 0 5.179309 0.280015 -1.412988 30 6 0 6.366938 0.207621 -0.670679 31 6 0 7.604554 0.605883 -1.262798 32 1 0 -1.531691 -2.009323 1.068486 33 1 0 -0.329691 1.063321 1.196415 34 1 0 -1.763223 0.383640 2.000273 35 1 0 -0.133370 -2.135598 -1.652294 36 1 0 -1.793936 -2.674852 -1.328525 37 1 0 -0.424942 -3.511903 -0.571108 38 1 0 -0.984561 1.224265 -1.279134 39 1 0 -2.686333 0.080456 -2.518304 40 1 0 -5.988808 -1.266232 0.920296 41 1 0 -5.089206 -0.205154 -3.151718 42 1 0 -3.685218 2.035944 2.223803 43 1 0 3.094480 -1.210495 3.240059 44 1 0 -2.900085 4.327754 -1.166248 45 1 0 5.136995 -1.019402 2.240761 46 1 0 3.056253 -0.054389 -1.394966 47 1 0 7.263711 -0.320113 1.221980 48 1 0 5.202766 0.640865 -2.436315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546376 4.266722 6.301646 0.000000 5 N 4.998358 3.466345 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819725 7 N 5.870423 4.594915 6.344751 2.787847 1.350815 8 N 7.094305 4.641355 5.845234 4.734809 2.188177 9 N 9.345413 12.815782 15.676609 9.420787 11.088946 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593830 2.915783 6.358912 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834307 2.983361 4.293331 16 C 5.234480 1.353656 3.594869 3.737732 3.329861 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254464 9.944075 4.298826 5.637188 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558639 21 C 5.883524 3.513152 5.730088 4.167509 1.340835 22 C 1.712617 6.012923 10.143155 5.040674 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078321 5.079524 6.601726 25 C 7.016868 5.123134 6.190612 3.986860 2.087489 26 C 4.703081 8.725508 12.393798 6.453740 7.751406 27 C 4.966722 8.026125 10.984008 4.781714 6.661562 28 C 6.077430 9.993789 13.481186 7.369582 8.772077 29 C 6.285474 9.386927 12.191237 5.952844 7.821815 30 C 6.759674 10.293592 13.391769 7.157081 8.805820 31 C 8.184273 11.679886 14.638366 8.381197 10.045653 32 H 2.797567 2.362247 6.091842 3.311034 4.052557 33 H 3.242699 3.883172 7.410618 2.565365 2.075257 34 H 3.292171 2.292314 6.380720 3.357084 2.058581 35 H 4.400373 4.960447 6.932761 2.532556 5.180698 36 H 4.822502 3.921065 5.456991 3.124476 5.120377 37 H 3.893434 4.634317 7.088416 3.854441 5.911095 38 H 5.145693 4.566170 6.341149 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331556 3.834334 40 H 6.972103 2.577397 2.611474 5.841756 5.043397 41 H 8.346440 5.199761 2.600923 4.762112 5.370546 42 H 5.779743 3.089597 5.748973 4.832824 2.128672 43 H 2.449532 6.823884 11.105708 6.074007 6.612434 44 H 7.958804 6.123919 6.627222 4.579147 3.128667 45 H 4.435731 8.713095 12.650818 6.959593 8.008238 46 H 4.892908 7.391577 10.046692 3.844957 5.982935 47 H 6.781244 10.861353 14.483854 8.413119 9.690666 48 H 7.109331 9.854723 12.292002 6.109328 8.119420 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984074 2.255388 0.000000 9 N 7.602849 10.705970 12.821607 0.000000 10 C 3.190641 2.945206 4.382872 10.306602 0.000000 11 C 2.483552 4.439156 5.825464 10.024956 1.556565 12 C 3.570222 2.419505 3.596732 10.381907 1.549781 13 C 4.631074 3.311405 4.125335 11.732356 1.531776 14 C 3.005323 5.364984 6.865015 10.069379 2.546714 15 C 1.297479 4.891499 6.463657 8.861476 2.529085 16 C 5.500765 4.151341 4.295944 12.857711 2.570216 17 C 5.440478 3.593329 4.419213 12.084300 2.544848 18 C 1.375787 5.981904 7.792365 6.859242 4.381876 19 C 6.831903 5.041407 4.743082 14.145612 3.860761 20 C 6.782831 4.580414 4.854465 13.433751 3.839953 21 C 6.063996 2.199277 1.324018 12.357219 3.507057 22 C 2.314894 6.420799 7.942125 7.768189 4.752866 23 C 7.360571 5.196237 4.986541 14.383589 4.326882 24 C 2.448881 6.707918 8.676424 5.391770 5.483918 25 C 6.430255 1.323549 1.353589 11.829885 4.039278 26 C 3.734636 7.908865 9.797717 4.832220 6.781080 27 C 2.827768 6.493017 8.628873 4.832619 5.528879 28 C 4.870019 8.770235 10.740979 3.509771 7.875788 29 C 4.211875 7.512699 9.682283 3.509991 6.822345 30 C 5.063325 8.595702 10.690777 2.592111 7.896377 31 C 6.457771 9.730041 11.842485 1.163507 9.212540 32 H 3.327924 4.925528 5.933014 10.929877 2.141534 33 H 2.997252 2.717271 4.209218 9.414430 2.165401 34 H 4.020382 3.298785 3.917584 11.044490 2.202767 35 H 2.764018 5.292034 7.051108 9.268210 2.818813 36 H 4.039417 5.459982 6.747348 11.021151 2.763029 37 H 3.252507 6.374583 7.829922 10.138447 3.497048 38 H 3.751712 1.945939 4.034372 9.612830 1.929712 39 H 5.198541 3.498031 4.753662 11.357115 2.708863 40 H 7.576370 5.866065 5.271752 15.004227 4.724330 41 H 7.518577 5.170311 5.458678 13.820464 4.711520 42 H 6.401244 3.227051 2.154068 12.969428 3.907828 43 H 3.358744 7.255665 8.681536 7.738361 5.765994 44 H 7.142061 2.102564 2.149591 12.017288 4.873370 45 H 4.093721 8.330609 10.071033 5.636205 7.081810 46 H 2.451900 5.724714 7.913748 5.653692 4.736448 47 H 5.836863 9.731902 11.644296 3.490802 8.861388 48 H 4.845706 7.640669 9.859649 3.491152 7.146765 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890128 18 C 3.665094 4.402295 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828859 20 C 4.740004 4.792659 2.440234 4.674395 6.151393 21 C 4.803383 2.523904 3.401638 5.991361 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074036 5.063089 2.795242 5.183839 6.521675 24 C 4.924325 5.525319 6.981929 5.317973 3.577938 25 C 5.570148 3.465556 4.006140 6.469600 6.135780 26 C 6.153828 6.678343 8.287732 6.582862 4.722099 27 C 5.200114 5.759707 6.970142 5.365688 4.115424 28 C 7.343975 7.804683 9.381882 7.655477 5.970184 29 C 6.561700 7.031671 8.235480 6.632350 5.500951 30 C 7.521938 7.961445 9.361833 7.679699 6.298334 31 C 8.895118 9.284028 10.655560 8.982822 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617635 34 H 2.745132 1.088800 2.861438 4.219295 3.075426 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442139 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728869 39 H 3.744759 3.881854 2.131042 3.612735 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623025 5.705319 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710854 6.238001 5.567083 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419514 4.448302 4.798233 7.183155 6.978520 45 H 6.339616 6.865942 8.569699 6.883059 4.849199 46 H 4.546121 5.144383 6.109929 4.615854 3.708374 47 H 8.285436 8.716954 10.374166 8.627449 6.868297 48 H 7.026928 7.458904 8.474980 6.967845 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438141 4.091323 6.838665 4.145969 4.710829 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467750 9.231651 9.085136 25 C 4.601332 4.081833 7.278771 5.196785 4.729742 26 C 9.105954 9.076189 2.508231 10.472752 10.449033 27 C 8.052231 7.459988 2.478453 9.349485 8.834831 28 C 10.292113 10.056602 3.777495 11.648710 11.439536 29 C 9.368420 8.618612 3.758438 10.645432 9.979154 30 C 10.413035 9.855470 4.267171 11.730558 11.230191 31 C 11.752577 11.064296 5.695749 13.053185 12.426113 32 H 2.755115 3.855748 4.315420 3.988776 4.828915 33 H 4.123287 4.468834 3.610865 5.446873 5.718829 34 H 2.909498 4.161984 4.710945 4.189727 5.156944 35 H 4.552297 3.809449 4.074757 5.574062 4.968752 36 H 3.364302 2.985235 5.339776 4.150915 3.836320 37 H 4.554214 4.615819 4.323922 5.523068 5.571901 38 H 3.982405 2.867090 4.857859 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346037 4.591594 7.107800 3.979080 5.090555 43 H 7.566527 8.278669 2.219612 8.921002 9.547904 44 H 5.482121 4.606835 7.994558 5.956906 5.141087 45 H 9.245344 9.484003 2.740934 10.617538 10.833427 46 H 7.273116 6.486977 2.665757 8.524224 7.850022 47 H 11.233638 11.093886 4.655402 12.600035 12.476175 48 H 9.695573 8.687907 4.628097 10.914056 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711852 8.834451 0.000000 24 C 7.857965 2.536434 9.744889 0.000000 25 C 2.089669 7.649405 5.229555 7.998862 0.000000 26 C 8.954568 3.030226 11.058678 1.403573 9.168601 27 C 7.979859 3.768087 9.669160 1.403586 7.765886 28 C 10.001088 4.411828 12.147705 2.425106 10.003214 29 C 9.135376 4.951215 10.891641 2.425923 8.729901 30 C 10.085458 5.212709 12.075197 2.799659 9.806380 31 C 11.320552 6.617611 13.334542 4.228263 10.891906 32 H 4.797421 4.233920 4.856196 5.688926 5.924341 33 H 3.247620 3.774726 6.101611 4.628443 3.889821 34 H 2.645932 4.495241 5.140690 5.978576 4.132535 35 H 6.304367 4.871093 5.720381 4.863589 6.451909 36 H 5.961841 5.803235 4.323596 6.375073 6.415180 37 H 6.875977 4.698008 5.949081 5.370853 7.496777 38 H 3.671567 5.579656 5.076560 5.535326 3.129967 39 H 4.555880 7.206181 3.375134 7.309501 4.105543 40 H 4.635718 8.529863 2.164046 9.964694 5.930756 41 H 5.521427 9.389660 2.146654 9.745891 5.205945 42 H 1.080770 6.920722 4.803131 8.245190 3.149571 43 H 7.583070 1.081193 9.807265 2.945892 8.443048 44 H 3.134987 8.478664 5.778035 8.577880 1.081206 45 H 9.134318 2.739032 11.322260 2.164496 9.572877 46 H 7.321311 4.028631 8.747734 2.148060 6.998058 47 H 10.884320 5.077075 13.148075 3.409861 10.945902 48 H 9.437170 5.892750 11.026529 3.411013 8.802653 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810467 6.134049 8.076503 7.512410 8.386172 33 H 5.729725 4.906810 6.823018 6.145863 7.004506 34 H 7.021983 6.424206 8.241447 7.736914 8.559468 35 H 6.187004 4.660389 7.124841 5.840977 6.979130 36 H 7.660838 6.339974 8.715108 7.573936 8.679935 37 H 6.510591 5.574447 7.607192 6.818727 7.744315 38 H 6.873962 5.161490 7.720613 6.237212 7.446363 39 H 8.703652 6.880743 9.574874 7.945430 9.240758 40 H 11.149293 10.189571 12.374648 11.513554 12.544637 41 H 11.132857 9.363528 12.047622 10.425975 11.728988 42 H 9.277119 8.527603 10.405634 9.741118 10.619164 43 H 2.927945 4.311009 4.259808 5.312154 5.292817 44 H 9.750283 8.194533 10.476595 9.040004 10.153758 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319208 3.301865 0.000000 34 H 9.922312 2.578392 1.778530 0.000000 35 H 8.218449 3.061681 4.287979 4.726968 0.000000 36 H 9.954856 2.501472 4.742707 4.520643 1.775697 37 H 9.050271 2.484131 4.905699 4.855744 1.774315 38 H 8.611362 4.033207 2.565755 3.473827 3.486038 39 H 10.380497 4.308763 4.507651 4.621860 3.489769 40 H 13.894251 4.521066 6.126065 4.663046 6.454469 41 H 12.859134 5.806983 6.570256 6.160507 5.525866 42 H 11.902118 4.726164 3.641578 2.544433 6.711298 43 H 6.626894 5.172554 4.590388 5.260762 5.933798 44 H 11.144913 6.857483 4.779710 5.184143 7.047402 45 H 4.583157 6.842919 5.942478 7.045521 6.646692 46 H 4.597876 5.562337 4.407851 5.911588 3.817244 47 H 2.673530 8.957460 7.718439 9.087714 8.140900 48 H 2.673378 8.041147 6.631989 8.262838 6.066118 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131081 4.670172 2.395803 0.000000 40 H 4.963705 6.182551 6.006876 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195772 7.015664 4.496992 5.225829 4.232024 43 H 6.849301 5.675192 6.556656 8.260938 9.374995 44 H 7.091289 8.242617 3.648783 4.462430 6.722094 45 H 7.969825 6.712251 7.409261 9.222952 11.206607 46 H 5.513218 4.975125 4.239877 5.852979 9.414996 47 H 9.700044 8.515755 8.756407 10.637366 13.289674 48 H 7.821446 7.238479 6.321585 7.909403 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990820 0.000000 43 H 10.432556 7.585279 0.000000 44 H 5.411247 4.166686 9.274834 0.000000 45 H 11.589521 9.336320 2.281881 10.236915 0.000000 46 H 8.334111 7.931735 4.777185 7.398206 4.298749 47 H 13.104847 11.244275 4.716770 11.428432 2.459643 48 H 10.351436 10.132088 6.331953 8.992353 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053498633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510849654 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001143 -0.000001689 -0.000001415 2 9 0.000000755 -0.000001160 0.000000969 3 9 -0.000000675 0.000000886 0.000002587 4 8 -0.000000512 0.000000678 0.000000461 5 7 0.000000314 -0.000000595 0.000002401 6 7 0.000000208 -0.000000077 -0.000001372 7 7 -0.000000152 0.000000202 0.000002563 8 7 0.000000407 -0.000000385 0.000003990 9 7 -0.000000850 0.000001150 -0.000003239 10 6 0.000000003 -0.000000041 0.000000640 11 6 0.000000112 -0.000000115 -0.000000627 12 6 0.000000563 -0.000000669 0.000001202 13 6 -0.000000230 0.000000276 0.000000973 14 6 -0.000000371 0.000000489 -0.000001271 15 6 0.000000460 -0.000000658 -0.000000949 16 6 0.000000155 -0.000000359 0.000001344 17 6 -0.000000774 0.000001086 0.000001462 18 6 0.000000371 -0.000000758 -0.000001865 19 6 0.000000161 -0.000000142 0.000001837 20 6 -0.000000981 0.000001322 0.000001947 21 6 0.000000623 -0.000000960 0.000002998 22 6 0.000001131 -0.000001556 -0.000001789 23 6 -0.000000467 0.000000728 0.000002064 24 6 0.000000313 -0.000000281 -0.000002083 25 6 -0.000000386 0.000000286 0.000003585 26 6 0.000000598 -0.000000787 -0.000002689 27 6 -0.000000400 0.000000579 -0.000001931 28 6 0.000000235 -0.000000480 -0.000002805 29 6 -0.000000738 0.000000912 -0.000002142 30 6 -0.000000355 0.000000481 -0.000002754 31 6 -0.000000347 0.000000873 -0.000003095 32 1 0.000000528 -0.000000698 -0.000000566 33 1 0.000000541 -0.000000766 0.000000883 34 1 0.000000895 -0.000001328 0.000001025 35 1 -0.000000717 0.000001054 -0.000001274 36 1 -0.000000560 0.000000833 -0.000000862 37 1 -0.000000236 0.000000363 -0.000002021 38 1 -0.000000580 0.000000835 0.000001273 39 1 -0.000001107 0.000001570 0.000001304 40 1 0.000000425 -0.000000635 0.000001920 41 1 -0.000001423 0.000001975 0.000002164 42 1 0.000001015 -0.000001402 0.000002943 43 1 0.000001496 -0.000002065 -0.000002153 44 1 -0.000000526 0.000000721 0.000004085 45 1 0.000001024 -0.000001439 -0.000002957 46 1 -0.000000597 0.000000908 -0.000001377 47 1 0.000000603 -0.000000771 -0.000003439 48 1 -0.000001097 0.000001608 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004085 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 Search for a local minimum. Step number 129 out of a maximum of 270 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 129 DE= 7.73D-12 DEPred=-2.00D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.13543098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005800 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.286993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634649 2.626962 2 9 0 -3.562393 -1.014976 1.752432 3 9 0 -6.953979 -0.905592 -1.479286 4 8 0 -0.769890 0.274387 -1.204663 5 7 0 -2.137317 1.986083 0.763316 6 7 0 1.555948 -1.069004 0.257763 7 7 0 -1.854298 2.696401 -0.350259 8 7 0 -3.725041 3.486030 0.631361 9 7 0 8.612452 0.930644 -1.744858 10 6 0 -1.497531 -0.216593 -0.102446 11 6 0 -0.873339 -1.583205 0.304555 12 6 0 -1.380389 0.793578 1.067022 13 6 0 -2.971694 -0.418620 -0.466270 14 6 0 -0.802361 -2.536732 -0.889496 15 6 0 0.488932 -1.406957 0.914053 16 6 0 -3.934270 -0.801747 0.468444 17 6 0 -3.417895 -0.209625 -1.772297 18 6 0 2.655404 -0.964884 1.078216 19 6 0 -5.274560 -0.971993 0.160053 20 6 0 -4.752591 -0.369375 -2.133820 21 6 0 -3.259297 2.458889 1.324966 22 6 0 2.411232 -1.234845 2.402459 23 6 0 -5.660640 -0.748156 -1.155000 24 6 0 3.942444 -0.572230 0.492007 25 6 0 -2.835207 3.584360 -0.383887 26 6 0 5.139120 -0.645870 1.221777 27 6 0 3.981892 -0.108008 -0.832000 28 6 0 6.341854 -0.258901 0.652613 29 6 0 5.179278 0.280123 -1.412943 30 6 0 6.366915 0.207677 -0.670651 31 6 0 7.604526 0.605968 -1.262760 32 1 0 -1.531704 -2.009332 1.068487 33 1 0 -0.329657 1.063300 1.196366 34 1 0 -1.763192 0.383649 2.000244 35 1 0 -0.133375 -2.135656 -1.652286 36 1 0 -1.793951 -2.674884 -1.328520 37 1 0 -0.424973 -3.511944 -0.571083 38 1 0 -0.984555 1.224216 -1.279183 39 1 0 -2.686351 0.080401 -2.518315 40 1 0 -5.988810 -1.266177 0.920344 41 1 0 -5.089236 -0.205187 -3.151699 42 1 0 -3.685137 2.036009 2.223797 43 1 0 3.094478 -1.210559 3.240052 44 1 0 -2.900032 4.327742 -1.166312 45 1 0 5.136996 -1.019523 2.240726 46 1 0 3.056220 -0.054268 -1.394918 47 1 0 7.263707 -0.320181 1.221965 48 1 0 5.202726 0.641036 -2.436249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686024 0.000000 4 O 4.546406 4.266725 6.301645 0.000000 5 N 4.998390 3.466345 6.049073 2.944945 0.000000 6 N 2.562184 5.332389 8.686939 3.058254 4.819684 7 N 5.870463 4.594912 6.344746 2.787847 1.350815 8 N 7.094333 4.641369 5.845272 4.734822 2.188177 9 N 9.345410 12.815745 15.676609 9.420766 11.088842 10 C 3.816035 2.888190 5.669501 1.409044 2.451664 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593860 2.915785 6.358913 2.408904 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826777 14 C 3.952690 4.112579 6.391469 2.828918 4.996975 15 C 1.749285 4.155691 7.834307 2.983372 4.293324 16 C 5.234479 1.353656 3.594869 3.737733 3.329863 17 C 6.232855 3.618451 3.615815 2.751074 3.590314 18 C 2.536819 6.254445 9.944073 4.298834 5.637157 19 C 6.553960 2.338597 2.347826 4.869083 4.353899 20 C 7.393724 4.115377 2.358401 4.140008 4.558645 21 C 5.883547 3.513166 5.730117 4.167519 1.340834 22 C 1.712618 6.012909 10.143152 5.040699 5.809515 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622813 11.078320 5.079522 6.601671 25 C 7.016904 5.123139 6.190626 3.986868 2.087490 26 C 4.703081 8.725489 12.393798 6.453749 7.751380 27 C 4.966721 8.026090 10.984006 4.781687 6.661453 28 C 6.077429 9.993766 13.481186 7.369584 8.772032 29 C 6.285472 9.386889 12.191236 5.952816 7.821698 30 C 6.759672 10.293559 13.391769 7.157067 8.805733 31 C 8.184271 11.679851 14.638367 8.381179 10.045556 32 H 2.797561 2.362249 6.091835 3.311034 4.052559 33 H 3.242740 3.883172 7.410620 2.565370 2.075258 34 H 3.292193 2.292310 6.380716 3.357084 2.058581 35 H 4.400355 4.960463 6.932793 2.532554 5.180700 36 H 4.822489 3.921090 5.457016 3.124459 5.120380 37 H 3.893403 4.634326 7.088429 3.854439 5.911095 38 H 5.145728 4.566171 6.341147 0.976631 2.465989 39 H 6.426542 4.495174 4.501601 2.331552 3.834341 40 H 6.972094 2.577396 2.611474 5.841756 5.043397 41 H 8.346445 5.199761 2.600923 4.762110 5.370553 42 H 5.779760 3.089621 5.749014 4.832837 2.128672 43 H 2.449534 6.823870 11.105704 6.074035 6.612445 44 H 7.958843 6.123922 6.627233 4.579154 3.128668 45 H 4.435730 8.713083 12.650816 6.959613 8.008248 46 H 4.892906 7.391537 10.046689 3.844910 5.982795 47 H 6.781244 10.861334 14.483855 8.413128 9.690638 48 H 7.109329 9.854681 12.292002 6.109286 8.119272 6 7 8 9 10 6 N 0.000000 7 N 5.116419 0.000000 8 N 6.984036 2.255387 0.000000 9 N 7.602850 10.705870 12.821472 0.000000 10 C 3.190625 2.945205 4.382886 10.306572 0.000000 11 C 2.483552 4.439154 5.825474 10.024958 1.556564 12 C 3.570181 2.419506 3.596733 10.381827 1.549781 13 C 4.631066 3.311403 4.125362 11.732338 1.531777 14 C 3.005337 5.364982 6.865036 10.069412 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500755 4.151337 4.295968 12.857687 2.570217 17 C 5.440478 3.593329 4.419250 12.084297 2.544849 18 C 1.375787 5.981886 7.792329 6.859242 4.381869 19 C 6.831896 5.041401 4.743111 14.145594 3.860762 20 C 6.782833 4.580412 4.854506 13.433753 3.839953 21 C 6.063954 2.199276 1.324018 12.357094 3.507069 22 C 2.314894 6.420817 7.942121 7.768186 4.752874 23 C 7.360570 5.196232 4.986578 14.383583 4.326882 24 C 2.448881 6.707874 8.676360 5.391769 5.483902 25 C 6.430222 1.323550 1.353589 11.829765 4.039286 26 C 3.734633 7.908853 9.797680 4.832220 6.781075 27 C 2.827773 6.492911 8.628751 4.832618 5.528844 28 C 4.870017 8.770203 10.740918 3.509772 7.875777 29 C 4.211878 7.512581 9.682144 3.509990 6.822309 30 C 5.063325 8.595623 10.690669 2.592111 7.896352 31 C 6.457772 9.729949 11.842362 1.163507 9.212512 32 H 3.327925 4.925528 5.933026 10.929880 2.141533 33 H 2.997200 2.717277 4.209214 9.414335 2.165402 34 H 4.020341 3.298786 3.917583 11.044410 2.202765 35 H 2.764027 5.292034 7.051132 9.268240 2.818817 36 H 4.039426 5.459976 6.747377 11.021179 2.763026 37 H 3.252536 6.374581 7.829940 10.138510 3.497047 38 H 3.751696 1.945939 4.034382 9.612783 1.929711 39 H 5.198543 3.498033 4.753698 11.357117 2.708861 40 H 7.576363 5.866059 5.271777 15.004205 4.724332 41 H 7.518583 5.170310 5.458723 13.820477 4.711521 42 H 6.401201 3.227051 2.154067 12.969301 3.907844 43 H 3.358744 7.255691 8.681536 7.738354 5.766004 44 H 7.142032 2.102564 2.149592 12.017166 4.873377 45 H 4.093714 8.330635 10.071035 5.636207 7.081814 46 H 2.451909 5.724568 7.913597 5.653691 4.736400 47 H 5.836860 9.731889 11.644254 3.490804 8.861382 48 H 4.845712 7.640514 9.859474 3.491150 7.146720 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905515 3.061295 0.000000 15 C 1.502776 2.891387 3.854613 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829234 4.486598 17 C 3.560169 3.635874 1.395881 3.610511 4.890132 18 C 3.665093 4.402265 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449835 4.852889 5.828856 20 C 4.740005 4.792661 2.440234 4.674409 6.151396 21 C 4.803391 2.523904 3.401661 5.991378 5.400263 22 C 3.912923 4.502697 6.154000 4.781115 2.437255 23 C 5.074038 5.063090 2.795241 5.183857 6.521675 24 C 4.924326 5.525271 6.981920 5.317989 3.577938 25 C 5.570153 3.465558 4.006153 6.469611 6.135780 26 C 6.153825 6.678320 8.287729 6.582859 4.722096 27 C 5.200119 5.759617 6.970122 5.365732 4.115427 28 C 7.343973 7.804645 9.381876 7.655484 5.970182 29 C 6.561705 7.031578 8.235459 6.632396 5.500954 30 C 7.521939 7.961375 9.361818 7.679726 6.298334 31 C 8.895120 9.283952 10.655544 8.982853 7.708571 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845155 1.092482 3.455547 4.187422 2.617625 34 H 2.745126 1.088800 2.861434 4.219292 3.075410 35 H 2.163787 4.186895 3.522911 1.090987 2.739409 36 H 2.169382 4.235550 2.687244 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225245 2.418017 2.703416 3.785470 3.728877 39 H 3.744755 3.881855 2.131041 3.612735 4.906711 40 H 5.162145 5.049916 3.426957 5.638181 6.479275 41 H 5.623025 5.705321 3.426524 5.378751 7.006466 42 H 4.968743 2.862452 3.710884 6.238025 5.567073 43 H 4.949706 5.363121 7.152793 5.830717 3.498244 44 H 6.419519 4.448303 4.798244 7.183165 6.978522 45 H 6.339608 6.865946 8.569701 6.883036 4.849192 46 H 4.546130 5.144267 6.109901 4.615921 3.708380 47 H 8.285433 8.716930 10.374164 8.627446 6.868294 48 H 7.026935 7.458791 8.474953 6.967907 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619837 6.751357 0.000000 19 C 1.385809 2.786106 7.982945 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438163 4.091352 6.838625 4.145993 4.710861 22 C 6.647810 7.242817 1.373360 8.010548 8.523334 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880092 7.709290 1.467750 9.231640 9.085139 25 C 4.601341 4.081853 7.278748 5.196794 4.729762 26 C 9.105944 9.076194 2.508231 10.472743 10.449039 27 C 8.052207 7.459982 2.478454 9.349468 8.834831 28 C 10.292100 10.056606 3.777494 11.648699 11.439542 29 C 9.368394 8.618606 3.758438 10.645414 9.979155 30 C 10.413015 9.855469 4.267171 11.730543 11.230194 31 C 11.752555 11.064294 5.695749 13.053169 12.426117 32 H 2.755111 3.855739 4.315419 3.988772 4.828907 33 H 4.123288 4.468838 3.610828 5.446873 5.718832 34 H 2.909494 4.161981 4.710910 4.189723 5.156941 35 H 4.552319 3.809471 4.074757 5.574089 4.968780 36 H 3.364326 2.985237 5.339779 4.150943 3.836331 37 H 4.554223 4.615822 4.323937 5.523080 5.571909 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650904 1.083854 3.414734 41 H 3.846462 2.167060 8.857132 3.404415 1.084604 42 H 3.346070 4.591629 7.107755 3.979118 5.090595 43 H 7.566521 8.278679 2.219612 8.920993 9.547910 44 H 5.482128 4.606853 7.994540 5.956913 5.141105 45 H 9.245338 9.484011 2.740932 10.617531 10.833433 46 H 7.273087 6.486966 2.665758 8.524204 7.850019 47 H 11.233628 11.093893 4.655401 12.600027 12.476183 48 H 9.695543 8.687898 4.628098 10.914035 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711881 8.834450 0.000000 24 C 7.857899 2.536433 9.744887 0.000000 25 C 2.089669 7.649417 5.229568 7.998811 0.000000 26 C 8.954529 3.030227 11.058678 1.403574 9.168581 27 C 7.979742 3.768084 9.669154 1.403586 7.765772 28 C 10.001027 4.411827 12.147704 2.425105 10.003171 29 C 9.135245 4.951212 10.891635 2.425922 8.729771 30 C 10.085355 5.212706 12.075193 2.799658 9.806287 31 C 11.320437 6.617607 13.334538 4.228262 10.891797 32 H 4.797432 4.233917 4.856190 5.688927 5.924348 33 H 3.247614 3.774732 6.101613 4.628383 3.889823 34 H 2.645931 4.495233 5.140686 5.978526 4.132535 35 H 6.304384 4.871082 5.720411 4.863600 6.451923 36 H 5.961867 5.803230 4.323619 6.375084 6.415191 37 H 6.875990 4.697999 5.949092 5.370886 7.496786 38 H 3.671574 5.579681 5.076558 5.535310 3.129975 39 H 4.555907 7.206195 3.375134 7.309507 4.105566 40 H 4.635739 8.529850 2.164046 9.964680 5.930762 41 H 5.521459 9.389669 2.146654 9.745900 5.205967 42 H 1.080770 6.920702 4.803172 8.245120 3.149570 43 H 7.583064 1.081193 9.807263 2.945889 8.443065 44 H 3.134987 8.478680 5.778047 8.577833 1.081206 45 H 9.134314 2.739035 11.322259 2.164496 9.572896 46 H 7.321167 4.028628 8.747725 2.148060 6.997907 47 H 10.884276 5.077075 13.148075 3.409861 10.945879 48 H 9.437010 5.892746 11.026521 3.411013 8.802482 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134054 8.076501 7.512415 8.386174 33 H 5.729697 4.906698 6.822971 6.145748 7.004421 34 H 7.021954 6.424121 8.241405 7.736825 8.559398 35 H 6.186995 4.660434 7.124842 5.841024 6.979154 36 H 7.660834 6.340011 8.715112 7.573976 8.679958 37 H 6.510596 5.574524 7.607212 6.818807 7.744368 38 H 6.873967 5.161433 7.720605 6.237150 7.446326 39 H 8.703663 6.880743 9.574884 7.945430 9.240762 40 H 11.149281 10.189551 12.374634 11.513533 12.544618 41 H 11.132869 9.363536 12.047635 10.425986 11.729001 42 H 9.277070 8.527487 10.405565 9.740989 10.619057 43 H 2.927946 4.311002 4.259806 5.312146 5.292810 44 H 9.750269 8.194419 10.476556 9.039872 10.153665 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319117 3.301868 0.000000 34 H 9.922236 2.578394 1.778530 0.000000 35 H 8.218477 3.061680 4.287967 4.726963 0.000000 36 H 9.954882 2.501475 4.742702 4.520646 1.775697 37 H 9.050330 2.484128 4.905692 4.855739 1.774316 38 H 8.611319 4.033207 2.565760 3.473827 3.486037 39 H 10.380501 4.308752 4.507655 4.621857 3.489785 40 H 13.894231 4.521064 6.126064 4.663042 6.454497 41 H 12.859147 5.806974 6.570260 6.160505 5.525895 42 H 11.902000 4.726182 3.641569 2.544433 6.711320 43 H 6.626886 5.172552 4.590402 5.260759 5.933786 44 H 11.144803 6.857488 4.779712 5.184144 7.047416 45 H 4.583158 6.842910 5.942485 7.045518 6.646661 46 H 4.597876 5.562345 4.407706 5.911483 3.817321 47 H 2.673531 8.957457 7.718410 9.087685 8.140890 48 H 2.673378 8.041155 6.631851 8.262731 6.066185 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982528 4.821385 0.000000 39 H 3.131068 4.670170 2.395803 0.000000 40 H 4.963737 6.182565 6.006874 4.954178 0.000000 41 H 4.503587 6.272924 4.732644 2.501318 4.303077 42 H 6.195809 7.015683 4.497001 5.225859 4.232060 43 H 6.849294 5.675180 6.556686 8.260954 9.374981 44 H 7.091297 8.242626 3.648789 4.462452 6.722099 45 H 7.969803 6.712223 7.409286 9.222964 11.206596 46 H 5.513274 4.975232 4.239786 5.852972 9.414974 47 H 9.700039 8.515760 8.756411 10.637379 13.289661 48 H 7.821500 7.238583 6.321499 7.909398 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990861 0.000000 43 H 10.432567 7.585260 0.000000 44 H 5.411268 4.166685 9.274857 0.000000 45 H 11.589531 9.336305 2.281891 10.236941 0.000000 46 H 8.334118 7.931598 4.777177 7.398054 4.298750 47 H 13.104861 11.244221 4.716770 11.428414 2.459645 48 H 10.351446 10.131934 6.331943 8.992175 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057072226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514424218 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001424 -0.000001730 -0.000001118 2 9 0.000001000 -0.000001158 0.000001139 3 9 -0.000000539 0.000000938 0.000002572 4 8 -0.000000565 0.000000956 0.000000837 5 7 0.000000251 -0.000000165 0.000001884 6 7 -0.000000100 -0.000000479 -0.000001325 7 7 -0.000000142 0.000000241 0.000002534 8 7 -0.000000180 -0.000000745 0.000003967 9 7 -0.000000664 0.000001112 -0.000003275 10 6 -0.000000215 0.000000327 0.000000338 11 6 0.000000293 -0.000000586 -0.000000591 12 6 0.000000272 -0.000000926 0.000001048 13 6 -0.000000062 0.000000233 0.000001542 14 6 -0.000000400 0.000000819 -0.000001111 15 6 0.000000302 -0.000000379 -0.000001599 16 6 0.000000385 -0.000000220 0.000000934 17 6 -0.000000799 0.000001147 0.000001361 18 6 0.000001052 -0.000000422 -0.000001557 19 6 -0.000000198 -0.000000142 0.000001524 20 6 -0.000000868 0.000001333 0.000001889 21 6 0.000000439 -0.000000596 0.000003375 22 6 0.000000970 -0.000001497 -0.000002053 23 6 -0.000000635 0.000000542 0.000002368 24 6 0.000000004 -0.000000390 -0.000002236 25 6 0.000000622 -0.000000051 0.000003547 26 6 0.000000230 -0.000000750 -0.000002756 27 6 -0.000000314 0.000000344 -0.000001363 28 6 0.000000523 -0.000000230 -0.000003360 29 6 -0.000000547 0.000000973 -0.000002215 30 6 -0.000000271 0.000000315 -0.000002488 31 6 -0.000000677 0.000000913 -0.000003015 32 1 0.000000416 -0.000000748 -0.000000549 33 1 0.000000559 -0.000000835 0.000000766 34 1 0.000000974 -0.000001199 0.000001179 35 1 -0.000000760 0.000000992 -0.000001276 36 1 -0.000000609 0.000000802 -0.000000914 37 1 -0.000000197 0.000000290 -0.000002056 38 1 -0.000000566 0.000000714 0.000001200 39 1 -0.000001190 0.000001609 0.000001220 40 1 0.000000475 -0.000000626 0.000001895 41 1 -0.000001368 0.000001973 0.000002249 42 1 0.000001000 -0.000001604 0.000003104 43 1 0.000001404 -0.000002110 -0.000002120 44 1 -0.000000603 0.000000716 0.000004155 45 1 0.000001066 -0.000001391 -0.000002932 46 1 -0.000000669 0.000000896 -0.000001407 47 1 0.000000522 -0.000000741 -0.000003484 48 1 -0.000001047 0.000001535 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004155 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000111 Search for a local minimum. Step number 130 out of a maximum of 270 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 130 DE= 9.09D-12 DEPred=-2.29D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.41298471D-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: 0.35686 0.64314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003726 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.416554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634604 2.626969 2 9 0 -3.562400 -1.014996 1.752422 3 9 0 -6.953964 -0.905610 -1.479320 4 8 0 -0.769887 0.274422 -1.204637 5 7 0 -2.137346 1.986085 0.763345 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854320 2.696418 -0.350218 8 7 0 -3.725096 3.486002 0.631377 9 7 0 8.612475 0.930567 -1.744888 10 6 0 -1.497533 -0.216577 -0.102432 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380408 0.793584 1.067046 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802351 -2.536705 -0.889502 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801757 0.468433 17 6 0 -3.417885 -0.209605 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274557 -0.972013 0.160030 20 6 0 -4.752576 -0.369365 -2.133832 21 6 0 -3.259345 2.458864 1.324981 22 6 0 2.411235 -1.234807 2.402463 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835244 3.584359 -0.383854 26 6 0 5.139125 -0.645840 1.221782 27 6 0 3.981909 -0.108056 -0.832021 28 6 0 6.341863 -0.258889 0.652612 29 6 0 5.179298 0.280056 -1.412971 30 6 0 6.366931 0.207639 -0.670669 31 6 0 7.604546 0.605910 -1.262785 32 1 0 -1.531695 -2.009325 1.068487 33 1 0 -0.329680 1.063315 1.196398 34 1 0 -1.763212 0.383645 2.000264 35 1 0 -0.133372 -2.135617 -1.652291 36 1 0 -1.793941 -2.674863 -1.328522 37 1 0 -0.424952 -3.511916 -0.571099 38 1 0 -0.984559 1.224249 -1.279150 39 1 0 -2.686339 0.080436 -2.518308 40 1 0 -5.988809 -1.266213 0.920313 41 1 0 -5.089215 -0.205168 -3.151712 42 1 0 -3.685193 2.035965 2.223799 43 1 0 3.094480 -1.210514 3.240057 44 1 0 -2.900069 4.327749 -1.166271 45 1 0 5.136997 -1.019453 2.240746 46 1 0 3.056241 -0.054338 -1.394946 47 1 0 7.263712 -0.320147 1.221972 48 1 0 5.202752 0.640932 -2.436289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998369 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686939 3.058257 4.819712 7 N 5.870436 4.594913 6.344750 2.787847 1.350815 8 N 7.094315 4.641357 5.845245 4.734813 2.188177 9 N 9.345412 12.815771 15.676610 9.420781 11.088913 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593840 2.915783 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637179 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883532 3.513154 5.730095 4.167512 1.340834 22 C 1.712618 6.012918 10.143154 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079524 6.601709 25 C 7.016880 5.123134 6.190616 3.986862 2.087489 26 C 4.703081 8.725503 12.393799 6.453745 7.751401 27 C 4.966722 8.026113 10.984007 4.781705 6.661524 28 C 6.077430 9.993783 13.481186 7.369584 8.772066 29 C 6.285473 9.386914 12.191237 5.952834 7.821775 30 C 6.759673 10.293581 13.391769 7.157077 8.805793 31 C 8.184272 11.679875 14.638367 8.381192 10.045622 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242714 3.883172 7.410619 2.565366 2.075257 34 H 3.292178 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960452 6.932771 2.532555 5.180698 36 H 4.822498 3.921074 5.456999 3.124470 5.120378 37 H 3.893424 4.634321 7.088420 3.854440 5.911095 38 H 5.145705 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370549 42 H 5.779749 3.089602 5.748984 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612438 44 H 7.958817 6.123918 6.627224 4.579149 3.128667 45 H 4.435731 8.713092 12.650818 6.959601 8.008247 46 H 4.892907 7.391563 10.046691 3.844939 5.982883 47 H 6.781244 10.861349 14.483855 8.413124 9.690662 48 H 7.109330 9.854708 12.292002 6.109313 8.119367 6 7 8 9 10 6 N 0.000000 7 N 5.116442 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705939 12.821566 0.000000 10 C 3.190636 2.945205 4.382876 10.306593 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570209 2.419505 3.596732 10.381881 1.549781 13 C 4.631071 3.311404 4.125343 11.732351 1.531776 14 C 3.005328 5.364984 6.865021 10.069390 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500762 4.151339 4.295950 12.857704 2.570216 17 C 5.440478 3.593330 4.419224 12.084300 2.544849 18 C 1.375787 5.981899 7.792354 6.859242 4.381874 19 C 6.831901 5.041405 4.743089 14.145607 3.860762 20 C 6.782831 4.580415 4.854477 13.433752 3.839953 21 C 6.063983 2.199277 1.324018 12.357180 3.507060 22 C 2.314894 6.420805 7.942125 7.768188 4.752868 23 C 7.360571 5.196236 4.986551 14.383588 4.326882 24 C 2.448881 6.707904 8.676404 5.391770 5.483913 25 C 6.430245 1.323550 1.353589 11.829848 4.039280 26 C 3.734634 7.908865 9.797710 4.832220 6.781080 27 C 2.827770 6.492979 8.628831 4.832619 5.528866 28 C 4.870018 8.770229 10.740964 3.509772 7.875786 29 C 4.211876 7.512658 9.682235 3.509991 6.822333 30 C 5.063325 8.595677 10.690743 2.592111 7.896369 31 C 6.457771 9.730012 11.842447 1.163507 9.212531 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997235 2.717273 4.209217 9.414400 2.165401 34 H 4.020368 3.298785 3.917583 11.044464 2.202766 35 H 2.764021 5.292034 7.051115 9.268220 2.818814 36 H 4.039420 5.459980 6.747356 11.021160 2.763028 37 H 3.252516 6.374582 7.829927 10.138468 3.497047 38 H 3.751707 1.945940 4.034375 9.612816 1.929712 39 H 5.198542 3.498033 4.753674 11.357117 2.708862 40 H 7.576368 5.866063 5.271757 15.004220 4.724331 41 H 7.518579 5.170312 5.458692 13.820469 4.711520 42 H 6.401230 3.227051 2.154068 12.969388 3.907832 43 H 3.358744 7.255674 8.681537 7.738358 5.765997 44 H 7.142053 2.102564 2.149592 12.017251 4.873372 45 H 4.093718 8.330624 10.071042 5.636205 7.081813 46 H 2.451904 5.724660 7.913692 5.653692 4.736430 47 H 5.836861 9.731904 11.644289 3.490803 8.861387 48 H 4.845708 7.640614 9.859587 3.491151 7.146749 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991366 5.400269 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521675 24 C 4.924325 5.525304 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678338 8.287732 6.582859 4.722098 27 C 5.200116 5.759675 6.970135 5.365705 4.115425 28 C 7.343974 7.804673 9.381881 7.655478 5.970184 29 C 6.561702 7.031638 8.235473 6.632367 5.500952 30 C 7.521938 7.961422 9.361829 7.679708 6.298334 31 C 8.895119 9.284004 10.655556 8.982833 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567080 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339613 6.865948 8.569700 6.883048 4.849196 46 H 4.546125 5.144340 6.109919 4.615881 3.708377 47 H 8.285435 8.716950 10.374167 8.627446 6.868296 48 H 7.026931 7.458864 8.474971 6.967868 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091332 6.838653 4.145974 4.710839 22 C 6.647815 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709290 1.467750 9.231648 9.085137 25 C 4.601334 4.081840 7.278765 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472750 10.449036 27 C 8.052223 7.459986 2.478453 9.349479 8.834831 28 C 10.292110 10.056604 3.777494 11.648707 11.439539 29 C 9.368411 8.618610 3.758438 10.645426 9.979154 30 C 10.413029 9.855471 4.267171 11.730553 11.230192 31 C 11.752570 11.064296 5.695749 13.053181 12.426115 32 H 2.755114 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610854 5.446873 5.718830 34 H 2.909497 4.161984 4.710933 4.189726 5.156944 35 H 4.552304 3.809455 4.074757 5.574070 4.968760 36 H 3.364310 2.985235 5.339777 4.150924 3.836322 37 H 4.554218 4.615819 4.323926 5.523072 5.571903 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107786 3.979089 5.090566 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482122 4.606841 7.994553 5.956907 5.141092 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273105 6.486973 2.665758 8.524217 7.850021 47 H 11.233636 11.093890 4.655401 12.600033 12.476178 48 H 9.695562 8.687904 4.628098 10.914049 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857944 2.536434 9.744889 0.000000 25 C 2.089669 7.649410 5.229558 7.998847 0.000000 26 C 8.954560 3.030227 11.058679 1.403573 9.168600 27 C 7.979818 3.768086 9.669158 1.403586 7.765846 28 C 10.001072 4.411828 12.147705 2.425106 10.003205 29 C 9.135331 4.951214 10.891639 2.425923 8.729856 30 C 10.085426 5.212708 12.075196 2.799659 9.806351 31 C 11.320516 6.617609 13.334541 4.228263 10.891872 32 H 4.797424 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628424 3.889821 34 H 2.645932 4.495238 5.140689 5.978560 4.132535 35 H 6.304372 4.871089 5.720390 4.863593 6.451913 36 H 5.961848 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698005 5.949084 5.370863 7.496779 38 H 3.671569 5.579664 5.076560 5.535321 3.129970 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635722 8.529859 2.164046 9.964690 5.930756 41 H 5.521437 9.389663 2.146654 9.745894 5.205953 42 H 1.080770 6.920716 4.803142 8.245168 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443054 44 H 3.134987 8.478670 5.778038 8.577866 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572891 46 H 7.321258 4.028629 8.747731 2.148060 6.998002 47 H 10.884312 5.077075 13.148076 3.409861 10.945902 48 H 9.437113 5.892748 11.026526 3.411013 8.802592 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134051 8.076502 7.512412 8.386172 33 H 5.729719 4.906770 6.823005 6.145823 7.004478 34 H 7.021975 6.424175 8.241435 7.736883 8.559444 35 H 6.187000 4.660406 7.124840 5.840995 6.979138 36 H 7.660835 6.339988 8.715108 7.573951 8.679943 37 H 6.510589 5.574475 7.607196 6.818755 7.744332 38 H 6.873966 5.161470 7.720613 6.237191 7.446352 39 H 8.703657 6.880743 9.574878 7.945430 9.240760 40 H 11.149290 10.189564 12.374644 11.513547 12.544631 41 H 11.132861 9.363530 12.047627 10.425979 11.728993 42 H 9.277107 8.527563 10.405615 9.741074 10.619130 43 H 2.927946 4.311005 4.259807 5.312150 5.292814 44 H 9.750284 8.194493 10.476588 9.039959 10.153729 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319178 3.301866 0.000000 34 H 9.922287 2.578393 1.778530 0.000000 35 H 8.218458 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520644 1.775697 37 H 9.050290 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308759 4.507653 4.621860 3.489773 40 H 13.894245 4.521066 6.126064 4.663045 6.454478 41 H 12.859139 5.806980 6.570258 6.160507 5.525874 42 H 11.902081 4.726169 3.641575 2.544433 6.711304 43 H 6.626891 5.172553 4.590394 5.260761 5.933794 44 H 11.144879 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842915 5.942486 7.045523 6.646679 46 H 4.597876 5.562341 4.407797 5.911549 3.817274 47 H 2.673531 8.957459 7.718434 9.087707 8.140895 48 H 2.673378 8.041150 6.631939 8.262799 6.066144 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303077 42 H 6.195782 7.015669 4.496995 5.225838 4.232032 43 H 6.849299 5.675188 6.556666 8.260943 9.374990 44 H 7.091291 8.242620 3.648785 4.462438 6.722094 45 H 7.969815 6.712236 7.409272 9.222957 11.206604 46 H 5.513241 4.975166 4.239842 5.852976 9.414988 47 H 9.700040 8.515753 8.756412 10.637371 13.289671 48 H 7.821467 7.238517 6.321554 7.909401 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411254 4.166685 9.274843 0.000000 45 H 11.589524 9.336322 2.281886 10.236931 0.000000 46 H 8.334113 7.931685 4.777181 7.398150 4.298749 47 H 13.104852 11.244263 4.716770 11.428433 2.459644 48 H 10.351440 10.132034 6.331949 8.992290 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054841159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512192419 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001701 -0.000001354 2 9 0.000000815 -0.000001147 0.000000949 3 9 -0.000000655 0.000000897 0.000002581 4 8 -0.000000539 0.000000793 0.000000591 5 7 0.000000422 -0.000000506 0.000002188 6 7 0.000000105 -0.000000172 -0.000001324 7 7 -0.000000227 0.000000150 0.000002620 8 7 0.000000262 -0.000000409 0.000003888 9 7 -0.000000776 0.000001167 -0.000003256 10 6 -0.000000040 0.000000066 0.000000522 11 6 0.000000173 -0.000000224 -0.000000545 12 6 0.000000446 -0.000000699 0.000001139 13 6 -0.000000198 0.000000264 0.000001136 14 6 -0.000000378 0.000000554 -0.000001225 15 6 0.000000439 -0.000000596 -0.000001150 16 6 0.000000260 -0.000000344 0.000001327 17 6 -0.000000800 0.000001100 0.000001416 18 6 0.000000517 -0.000000686 -0.000001765 19 6 0.000000083 -0.000000143 0.000001787 20 6 -0.000000938 0.000001326 0.000001929 21 6 0.000000595 -0.000000858 0.000003085 22 6 0.000001111 -0.000001534 -0.000001902 23 6 -0.000000516 0.000000695 0.000002073 24 6 0.000000201 -0.000000321 -0.000002122 25 6 -0.000000147 0.000000209 0.000003631 26 6 0.000000565 -0.000000774 -0.000002715 27 6 -0.000000353 0.000000541 -0.000001814 28 6 0.000000320 -0.000000404 -0.000003001 29 6 -0.000000655 0.000000931 -0.000002142 30 6 -0.000000296 0.000000437 -0.000002681 31 6 -0.000000556 0.000000830 -0.000003020 32 1 0.000000492 -0.000000707 -0.000000577 33 1 0.000000547 -0.000000790 0.000000850 34 1 0.000000910 -0.000001306 0.000001092 35 1 -0.000000718 0.000001043 -0.000001290 36 1 -0.000000582 0.000000825 -0.000000883 37 1 -0.000000226 0.000000346 -0.000002032 38 1 -0.000000574 0.000000774 0.000001246 39 1 -0.000001130 0.000001582 0.000001289 40 1 0.000000426 -0.000000635 0.000001919 41 1 -0.000001404 0.000001972 0.000002203 42 1 0.000000995 -0.000001481 0.000003028 43 1 0.000001471 -0.000002075 -0.000002132 44 1 -0.000000542 0.000000707 0.000004120 45 1 0.000001029 -0.000001422 -0.000002943 46 1 -0.000000617 0.000000900 -0.000001380 47 1 0.000000555 -0.000000757 -0.000003464 48 1 -0.000001084 0.000001580 -0.000001895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 Search for a local minimum. Step number 131 out of a maximum of 270 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 131 DE= -3.37D-11 DEPred=-4.42D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.00502580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83132 0.16868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 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D43 1.21294 0.00000 -0.00000 0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 -0.00000 0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 -0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 -0.00000 0.00000 -0.00000 -2.96674 D47 1.20625 -0.00000 -0.00000 0.00000 -0.00000 1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 -0.00000 0.00000 0.00000 0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 -0.00000 0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 -0.00000 0.00000 -3.12169 D61 1.06300 0.00000 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0.00000 0.00295 D80 -3.13626 0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96710 0.00000 0.00000 0.00000 0.00000 -2.96710 D90 0.17657 0.00000 0.00000 0.00000 0.00000 0.17657 D91 0.18919 0.00000 0.00000 0.00000 0.00001 0.18919 D92 -2.95033 0.00000 0.00000 0.00000 0.00001 -2.95032 D93 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 -0.00000 0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 -0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.630553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634613 2.626968 2 9 0 -3.562398 -1.014992 1.752424 3 9 0 -6.953966 -0.905607 -1.479314 4 8 0 -0.769887 0.274416 -1.204641 5 7 0 -2.137340 1.986084 0.763340 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854315 2.696415 -0.350225 8 7 0 -3.725086 3.486006 0.631372 9 7 0 8.612470 0.930583 -1.744883 10 6 0 -1.497532 -0.216580 -0.102434 11 6 0 -0.873334 -1.583192 0.304557 12 6 0 -1.380404 0.793583 1.067042 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802353 -2.536710 -0.889500 15 6 0 0.488937 -1.406941 0.914055 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655410 -0.964871 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259336 2.458868 1.324977 22 6 0 2.411235 -1.234814 2.402462 23 6 0 -5.660631 -0.748164 -1.155019 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835237 3.584359 -0.383861 26 6 0 5.139124 -0.645846 1.221781 27 6 0 3.981906 -0.108047 -0.832017 28 6 0 6.341861 -0.258892 0.652612 29 6 0 5.179294 0.280069 -1.412966 30 6 0 6.366928 0.207647 -0.670666 31 6 0 7.604541 0.605922 -1.262781 32 1 0 -1.531697 -2.009326 1.068487 33 1 0 -0.329675 1.063312 1.196392 34 1 0 -1.763208 0.383646 2.000261 35 1 0 -0.133373 -2.135625 -1.652290 36 1 0 -1.793943 -2.674866 -1.328522 37 1 0 -0.424956 -3.511922 -0.571096 38 1 0 -0.984558 1.224243 -1.279156 39 1 0 -2.686341 0.080429 -2.518309 40 1 0 -5.988809 -1.266205 0.920319 41 1 0 -5.089219 -0.205172 -3.151709 42 1 0 -3.685184 2.035972 2.223797 43 1 0 3.094479 -1.210522 3.240057 44 1 0 -2.900062 4.327747 -1.166279 45 1 0 5.136997 -1.019467 2.240742 46 1 0 3.056237 -0.054325 -1.394940 47 1 0 7.263711 -0.320154 1.221970 48 1 0 5.202746 0.640952 -2.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546390 4.266723 6.301645 0.000000 5 N 4.998373 3.466343 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819707 7 N 5.870440 4.594913 6.344750 2.787847 1.350815 8 N 7.094318 4.641358 5.845248 4.734814 2.188177 9 N 9.345412 12.815765 15.676609 9.420777 11.088899 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112571 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834307 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254455 9.944074 4.298830 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558642 21 C 5.883535 3.513155 5.730098 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622826 11.078320 5.079523 6.601702 25 C 7.016884 5.123134 6.190617 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751397 27 C 4.966721 8.026108 10.984006 4.781701 6.661510 28 C 6.077430 9.993779 13.481186 7.369584 8.772059 29 C 6.285473 9.386909 12.191236 5.952830 7.821760 30 C 6.759673 10.293577 13.391768 7.157074 8.805781 31 C 8.184272 11.679870 14.638366 8.381189 10.045609 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932774 2.532555 5.180698 36 H 4.822496 3.921077 5.457001 3.124468 5.120378 37 H 3.893420 4.634322 7.088421 3.854440 5.911095 38 H 5.145709 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779751 3.089604 5.748988 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123918 6.627226 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008248 46 H 4.892906 7.391557 10.046690 3.844933 5.982866 47 H 6.781244 10.861346 14.483855 8.413124 9.690657 48 H 7.109330 9.854703 12.292001 6.109307 8.119349 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705925 12.821547 0.000000 10 C 3.190634 2.945205 4.382877 10.306589 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381870 1.549781 13 C 4.631070 3.311404 4.125345 11.732348 1.531776 14 C 3.005330 5.364983 6.865023 10.069395 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295952 12.857700 2.570216 17 C 5.440478 3.593330 4.419227 12.084299 2.544848 18 C 1.375787 5.981896 7.792350 6.859242 4.381873 19 C 6.831900 5.041405 4.743092 14.145604 3.860762 20 C 6.782831 4.580415 4.854481 13.433752 3.839953 21 C 6.063978 2.199276 1.324018 12.357163 3.507061 22 C 2.314894 6.420807 7.942124 7.768188 4.752869 23 C 7.360571 5.196235 4.986554 14.383586 4.326882 24 C 2.448881 6.707898 8.676396 5.391770 5.483910 25 C 6.430240 1.323550 1.353589 11.829831 4.039281 26 C 3.734634 7.908862 9.797704 4.832220 6.781079 27 C 2.827771 6.492965 8.628815 4.832619 5.528862 28 C 4.870018 8.770223 10.740956 3.509772 7.875784 29 C 4.211877 7.512642 9.682217 3.509991 6.822328 30 C 5.063325 8.595666 10.690729 2.592111 7.896365 31 C 6.457771 9.729999 11.842430 1.163507 9.212527 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997229 2.717273 4.209217 9.414387 2.165401 34 H 4.020364 3.298785 3.917584 11.044453 2.202766 35 H 2.764022 5.292033 7.051116 9.268225 2.818814 36 H 4.039421 5.459979 6.747359 11.021165 2.763028 37 H 3.252520 6.374582 7.829928 10.138477 3.497047 38 H 3.751705 1.945939 4.034375 9.612809 1.929712 39 H 5.198542 3.498033 4.753676 11.357116 2.708862 40 H 7.576367 5.866062 5.271759 15.004217 4.724331 41 H 7.518579 5.170312 5.458696 13.820470 4.711520 42 H 6.401225 3.227051 2.154068 12.969372 3.907834 43 H 3.358744 7.255676 8.681537 7.738357 5.765998 44 H 7.142048 2.102564 2.149592 12.017233 4.873372 45 H 4.093717 8.330626 10.071041 5.636205 7.081813 46 H 2.451905 5.724641 7.913674 5.653692 4.736424 47 H 5.836861 9.731900 11.644283 3.490803 8.861386 48 H 4.845709 7.640593 9.859565 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401646 5.991367 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525298 6.981924 5.317980 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678335 8.287731 6.582859 4.722098 27 C 5.200116 5.759664 6.970132 5.365710 4.115425 28 C 7.343974 7.804667 9.381880 7.655479 5.970183 29 C 6.561702 7.031627 8.235469 6.632373 5.500953 30 C 7.521939 7.961413 9.361826 7.679712 6.298334 31 C 8.895119 9.283993 10.655553 8.982837 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710865 6.238009 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978520 45 H 6.339612 6.865948 8.569700 6.883046 4.849195 46 H 4.546126 5.144326 6.109915 4.615889 3.708377 47 H 8.285435 8.716946 10.374166 8.627446 6.868296 48 H 7.026932 7.458850 8.474967 6.967876 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091335 6.838648 4.145977 4.710842 22 C 6.647814 7.242812 1.373359 8.010552 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601334 4.081841 7.278761 5.196787 4.729750 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052220 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648705 11.439539 29 C 9.368407 8.618609 3.758438 10.645423 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064295 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909497 4.161984 4.710929 4.189726 5.156944 35 H 4.552307 3.809457 4.074757 5.574073 4.968763 36 H 3.364312 2.985234 5.339777 4.150927 3.836323 37 H 4.554219 4.615819 4.323929 5.523073 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346048 4.591608 7.107781 3.979093 5.090570 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482122 4.606842 7.994550 5.956908 5.141094 45 H 9.245342 9.484007 2.740933 10.617535 10.833430 46 H 7.273101 6.486971 2.665758 8.524214 7.850020 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695558 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857936 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229560 7.998840 0.000000 26 C 8.954554 3.030227 11.058678 1.403573 9.168596 27 C 7.979804 3.768085 9.669157 1.403586 7.765831 28 C 10.001064 4.411828 12.147704 2.425106 10.003198 29 C 9.135315 4.951213 10.891638 2.425923 8.729839 30 C 10.085413 5.212707 12.075195 2.799659 9.806338 31 C 11.320501 6.617609 13.334540 4.228263 10.891857 32 H 4.797425 4.233919 4.856193 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628416 3.889821 34 H 2.645932 4.495236 5.140689 5.978553 4.132535 35 H 6.304373 4.871088 5.720393 4.863594 6.451913 36 H 5.961850 5.803233 4.323605 6.375078 6.415183 37 H 6.875982 4.698004 5.949085 5.370868 7.496780 38 H 3.671570 5.579667 5.076559 5.535319 3.129970 39 H 4.555891 7.206187 3.375134 7.309504 4.105553 40 H 4.635724 8.529857 2.164046 9.964688 5.930757 41 H 5.521440 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920714 4.803146 8.245160 3.149570 43 H 7.583068 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478671 5.778039 8.577859 1.081206 45 H 9.134323 2.739034 11.322260 2.164496 9.572892 46 H 7.321240 4.028629 8.747729 2.148060 6.997983 47 H 10.884305 5.077075 13.148075 3.409861 10.945897 48 H 9.437093 5.892748 11.026524 3.411013 8.802570 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729715 4.906756 6.822999 6.145808 7.004467 34 H 7.021971 6.424165 8.241429 7.736871 8.559435 35 H 6.186999 4.660412 7.124841 5.841001 6.979142 36 H 7.660835 6.339993 8.715109 7.573956 8.679946 37 H 6.510591 5.574484 7.607199 6.818765 7.744339 38 H 6.873966 5.161462 7.720611 6.237182 7.446346 39 H 8.703657 6.880742 9.574879 7.945429 9.240759 40 H 11.149288 10.189561 12.374642 11.513544 12.544628 41 H 11.132862 9.363531 12.047627 10.425979 11.728993 42 H 9.277101 8.527548 10.405607 9.741058 10.619117 43 H 2.927946 4.311005 4.259807 5.312149 5.292813 44 H 9.750280 8.194478 10.476581 9.039941 10.153716 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319166 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520645 1.775697 37 H 9.050298 2.484130 4.905696 4.855743 1.774315 38 H 8.611343 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489774 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859140 5.806978 6.570258 6.160507 5.525876 42 H 11.902065 4.726170 3.641575 2.544433 6.711306 43 H 6.626890 5.172553 4.590395 5.260760 5.933793 44 H 11.144863 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842914 5.942486 7.045522 6.646676 46 H 4.597876 5.562342 4.407779 5.911536 3.817283 47 H 2.673531 8.957459 7.718429 9.087703 8.140895 48 H 2.673378 8.041151 6.631922 8.262786 6.066152 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131074 4.670170 2.395804 0.000000 40 H 4.963719 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195786 7.015671 4.496995 5.225841 4.232035 43 H 6.849298 5.675187 6.556669 8.260945 9.374988 44 H 7.091291 8.242620 3.648785 4.462439 6.722094 45 H 7.969813 6.712234 7.409275 9.222958 11.206603 46 H 5.513247 4.975179 4.239831 5.852975 9.414985 47 H 9.700040 8.515755 8.756411 10.637372 13.289669 48 H 7.821474 7.238530 6.321543 7.909400 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411256 4.166685 9.274844 0.000000 45 H 11.589525 9.336320 2.281888 10.236933 0.000000 46 H 8.334113 7.931668 4.777180 7.398130 4.298749 47 H 13.104853 11.244256 4.716771 11.428429 2.459644 48 H 10.351440 10.132014 6.331948 8.992266 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056439757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513791062 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001220 -0.000001693 -0.000001331 2 9 0.000000813 -0.000001158 0.000000979 3 9 -0.000000648 0.000000895 0.000002579 4 8 -0.000000516 0.000000759 0.000000589 5 7 0.000000361 -0.000000473 0.000002226 6 7 0.000000084 -0.000000208 -0.000001355 7 7 -0.000000165 0.000000217 0.000002597 8 7 0.000000264 -0.000000477 0.000003927 9 7 -0.000000753 0.000001151 -0.000003271 10 6 -0.000000069 0.000000072 0.000000529 11 6 0.000000179 -0.000000259 -0.000000594 12 6 0.000000480 -0.000000729 0.000001158 13 6 -0.000000193 0.000000260 0.000001130 14 6 -0.000000386 0.000000572 -0.000001220 15 6 0.000000430 -0.000000573 -0.000001147 16 6 0.000000243 -0.000000330 0.000001273 17 6 -0.000000784 0.000001105 0.000001428 18 6 0.000000548 -0.000000669 -0.000001759 19 6 0.000000068 -0.000000149 0.000001761 20 6 -0.000000948 0.000001329 0.000001933 21 6 0.000000543 -0.000000865 0.000003106 22 6 0.000001084 -0.000001539 -0.000001865 23 6 -0.000000507 0.000000682 0.000002127 24 6 0.000000200 -0.000000312 -0.000002127 25 6 -0.000000133 0.000000204 0.000003598 26 6 0.000000578 -0.000000758 -0.000002695 27 6 -0.000000342 0.000000534 -0.000001840 28 6 0.000000330 -0.000000357 -0.000003089 29 6 -0.000000566 0.000000919 -0.000002101 30 6 -0.000000247 0.000000451 -0.000002712 31 6 -0.000000696 0.000000804 -0.000002950 32 1 0.000000499 -0.000000708 -0.000000572 33 1 0.000000546 -0.000000785 0.000000852 34 1 0.000000913 -0.000001292 0.000001076 35 1 -0.000000723 0.000001041 -0.000001284 36 1 -0.000000575 0.000000825 -0.000000878 37 1 -0.000000226 0.000000348 -0.000002034 38 1 -0.000000582 0.000000797 0.000001247 39 1 -0.000001133 0.000001588 0.000001286 40 1 0.000000435 -0.000000639 0.000001916 41 1 -0.000001408 0.000001979 0.000002191 42 1 0.000001006 -0.000001470 0.000002997 43 1 0.000001473 -0.000002078 -0.000002134 44 1 -0.000000544 0.000000713 0.000004116 45 1 0.000001027 -0.000001417 -0.000002931 46 1 -0.000000626 0.000000891 -0.000001388 47 1 0.000000544 -0.000000758 -0.000003448 48 1 -0.000001099 0.000001561 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000017 Search for a local minimum. Step number 132 out of a maximum of 270 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 132 DE= 2.09D-11 DEPred=-1.63D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.65810394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002574 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.302864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634583 2.626973 2 9 0 -3.562403 -1.015007 1.752416 3 9 0 -6.953956 -0.905619 -1.479338 4 8 0 -0.769885 0.274439 -1.204624 5 7 0 -2.137359 1.986085 0.763360 6 7 0 1.555961 -1.068995 0.257763 7 7 0 -1.854330 2.696427 -0.350197 8 7 0 -3.725122 3.485989 0.631384 9 7 0 8.612486 0.930531 -1.744903 10 6 0 -1.497534 -0.216569 -0.102425 11 6 0 -0.873330 -1.583181 0.304559 12 6 0 -1.380417 0.793587 1.067058 13 6 0 -2.971690 -0.418607 -0.466269 14 6 0 -0.802346 -2.536692 -0.889504 15 6 0 0.488941 -1.406927 0.914056 16 6 0 -3.934270 -0.801763 0.468427 17 6 0 -3.417879 -0.209595 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972024 0.160019 20 6 0 -4.752569 -0.369359 -2.133838 21 6 0 -3.259368 2.458851 1.324988 22 6 0 2.411237 -1.234789 2.402464 23 6 0 -5.660623 -0.748171 -1.155035 24 6 0 3.942459 -0.572230 0.492001 25 6 0 -2.835262 3.584359 -0.383838 26 6 0 5.139128 -0.645824 1.221785 27 6 0 3.981918 -0.108081 -0.832032 28 6 0 6.341866 -0.258882 0.652611 29 6 0 5.179308 0.280022 -1.412985 30 6 0 6.366939 0.207621 -0.670678 31 6 0 7.604554 0.605883 -1.262798 32 1 0 -1.531691 -2.009322 1.068487 33 1 0 -0.329691 1.063323 1.196414 34 1 0 -1.763222 0.383642 2.000273 35 1 0 -0.133371 -2.135598 -1.652293 36 1 0 -1.793936 -2.674852 -1.328524 37 1 0 -0.424942 -3.511903 -0.571106 38 1 0 -0.984561 1.224265 -1.279134 39 1 0 -2.686332 0.080454 -2.518305 40 1 0 -5.988808 -1.266231 0.920297 41 1 0 -5.089205 -0.205158 -3.151718 42 1 0 -3.685220 2.035944 2.223800 43 1 0 3.094480 -1.210493 3.240060 44 1 0 -2.900087 4.327752 -1.166251 45 1 0 5.136997 -1.019416 2.240756 46 1 0 3.056252 -0.054376 -1.394961 47 1 0 7.263714 -0.320127 1.221976 48 1 0 5.202765 0.640878 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546376 4.266722 6.301646 0.000000 5 N 4.998359 3.466343 6.049070 2.944942 0.000000 6 N 2.562184 5.332406 8.686938 3.058259 4.819726 7 N 5.870423 4.594914 6.344752 2.787847 1.350814 8 N 7.094306 4.641352 5.845232 4.734808 2.188177 9 N 9.345413 12.815782 15.676610 9.420787 11.088947 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593830 2.915783 6.358912 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391448 2.828924 4.996973 15 C 1.749286 4.155699 7.834307 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254464 9.944075 4.298826 5.637189 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558639 21 C 5.883524 3.513149 5.730086 4.167508 1.340835 22 C 1.712617 6.012923 10.143155 5.040674 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078320 5.079524 6.601727 25 C 7.016868 5.123132 6.190611 3.986859 2.087489 26 C 4.703081 8.725509 12.393798 6.453741 7.751410 27 C 4.966722 8.026124 10.984007 4.781713 6.661559 28 C 6.077430 9.993790 13.481186 7.369583 8.772081 29 C 6.285474 9.386926 12.191237 5.952843 7.821813 30 C 6.759674 10.293592 13.391769 7.157081 8.805821 31 C 8.184273 11.679886 14.638366 8.381198 10.045654 32 H 2.797567 2.362248 6.091842 3.311034 4.052557 33 H 3.242700 3.883171 7.410619 2.565364 2.075257 34 H 3.292171 2.292314 6.380721 3.357084 2.058581 35 H 4.400373 4.960447 6.932759 2.532555 5.180697 36 H 4.822502 3.921065 5.456990 3.124476 5.120376 37 H 3.893434 4.634318 7.088415 3.854441 5.911095 38 H 5.145693 4.566170 6.341149 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331557 3.834335 40 H 6.972103 2.577397 2.611475 5.841756 5.043396 41 H 8.346440 5.199761 2.600923 4.762112 5.370547 42 H 5.779744 3.089593 5.748970 4.832823 2.128672 43 H 2.449532 6.823884 11.105707 6.074007 6.612435 44 H 7.958805 6.123917 6.627220 4.579146 3.128667 45 H 4.435732 8.713097 12.650818 6.959595 8.008246 46 H 4.892907 7.391575 10.046691 3.844954 5.982928 47 H 6.781245 10.861355 14.483854 8.413121 9.690672 48 H 7.109331 9.854722 12.292002 6.109326 8.119414 6 7 8 9 10 6 N 0.000000 7 N 5.116454 0.000000 8 N 6.984075 2.255388 0.000000 9 N 7.602850 10.705971 12.821610 0.000000 10 C 3.190641 2.945206 4.382871 10.306603 0.000000 11 C 2.483552 4.439157 5.825463 10.024956 1.556566 12 C 3.570222 2.419505 3.596732 10.381907 1.549781 13 C 4.631074 3.311405 4.125333 11.732357 1.531776 14 C 3.005323 5.364984 6.865013 10.069379 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151340 4.295941 12.857712 2.570215 17 C 5.440478 3.593330 4.419211 12.084301 2.544848 18 C 1.375787 5.981905 7.792366 6.859242 4.381876 19 C 6.831903 5.041407 4.743079 14.145612 3.860761 20 C 6.782830 4.580415 4.854463 13.433751 3.839953 21 C 6.063997 2.199277 1.324018 12.357221 3.507056 22 C 2.314893 6.420800 7.942127 7.768189 4.752866 23 C 7.360571 5.196238 4.986538 14.383589 4.326882 24 C 2.448881 6.707919 8.676426 5.391770 5.483918 25 C 6.430256 1.323549 1.353589 11.829887 4.039277 26 C 3.734635 7.908870 9.797723 4.832220 6.781082 27 C 2.827769 6.493013 8.628870 4.832619 5.528877 28 C 4.870019 8.770240 10.740985 3.509771 7.875790 29 C 4.211875 7.512696 9.682280 3.509991 6.822345 30 C 5.063325 8.595703 10.690779 2.592111 7.896377 31 C 6.457771 9.730041 11.842488 1.163507 9.212540 32 H 3.327924 4.925528 5.933013 10.929877 2.141534 33 H 2.997253 2.717270 4.209219 9.414430 2.165401 34 H 4.020382 3.298785 3.917584 11.044490 2.202767 35 H 2.764018 5.292034 7.051106 9.268211 2.818813 36 H 4.039417 5.459982 6.747346 11.021151 2.763029 37 H 3.252506 6.374583 7.829921 10.138447 3.497048 38 H 3.751712 1.945940 4.034371 9.612831 1.929712 39 H 5.198541 3.498033 4.753661 11.357115 2.708863 40 H 7.576370 5.866065 5.271748 15.004227 4.724330 41 H 7.518577 5.170312 5.458677 13.820465 4.711520 42 H 6.401244 3.227051 2.154068 12.969430 3.907827 43 H 3.358744 7.255666 8.681538 7.738361 5.765994 44 H 7.142062 2.102564 2.149591 12.017291 4.873370 45 H 4.093720 8.330617 10.071043 5.636205 7.081812 46 H 2.451902 5.724706 7.913741 5.653692 4.736446 47 H 5.836862 9.731909 11.644305 3.490802 8.861389 48 H 4.845707 7.640663 9.859643 3.491152 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891397 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560169 3.635873 1.395881 3.610502 4.890128 18 C 3.665094 4.402296 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852869 5.828859 20 C 4.740004 4.792659 2.440234 4.674394 6.151392 21 C 4.803382 2.523903 3.401636 5.991359 5.400271 22 C 3.912923 4.502695 6.153998 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183838 6.521674 24 C 4.924325 5.525320 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006139 6.469599 6.135780 26 C 6.153828 6.678347 8.287733 6.582859 4.722099 27 C 5.200115 5.759704 6.970141 5.365691 4.115424 28 C 7.343975 7.804686 9.381883 7.655476 5.970184 29 C 6.561701 7.031669 8.235479 6.632352 5.500952 30 C 7.521938 7.961445 9.361833 7.679699 6.298334 31 C 8.895119 9.284028 10.655561 8.982822 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617636 34 H 2.745132 1.088800 2.861438 4.219295 3.075426 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612734 4.906706 40 H 5.162142 5.049916 3.426957 5.638159 6.479280 41 H 5.623024 5.705319 3.426524 5.378738 7.006460 42 H 4.968730 2.862450 3.710852 6.237999 5.567083 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419514 4.448302 4.798232 7.183154 6.978520 45 H 6.339615 6.865948 8.569700 6.883055 4.849198 46 H 4.546122 5.144377 6.109927 4.615859 3.708375 47 H 8.285436 8.716958 10.374168 8.627446 6.868297 48 H 7.026929 7.458900 8.474979 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438138 4.091322 6.838666 4.145966 4.710828 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085136 25 C 4.601330 4.081833 7.278773 5.196783 4.729742 26 C 9.105955 9.076189 2.508231 10.472752 10.449033 27 C 8.052231 7.459987 2.478453 9.349484 8.834830 28 C 10.292114 10.056603 3.777495 11.648711 11.439536 29 C 9.368419 8.618612 3.758438 10.645432 9.979153 30 C 10.413036 9.855471 4.267171 11.730558 11.230191 31 C 11.752577 11.064296 5.695749 13.053186 12.426114 32 H 2.755115 3.855747 4.315420 3.988776 4.828915 33 H 4.123287 4.468834 3.610866 5.446873 5.718829 34 H 2.909499 4.161985 4.710945 4.189728 5.156945 35 H 4.552297 3.809447 4.074757 5.574061 4.968750 36 H 3.364301 2.985234 5.339776 4.150914 3.836318 37 H 4.554215 4.615818 4.323921 5.523068 5.571900 38 H 3.982404 2.867090 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346033 4.591592 7.107802 3.979076 5.090553 43 H 7.566527 8.278669 2.219612 8.921002 9.547904 44 H 5.482119 4.606834 7.994560 5.956905 5.141086 45 H 9.245345 9.484004 2.740934 10.617539 10.833428 46 H 7.273115 6.486976 2.665757 8.524223 7.850021 47 H 11.233639 11.093887 4.655401 12.600036 12.476176 48 H 9.695572 8.687907 4.628097 10.914055 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711850 8.834451 0.000000 24 C 7.857966 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229554 7.998864 0.000000 26 C 8.954574 3.030227 11.058679 1.403573 9.168607 27 C 7.979856 3.768086 9.669160 1.403586 7.765883 28 C 10.001093 4.411828 12.147705 2.425106 10.003220 29 C 9.135374 4.951215 10.891641 2.425923 8.729898 30 C 10.085460 5.212709 12.075197 2.799659 9.806382 31 C 11.320554 6.617610 13.334542 4.228264 10.891908 32 H 4.797420 4.233920 4.856196 5.688926 5.924341 33 H 3.247621 3.774727 6.101611 4.628444 3.889821 34 H 2.645932 4.495241 5.140691 5.978576 4.132535 35 H 6.304366 4.871093 5.720379 4.863589 6.451907 36 H 5.961839 5.803235 4.323595 6.375073 6.415179 37 H 6.875976 4.698008 5.949080 5.370853 7.496776 38 H 3.671567 5.579656 5.076560 5.535327 3.129967 39 H 4.555880 7.206181 3.375134 7.309501 4.105543 40 H 4.635715 8.529863 2.164046 9.964694 5.930754 41 H 5.521426 9.389660 2.146654 9.745890 5.205945 42 H 1.080771 6.920723 4.803128 8.245192 3.149571 43 H 7.583072 1.081193 9.807265 2.945891 8.443049 44 H 3.134987 8.478665 5.778034 8.577882 1.081206 45 H 9.134327 2.739033 11.322260 2.164496 9.572886 46 H 7.321304 4.028630 8.747733 2.148060 6.998049 47 H 10.884328 5.077075 13.148076 3.409862 10.945910 48 H 9.437165 5.892750 11.026528 3.411013 8.802647 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729730 4.906806 6.823021 6.145860 7.004506 34 H 7.021986 6.424203 8.241450 7.736912 8.559467 35 H 6.187002 4.660392 7.124840 5.840980 6.979131 36 H 7.660836 6.339977 8.715107 7.573939 8.679936 37 H 6.510587 5.574450 7.607189 6.818729 7.744315 38 H 6.873965 5.161489 7.720616 6.237211 7.446364 39 H 8.703653 6.880743 9.574875 7.945430 9.240758 40 H 11.149294 10.189570 12.374649 11.513554 12.544637 41 H 11.132857 9.363527 12.047622 10.425975 11.728988 42 H 9.277124 8.527600 10.405639 9.741116 10.619165 43 H 2.927946 4.311008 4.259808 5.312153 5.292816 44 H 9.750290 8.194530 10.476601 9.040001 10.153760 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319208 3.301865 0.000000 34 H 9.922311 2.578393 1.778530 0.000000 35 H 8.218449 3.061681 4.287979 4.726968 0.000000 36 H 9.954856 2.501472 4.742707 4.520644 1.775697 37 H 9.050271 2.484131 4.905699 4.855745 1.774315 38 H 8.611363 4.033208 2.565754 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621861 3.489767 40 H 13.894251 4.521066 6.126064 4.663047 6.454469 41 H 12.859134 5.806982 6.570256 6.160508 5.525863 42 H 11.902120 4.726163 3.641578 2.544433 6.711296 43 H 6.626893 5.172554 4.590389 5.260761 5.933799 44 H 11.144915 6.857483 4.779709 5.184143 7.047400 45 H 4.583157 6.842918 5.942485 7.045526 6.646689 46 H 4.597876 5.562338 4.407843 5.911582 3.817250 47 H 2.673530 8.957460 7.718444 9.087718 8.140898 48 H 2.673378 8.041147 6.631983 8.262833 6.066123 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131080 4.670171 2.395803 0.000000 40 H 4.963704 6.182551 6.006876 4.954179 0.000000 41 H 4.503579 6.272915 4.732644 2.501317 4.303076 42 H 6.195769 7.015662 4.496991 5.225828 4.232020 43 H 6.849301 5.675192 6.556656 8.260938 9.374995 44 H 7.091288 8.242617 3.648782 4.462430 6.722092 45 H 7.969822 6.712244 7.409265 9.222953 11.206608 46 H 5.513224 4.975132 4.239871 5.852978 9.414994 47 H 9.700041 8.515750 8.756411 10.637367 13.289675 48 H 7.821450 7.238484 6.321582 7.909402 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990819 0.000000 43 H 10.432556 7.585280 0.000000 44 H 5.411247 4.166686 9.274835 0.000000 45 H 11.589521 9.336328 2.281883 10.236925 0.000000 46 H 8.334110 7.931728 4.777184 7.398197 4.298749 47 H 13.104847 11.244282 4.716771 11.428441 2.459643 48 H 10.351436 10.132083 6.331952 8.992346 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054104106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511455010 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3187 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 264 162. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001105 -0.000001684 -0.000001460 2 9 0.000000737 -0.000001161 0.000000965 3 9 -0.000000673 0.000000882 0.000002594 4 8 -0.000000513 0.000000655 0.000000423 5 7 0.000000340 -0.000000678 0.000002478 6 7 0.000000232 -0.000000025 -0.000001370 7 7 -0.000000144 0.000000196 0.000002545 8 7 0.000000478 -0.000000360 0.000003989 9 7 -0.000000898 0.000001148 -0.000003221 10 6 0.000000049 -0.000000093 0.000000671 11 6 0.000000087 -0.000000045 -0.000000612 12 6 0.000000596 -0.000000654 0.000001216 13 6 -0.000000239 0.000000292 0.000000919 14 6 -0.000000360 0.000000447 -0.000001295 15 6 0.000000492 -0.000000694 -0.000000882 16 6 0.000000114 -0.000000380 0.000001381 17 6 -0.000000787 0.000001080 0.000001460 18 6 0.000000289 -0.000000803 -0.000001925 19 6 0.000000204 -0.000000142 0.000001874 20 6 -0.000000989 0.000001319 0.000001959 21 6 0.000000629 -0.000000955 0.000002936 22 6 0.000001153 -0.000001562 -0.000001749 23 6 -0.000000470 0.000000752 0.000002010 24 6 0.000000360 -0.000000271 -0.000002062 25 6 -0.000000524 0.000000335 0.000003614 26 6 0.000000622 -0.000000792 -0.000002690 27 6 -0.000000418 0.000000601 -0.000001977 28 6 0.000000196 -0.000000529 -0.000002684 29 6 -0.000000806 0.000000902 -0.000002164 30 6 -0.000000411 0.000000486 -0.000002763 31 6 -0.000000193 0.000000903 -0.000003160 32 1 0.000000536 -0.000000691 -0.000000569 33 1 0.000000538 -0.000000756 0.000000895 34 1 0.000000883 -0.000001346 0.000001012 35 1 -0.000000714 0.000001058 -0.000001273 36 1 -0.000000556 0.000000837 -0.000000859 37 1 -0.000000241 0.000000372 -0.000002017 38 1 -0.000000580 0.000000848 0.000001280 39 1 -0.000001095 0.000001569 0.000001316 40 1 0.000000419 -0.000000637 0.000001922 41 1 -0.000001427 0.000001976 0.000002158 42 1 0.000001020 -0.000001386 0.000002926 43 1 0.000001508 -0.000002057 -0.000002151 44 1 -0.000000512 0.000000720 0.000004078 45 1 0.000001021 -0.000001436 -0.000002958 46 1 -0.000000586 0.000000905 -0.000001376 47 1 0.000000621 -0.000000765 -0.000003438 48 1 -0.000001092 0.000001616 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004078 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000058 Search for a local minimum. Step number 133 out of a maximum of 270 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 133 DE= -2.91D-11 DEPred=-4.30D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.83109306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006864 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.131712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634664 2.626960 2 9 0 -3.562390 -1.014967 1.752437 3 9 0 -6.953984 -0.905585 -1.479274 4 8 0 -0.769891 0.274376 -1.204671 5 7 0 -2.137306 1.986083 0.763307 6 7 0 1.555946 -1.069007 0.257763 7 7 0 -1.854290 2.696395 -0.350273 8 7 0 -3.725024 3.486036 0.631354 9 7 0 8.612445 0.930670 -1.744847 10 6 0 -1.497530 -0.216599 -0.102450 11 6 0 -0.873342 -1.583211 0.304554 12 6 0 -1.380381 0.793577 1.067014 13 6 0 -2.971695 -0.418622 -0.466270 14 6 0 -0.802365 -2.536741 -0.889495 15 6 0 0.488930 -1.406965 0.914052 16 6 0 -3.934269 -0.801742 0.468448 17 6 0 -3.417899 -0.209631 -1.772297 18 6 0 2.655402 -0.964890 1.078216 19 6 0 -5.274561 -0.971985 0.160061 20 6 0 -4.752596 -0.369379 -2.133816 21 6 0 -3.259282 2.458896 1.324961 22 6 0 2.411231 -1.234857 2.402458 23 6 0 -5.660644 -0.748153 -1.154992 24 6 0 3.942441 -0.572230 0.492009 25 6 0 -2.835195 3.584358 -0.383899 26 6 0 5.139118 -0.645881 1.221774 27 6 0 3.981886 -0.107991 -0.831993 28 6 0 6.341851 -0.258905 0.652614 29 6 0 5.179271 0.280147 -1.412934 30 6 0 6.366909 0.207690 -0.670645 31 6 0 7.604520 0.605988 -1.262751 32 1 0 -1.531707 -2.009334 1.068487 33 1 0 -0.329648 1.063295 1.196354 34 1 0 -1.763184 0.383651 2.000239 35 1 0 -0.133377 -2.135669 -1.652284 36 1 0 -1.793955 -2.674890 -1.328519 37 1 0 -0.424981 -3.511953 -0.571079 38 1 0 -0.984554 1.224205 -1.279194 39 1 0 -2.686355 0.080388 -2.518318 40 1 0 -5.988810 -1.266163 0.920355 41 1 0 -5.089243 -0.205194 -3.151695 42 1 0 -3.685119 2.036021 2.223795 43 1 0 3.094477 -1.210574 3.240051 44 1 0 -2.900021 4.327738 -1.166326 45 1 0 5.136996 -1.019548 2.240719 46 1 0 3.056213 -0.054243 -1.394907 47 1 0 7.263706 -0.320195 1.221962 48 1 0 5.202717 0.641073 -2.436234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546413 4.266725 6.301644 0.000000 5 N 4.998397 3.466344 6.049074 2.944945 0.000000 6 N 2.562184 5.332385 8.686939 3.058252 4.819675 7 N 5.870471 4.594910 6.344744 2.787847 1.350815 8 N 7.094339 4.641369 5.845277 4.734824 2.188177 9 N 9.345410 12.815737 15.676609 9.420761 11.088818 10 C 3.816039 2.888190 5.669501 1.409044 2.451664 11 C 2.840375 3.106485 6.373024 2.395640 3.814174 12 C 3.593867 2.915784 6.358913 2.408904 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826777 14 C 3.952687 4.112583 6.391473 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983375 4.293322 16 C 5.234478 1.353656 3.594869 3.737733 3.329862 17 C 6.232857 3.618451 3.615815 2.751074 3.590315 18 C 2.536818 6.254440 9.944072 4.298835 5.637150 19 C 6.553958 2.338597 2.347826 4.869082 4.353899 20 C 7.393725 4.115377 2.358401 4.140008 4.558647 21 C 5.883552 3.513166 5.730121 4.167521 1.340834 22 C 1.712618 6.012905 10.143151 5.040704 5.809515 23 C 7.505219 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622807 11.078319 5.079521 6.601658 25 C 7.016912 5.123137 6.190627 3.986870 2.087490 26 C 4.703081 8.725484 12.393798 6.453751 7.751373 27 C 4.966720 8.026081 10.984005 4.781681 6.661429 28 C 6.077429 9.993760 13.481186 7.369584 8.772020 29 C 6.285472 9.386880 12.191236 5.952809 7.821671 30 C 6.759672 10.293551 13.391768 7.157063 8.805713 31 C 8.184270 11.679843 14.638366 8.381175 10.045534 32 H 2.797560 2.362250 6.091833 3.311034 4.052560 33 H 3.242749 3.883171 7.410620 2.565370 2.075258 34 H 3.292197 2.292310 6.380717 3.357084 2.058581 35 H 4.400351 4.960467 6.932800 2.532554 5.180700 36 H 4.822486 3.921097 5.457020 3.124455 5.120381 37 H 3.893397 4.634329 7.088431 3.854438 5.911095 38 H 5.145736 4.566170 6.341146 0.976631 2.465990 39 H 6.426545 4.495174 4.501601 2.331552 3.834343 40 H 6.972091 2.577396 2.611474 5.841756 5.043396 41 H 8.346446 5.199761 2.600923 4.762110 5.370555 42 H 5.779762 3.089623 5.749021 4.832838 2.128672 43 H 2.449534 6.823866 11.105702 6.074041 6.612446 44 H 7.958851 6.123920 6.627233 4.579155 3.128668 45 H 4.435730 8.713080 12.650815 6.959616 8.008248 46 H 4.892905 7.391527 10.046688 3.844899 5.982764 47 H 6.781244 10.861329 14.483855 8.413129 9.690630 48 H 7.109329 9.854670 12.292001 6.109276 8.119239 6 7 8 9 10 6 N 0.000000 7 N 5.116412 0.000000 8 N 6.984027 2.255387 0.000000 9 N 7.602850 10.705847 12.821442 0.000000 10 C 3.190622 2.945204 4.382888 10.306565 0.000000 11 C 2.483552 4.439154 5.825475 10.024958 1.556564 12 C 3.570171 2.419506 3.596733 10.381808 1.549781 13 C 4.631064 3.311402 4.125366 11.732333 1.531777 14 C 3.005341 5.364981 6.865039 10.069420 2.546715 15 C 1.297479 4.891499 6.463651 8.861477 2.529085 16 C 5.500753 4.151335 4.295970 12.857681 2.570217 17 C 5.440478 3.593329 4.419256 12.084296 2.544849 18 C 1.375787 5.981882 7.792321 6.859242 4.381867 19 C 6.831895 5.041399 4.743114 14.145590 3.860762 20 C 6.782833 4.580412 4.854513 13.433753 3.839953 21 C 6.063945 2.199276 1.324018 12.357066 3.507070 22 C 2.314894 6.420820 7.942120 7.768185 4.752875 23 C 7.360570 5.196230 4.986583 14.383582 4.326882 24 C 2.448881 6.707864 8.676345 5.391769 5.483898 25 C 6.430215 1.323550 1.353589 11.829738 4.039287 26 C 3.734632 7.908849 9.797671 4.832221 6.781073 27 C 2.827773 6.492887 8.628724 4.832618 5.528835 28 C 4.870017 8.770195 10.740904 3.509773 7.875773 29 C 4.211879 7.512555 9.682113 3.509990 6.822301 30 C 5.063326 8.595604 10.690644 2.592111 7.896345 31 C 6.457772 9.729928 11.842334 1.163507 9.212505 32 H 3.327926 4.925528 5.933028 10.929881 2.141532 33 H 2.997188 2.717278 4.209213 9.414313 2.165402 34 H 4.020331 3.298786 3.917583 11.044391 2.202765 35 H 2.764030 5.292034 7.051135 9.268248 2.818817 36 H 4.039429 5.459974 6.747381 11.021186 2.763026 37 H 3.252543 6.374580 7.829942 10.138525 3.497047 38 H 3.751692 1.945939 4.034384 9.612772 1.929711 39 H 5.198543 3.498034 4.753704 11.357117 2.708861 40 H 7.576361 5.866056 5.271778 15.004200 4.724332 41 H 7.518584 5.170310 5.458730 13.820479 4.711521 42 H 6.401191 3.227050 2.154067 12.969272 3.907846 43 H 3.358744 7.255696 8.681535 7.738352 5.766006 44 H 7.142025 2.102564 2.149592 12.017139 4.873377 45 H 4.093712 8.330639 10.071035 5.636207 7.081815 46 H 2.451911 5.724536 7.913564 5.653691 4.736389 47 H 5.836859 9.731885 11.644243 3.490804 8.861380 48 H 4.845713 7.640479 9.859435 3.491150 7.146709 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061297 0.000000 15 C 1.502776 2.891385 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829237 4.486597 17 C 3.560169 3.635875 1.395881 3.610512 4.890132 18 C 3.665093 4.402258 5.860722 4.277705 2.217201 19 C 4.445808 4.370859 2.449835 4.852893 5.828855 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803391 2.523904 3.401665 5.991381 5.400261 22 C 3.912923 4.502696 6.154001 4.781114 2.437255 23 C 5.074038 5.063090 2.795241 5.183860 6.521675 24 C 4.924326 5.525260 6.981917 5.317992 3.577938 25 C 5.570153 3.465558 4.006154 6.469612 6.135780 26 C 6.153824 6.678313 8.287728 6.582859 4.722096 27 C 5.200119 5.759597 6.970117 5.365742 4.115427 28 C 7.343973 7.804635 9.381874 7.655486 5.970182 29 C 6.561705 7.031556 8.235453 6.632406 5.500954 30 C 7.521939 7.961359 9.361814 7.679733 6.298334 31 C 8.895121 9.283934 10.655540 8.982861 7.708571 32 H 1.094815 2.806993 2.638069 2.154946 2.114161 33 H 2.845154 1.092482 3.455547 4.187420 2.617623 34 H 2.745125 1.088800 2.861434 4.219292 3.075406 35 H 2.163787 4.186894 3.522915 1.090987 2.739409 36 H 2.169382 4.235550 2.687246 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225245 2.418018 2.703416 3.785469 3.728879 39 H 3.744754 3.881856 2.131040 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638185 6.479274 41 H 5.623025 5.705322 3.426524 5.378753 7.006466 42 H 4.968745 2.862452 3.710889 6.238029 5.567070 43 H 4.949706 5.363121 7.152793 5.830716 3.498244 44 H 6.419519 4.448304 4.798244 7.183165 6.978522 45 H 6.339606 6.865946 8.569700 6.883032 4.849191 46 H 4.546131 5.144242 6.109895 4.615936 3.708381 47 H 8.285432 8.716923 10.374162 8.627447 6.868294 48 H 7.026937 7.458765 8.474947 6.967921 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619834 6.751357 0.000000 19 C 1.385809 2.786106 7.982943 0.000000 20 C 2.761951 1.391988 8.096309 2.428467 0.000000 21 C 3.438165 4.091357 6.838616 4.145996 4.710867 22 C 6.647808 7.242818 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880089 7.709290 1.467750 9.231637 9.085140 25 C 4.601340 4.081856 7.278743 5.196793 4.729765 26 C 9.105941 9.076195 2.508231 10.472741 10.449040 27 C 8.052201 7.459980 2.478454 9.349463 8.834830 28 C 10.292096 10.056607 3.777494 11.648697 11.439543 29 C 9.368388 8.618604 3.758438 10.645410 9.979154 30 C 10.413010 9.855469 4.267171 11.730539 11.230194 31 C 11.752549 11.064293 5.695749 13.053165 12.426117 32 H 2.755110 3.855736 4.315419 3.988770 4.828905 33 H 4.123288 4.468839 3.610819 5.446873 5.718833 34 H 2.909493 4.161982 4.710901 4.189723 5.156942 35 H 4.552324 3.809476 4.074757 5.574095 4.968786 36 H 3.364332 2.985236 5.339780 4.150950 3.836332 37 H 4.554226 4.615822 4.323941 5.523082 5.571909 38 H 3.982403 2.867090 4.857859 5.029798 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650901 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346075 4.591635 7.107744 3.979123 5.090602 43 H 7.566519 8.278681 2.219612 8.920990 9.547911 44 H 5.482127 4.606855 7.994536 5.956912 5.141107 45 H 9.245336 9.484012 2.740932 10.617529 10.833434 46 H 7.273080 6.486963 2.665758 8.524199 7.850018 47 H 11.233625 11.093894 4.655401 12.600024 12.476184 48 H 9.695536 8.687895 4.628098 10.914030 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711886 8.834449 0.000000 24 C 7.857884 2.536433 9.744886 0.000000 25 C 2.089669 7.649419 5.229569 7.998799 0.000000 26 C 8.954519 3.030227 11.058677 1.403574 9.168576 27 C 7.979716 3.768084 9.669152 1.403586 7.765747 28 C 10.001012 4.411827 12.147703 2.425105 10.003160 29 C 9.135216 4.951211 10.891633 2.425922 8.729742 30 C 10.085332 5.212705 12.075192 2.799658 9.806265 31 C 11.320411 6.617607 13.334537 4.228262 10.891773 32 H 4.797434 4.233917 4.856187 5.688927 5.924348 33 H 3.247613 3.774733 6.101613 4.628368 3.889823 34 H 2.645931 4.495229 5.140687 5.978513 4.132535 35 H 6.304387 4.871080 5.720417 4.863603 6.451925 36 H 5.961871 5.803229 4.323623 6.375087 6.415192 37 H 6.875992 4.697997 5.949094 5.370894 7.496787 38 H 3.671576 5.579686 5.076557 5.535306 3.129976 39 H 4.555912 7.206198 3.375134 7.309508 4.105570 40 H 4.635741 8.529847 2.164046 9.964676 5.930761 41 H 5.521466 9.389671 2.146654 9.745902 5.205971 42 H 1.080770 6.920697 4.803179 8.245103 3.149570 43 H 7.583062 1.081193 9.807262 2.945888 8.443069 44 H 3.134987 8.478683 5.778047 8.577823 1.081206 45 H 9.134312 2.739035 11.322258 2.164496 9.572900 46 H 7.321135 4.028627 8.747723 2.148060 6.997875 47 H 10.884265 5.077075 13.148075 3.409861 10.945873 48 H 9.436974 5.892745 11.026519 3.411013 8.802445 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810463 6.134055 8.076501 7.512416 8.386174 33 H 5.729689 4.906672 6.822959 6.145721 7.004401 34 H 7.021945 6.424101 8.241393 7.736803 8.559380 35 H 6.186994 4.660445 7.124843 5.841034 6.979160 36 H 7.660834 6.340019 8.715114 7.573984 8.679964 37 H 6.510598 5.574541 7.607218 6.818825 7.744381 38 H 6.873967 5.161420 7.720603 6.237136 7.446318 39 H 8.703665 6.880742 9.574886 7.945429 9.240763 40 H 11.149278 10.189546 12.374630 11.513528 12.544613 41 H 11.132870 9.363537 12.047637 10.425987 11.729003 42 H 9.277058 8.527461 10.405548 9.740960 10.619033 43 H 2.927947 4.311000 4.259805 5.312144 5.292809 44 H 9.750265 8.194395 10.476547 9.039843 10.153644 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319096 3.301870 0.000000 34 H 9.922218 2.578395 1.778530 0.000000 35 H 8.218484 3.061680 4.287964 4.726962 0.000000 36 H 9.954889 2.501476 4.742700 4.520648 1.775697 37 H 9.050344 2.484127 4.905691 4.855739 1.774316 38 H 8.611309 4.033207 2.565761 3.473827 3.486037 39 H 10.380501 4.308750 4.507656 4.621858 3.489788 40 H 13.894226 4.521063 6.126064 4.663041 6.454503 41 H 12.859150 5.806971 6.570261 6.160506 5.525900 42 H 11.901972 4.726184 3.641568 2.544433 6.711324 43 H 6.626885 5.172551 4.590405 5.260757 5.933784 44 H 11.144778 6.857488 4.779713 5.184144 7.047418 45 H 4.583159 6.842909 5.942486 7.045515 6.646656 46 H 4.597876 5.562347 4.407673 5.911459 3.817337 47 H 2.673531 8.957457 7.718402 9.087676 8.140889 48 H 2.673378 8.041156 6.631819 8.262707 6.066199 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982525 4.821384 0.000000 39 H 3.131064 4.670169 2.395803 0.000000 40 H 4.963745 6.182568 6.006873 4.954178 0.000000 41 H 4.503587 6.272924 4.732643 2.501318 4.303077 42 H 6.195816 7.015686 4.497002 5.225865 4.232064 43 H 6.849293 5.675177 6.556693 8.260957 9.374977 44 H 7.091297 8.242627 3.648790 4.462456 6.722096 45 H 7.969799 6.712218 7.409290 9.222966 11.206594 46 H 5.513286 4.975255 4.239766 5.852970 9.414968 47 H 9.700039 8.515763 8.756411 10.637381 13.289658 48 H 7.821512 7.238606 6.321479 7.909397 11.838687 41 42 43 44 45 41 H 0.000000 42 H 5.990869 0.000000 43 H 10.432568 7.585255 0.000000 44 H 5.411271 4.166685 9.274862 0.000000 45 H 11.589532 9.336301 2.281893 10.236946 0.000000 46 H 8.334119 7.931568 4.777175 7.398022 4.298750 47 H 13.104863 11.244207 4.716771 11.428409 2.459645 48 H 10.351448 10.131899 6.331941 8.992136 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059546198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516898261 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001472 -0.000001731 -0.000001065 2 9 0.000001007 -0.000001160 0.000001144 3 9 -0.000000565 0.000000939 0.000002557 4 8 -0.000000554 0.000000974 0.000000853 5 7 0.000000193 -0.000000086 0.000001837 6 7 -0.000000092 -0.000000529 -0.000001342 7 7 -0.000000138 0.000000247 0.000002578 8 7 -0.000000263 -0.000000759 0.000003978 9 7 -0.000000622 0.000001106 -0.000003291 10 6 -0.000000287 0.000000373 0.000000339 11 6 0.000000296 -0.000000662 -0.000000646 12 6 0.000000252 -0.000000923 0.000001042 13 6 -0.000000073 0.000000210 0.000001575 14 6 -0.000000417 0.000000854 -0.000001085 15 6 0.000000270 -0.000000343 -0.000001643 16 6 0.000000449 -0.000000192 0.000000874 17 6 -0.000000764 0.000001154 0.000001395 18 6 0.000001115 -0.000000385 -0.000001482 19 6 -0.000000238 -0.000000147 0.000001503 20 6 -0.000000854 0.000001341 0.000001863 21 6 0.000000483 -0.000000631 0.000003411 22 6 0.000000943 -0.000001493 -0.000002086 23 6 -0.000000621 0.000000519 0.000002431 24 6 -0.000000040 -0.000000401 -0.000002253 25 6 0.000000746 -0.000000089 0.000003498 26 6 0.000000224 -0.000000738 -0.000002755 27 6 -0.000000293 0.000000324 -0.000001330 28 6 0.000000562 -0.000000169 -0.000003509 29 6 -0.000000436 0.000000979 -0.000002178 30 6 -0.000000225 0.000000307 -0.000002478 31 6 -0.000000861 0.000000879 -0.000002937 32 1 0.000000414 -0.000000754 -0.000000541 33 1 0.000000556 -0.000000845 0.000000757 34 1 0.000000987 -0.000001182 0.000001180 35 1 -0.000000761 0.000000991 -0.000001277 36 1 -0.000000607 0.000000801 -0.000000915 37 1 -0.000000192 0.000000280 -0.000002061 38 1 -0.000000564 0.000000708 0.000001192 39 1 -0.000001207 0.000001611 0.000001210 40 1 0.000000481 -0.000000627 0.000001896 41 1 -0.000001368 0.000001975 0.000002249 42 1 0.000000990 -0.000001615 0.000003117 43 1 0.000001388 -0.000002118 -0.000002135 44 1 -0.000000619 0.000000725 0.000004160 45 1 0.000001069 -0.000001392 -0.000002927 46 1 -0.000000681 0.000000897 -0.000001415 47 1 0.000000499 -0.000000743 -0.000003483 48 1 -0.000001055 0.000001521 -0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004160 RMS 0.000001428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000128 Search for a local minimum. Step number 134 out of a maximum of 270 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 134 DE= 7.78D-11 DEPred=-3.13D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.00638501D-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: 0.34477 0.65523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004485 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 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2.10851 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 -0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 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D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 -0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12632 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13041 0.00000 0.00001 0.00000 0.00001 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96708 -0.00000 -0.00003 0.00000 -0.00002 -2.96710 D90 0.17660 -0.00000 -0.00003 0.00000 -0.00002 0.17657 D91 0.18922 -0.00000 -0.00003 0.00000 -0.00003 0.18919 D92 -2.95029 -0.00000 -0.00003 0.00000 -0.00003 -2.95032 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.497647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626968 2 9 0 -3.562399 -1.014992 1.752423 3 9 0 -6.953965 -0.905608 -1.479316 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137342 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725091 3.486003 0.631373 9 7 0 8.612473 0.930577 -1.744884 10 6 0 -1.497532 -0.216578 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536708 -0.889501 15 6 0 0.488937 -1.406939 0.914055 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972010 0.160033 20 6 0 -4.752578 -0.369367 -2.133831 21 6 0 -3.259340 2.458866 1.324978 22 6 0 2.411235 -1.234811 2.402462 23 6 0 -5.660630 -0.748165 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835241 3.584358 -0.383859 26 6 0 5.139125 -0.645846 1.221781 27 6 0 3.981907 -0.108048 -0.832018 28 6 0 6.341862 -0.258893 0.652611 29 6 0 5.179296 0.280067 -1.412967 30 6 0 6.366929 0.207644 -0.670667 31 6 0 7.604543 0.605918 -1.262782 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329676 1.063314 1.196393 34 1 0 -1.763208 0.383646 2.000262 35 1 0 -0.133373 -2.135622 -1.652290 36 1 0 -1.793942 -2.674865 -1.328522 37 1 0 -0.424955 -3.511919 -0.571097 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686340 0.080430 -2.518309 40 1 0 -5.988809 -1.266207 0.920317 41 1 0 -5.089218 -0.205172 -3.151710 42 1 0 -3.685187 2.035969 2.223798 43 1 0 3.094479 -1.210519 3.240057 44 1 0 -2.900067 4.327747 -1.166277 45 1 0 5.136997 -1.019466 2.240742 46 1 0 3.056238 -0.054326 -1.394941 47 1 0 7.263712 -0.320156 1.221969 48 1 0 5.202748 0.640949 -2.436283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819709 7 N 5.870439 4.594912 6.344749 2.787847 1.350815 8 N 7.094317 4.641355 5.845245 4.734813 2.188177 9 N 9.345412 12.815767 15.676610 9.420779 11.088905 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513152 5.730096 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601705 25 C 7.016883 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026109 10.984007 4.781702 6.661514 28 C 6.077430 9.993780 13.481186 7.369585 8.772063 29 C 6.285473 9.386910 12.191237 5.952832 7.821764 30 C 6.759673 10.293578 13.391769 7.157076 8.805786 31 C 8.184272 11.679872 14.638367 8.381191 10.045614 32 H 2.797564 2.362249 6.091839 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292312 6.380720 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822497 3.921076 5.457000 3.124469 5.120378 37 H 3.893422 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089601 5.748986 4.832828 2.128672 43 H 2.449532 6.823878 11.105705 6.074018 6.612439 44 H 7.958820 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959603 8.008250 46 H 4.892907 7.391559 10.046690 3.844935 5.982870 47 H 6.781244 10.861347 14.483855 8.413125 9.690661 48 H 7.109330 9.854704 12.292002 6.109309 8.119354 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705931 12.821556 0.000000 10 C 3.190635 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381874 1.549781 13 C 4.631071 3.311404 4.125343 11.732350 1.531776 14 C 3.005329 5.364983 6.865021 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500762 4.151338 4.295949 12.857702 2.570216 17 C 5.440478 3.593330 4.419226 12.084300 2.544848 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041404 4.743089 14.145605 3.860762 20 C 6.782831 4.580415 4.854479 13.433753 3.839953 21 C 6.063980 2.199277 1.324018 12.357170 3.507060 22 C 2.314894 6.420807 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707901 8.676400 5.391770 5.483911 25 C 6.430243 1.323550 1.353589 11.829839 4.039280 26 C 3.734634 7.908865 9.797708 4.832220 6.781079 27 C 2.827771 6.492970 8.628820 4.832619 5.528863 28 C 4.870018 8.770227 10.740961 3.509772 7.875785 29 C 4.211877 7.512648 9.682224 3.509991 6.822330 30 C 5.063325 8.595671 10.690735 2.592111 7.896367 31 C 6.457772 9.730005 11.842438 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997231 2.717273 4.209217 9.414391 2.165401 34 H 4.020365 3.298785 3.917583 11.044456 2.202767 35 H 2.764022 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459980 6.747357 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198542 3.498034 4.753676 11.357117 2.708862 40 H 7.576367 5.866061 5.271756 15.004219 4.724331 41 H 7.518579 5.170312 5.458694 13.820471 4.711520 42 H 6.401226 3.227051 2.154068 12.969378 3.907833 43 H 3.358744 7.255676 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093717 8.330628 10.071045 5.636206 7.081814 46 H 2.451905 5.724646 7.913679 5.653692 4.736426 47 H 5.836861 9.731904 11.644288 3.490803 8.861387 48 H 4.845709 7.640600 9.859572 3.491151 7.146745 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525300 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200117 5.759667 6.970133 5.365709 4.115425 28 C 7.343974 7.804670 9.381880 7.655479 5.970183 29 C 6.561702 7.031630 8.235471 6.632371 5.500953 30 C 7.521939 7.961416 9.361827 7.679711 6.298334 31 C 8.895120 9.283997 10.655554 8.982836 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883046 4.849195 46 H 4.546126 5.144329 6.109916 4.615887 3.708377 47 H 8.285435 8.716948 10.374167 8.627445 6.868296 48 H 7.026932 7.458853 8.474968 6.967874 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091333 6.838650 4.145974 4.710840 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709290 1.467750 9.231647 9.085137 25 C 4.601332 4.081840 7.278764 5.196785 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052221 7.459985 2.478453 9.349477 8.834830 28 C 10.292109 10.056604 3.777494 11.648706 11.439539 29 C 9.368409 8.618609 3.758438 10.645424 9.979154 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064296 5.695749 13.053179 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909498 4.161984 4.710930 4.189727 5.156944 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615819 4.323928 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107782 3.979090 5.090569 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994553 5.956905 5.141092 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273103 6.486971 2.665758 8.524215 7.850020 47 H 11.233635 11.093890 4.655401 12.600033 12.476179 48 H 9.695559 8.687903 4.628098 10.914047 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998843 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979808 3.768085 9.669157 1.403586 7.765836 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135320 4.951213 10.891638 2.425923 8.729845 30 C 10.085418 5.212707 12.075196 2.799659 9.806344 31 C 11.320507 6.617609 13.334541 4.228263 10.891864 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628419 3.889822 34 H 2.645932 4.495236 5.140690 5.978555 4.132535 35 H 6.304372 4.871089 5.720392 4.863594 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415183 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206187 3.375134 7.309504 4.105552 40 H 4.635722 8.529858 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803144 8.245163 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577863 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572895 46 H 7.321244 4.028629 8.747730 2.148060 6.997988 47 H 10.884310 5.077076 13.148076 3.409862 10.945902 48 H 9.437099 5.892748 11.026525 3.411013 8.802577 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729718 4.906760 6.823002 6.145812 7.004471 34 H 7.021972 6.424167 8.241431 7.736874 8.559438 35 H 6.186999 4.660411 7.124840 5.841000 6.979141 36 H 7.660834 6.339992 8.715109 7.573955 8.679946 37 H 6.510589 5.574482 7.607197 6.818763 7.744337 38 H 6.873967 5.161465 7.720613 6.237185 7.446349 39 H 8.703658 6.880743 9.574879 7.945430 9.240760 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132862 9.363531 12.047628 10.425980 11.728994 42 H 9.277104 8.527552 10.405611 9.741063 10.619121 43 H 2.927947 4.311005 4.259807 5.312150 5.292813 44 H 9.750285 8.194484 10.476586 9.039948 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319170 3.301867 0.000000 34 H 9.922280 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525875 42 H 11.902071 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260759 5.933794 44 H 11.144871 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842914 5.942488 7.045523 6.646676 46 H 4.597876 5.562342 4.407783 5.911539 3.817282 47 H 2.673531 8.957458 7.718432 9.087705 8.140894 48 H 2.673378 8.041151 6.631926 8.262789 6.066150 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225840 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091291 8.242620 3.648785 4.462439 6.722092 45 H 7.969813 6.712233 7.409276 9.222958 11.206603 46 H 5.513247 4.975176 4.239834 5.852975 9.414985 47 H 9.700040 8.515753 8.756413 10.637373 13.289670 48 H 7.821473 7.238527 6.321546 7.909401 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585272 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336322 2.281888 10.236936 0.000000 46 H 8.334113 7.931672 4.777180 7.398136 4.298749 47 H 13.104853 11.244260 4.716771 11.428435 2.459644 48 H 10.351440 10.132020 6.331948 8.992274 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056088874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513440106 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001213 -0.000001699 -0.000001356 2 9 0.000000804 -0.000001147 0.000000935 3 9 -0.000000677 0.000000894 0.000002575 4 8 -0.000000538 0.000000793 0.000000577 5 7 0.000000407 -0.000000494 0.000002179 6 7 0.000000125 -0.000000163 -0.000001333 7 7 -0.000000239 0.000000136 0.000002659 8 7 0.000000247 -0.000000377 0.000003892 9 7 -0.000000757 0.000001174 -0.000003265 10 6 -0.000000055 0.000000064 0.000000538 11 6 0.000000159 -0.000000217 -0.000000558 12 6 0.000000447 -0.000000673 0.000001142 13 6 -0.000000216 0.000000257 0.000001115 14 6 -0.000000382 0.000000546 -0.000001227 15 6 0.000000439 -0.000000603 -0.000001130 16 6 0.000000281 -0.000000340 0.000001331 17 6 -0.000000783 0.000001098 0.000001441 18 6 0.000000494 -0.000000695 -0.000001751 19 6 0.000000092 -0.000000146 0.000001805 20 6 -0.000000936 0.000001330 0.000001919 21 6 0.000000646 -0.000000912 0.000003082 22 6 0.000001111 -0.000001536 -0.000001899 23 6 -0.000000502 0.000000699 0.000002070 24 6 0.000000207 -0.000000319 -0.000002119 25 6 -0.000000141 0.000000208 0.000003608 26 6 0.000000594 -0.000000770 -0.000002712 27 6 -0.000000347 0.000000551 -0.000001841 28 6 0.000000318 -0.000000391 -0.000003039 29 6 -0.000000608 0.000000929 -0.000002118 30 6 -0.000000262 0.000000450 -0.000002702 31 6 -0.000000659 0.000000796 -0.000002970 32 1 0.000000498 -0.000000707 -0.000000575 33 1 0.000000544 -0.000000792 0.000000854 34 1 0.000000911 -0.000001310 0.000001086 35 1 -0.000000715 0.000001047 -0.000001292 36 1 -0.000000579 0.000000826 -0.000000881 37 1 -0.000000226 0.000000347 -0.000002032 38 1 -0.000000572 0.000000771 0.000001247 39 1 -0.000001133 0.000001582 0.000001290 40 1 0.000000423 -0.000000636 0.000001921 41 1 -0.000001407 0.000001973 0.000002201 42 1 0.000000987 -0.000001474 0.000003028 43 1 0.000001470 -0.000002075 -0.000002140 44 1 -0.000000545 0.000000714 0.000004118 45 1 0.000001026 -0.000001424 -0.000002942 46 1 -0.000000619 0.000000899 -0.000001380 47 1 0.000000545 -0.000000758 -0.000003463 48 1 -0.000001092 0.000001576 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004118 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000018 Search for a local minimum. Step number 135 out of a maximum of 270 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 135 DE= -5.78D-11 DEPred=-6.50D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.93702736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86258 0.13742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 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0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21507 0.00000 -0.00000 0.00000 -0.00000 2.21507 A57 1.92153 0.00000 -0.00000 0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 0.00000 2.10896 A59 2.25263 0.00000 -0.00000 0.00000 -0.00000 2.25263 A60 2.06874 0.00000 -0.00000 0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A64 2.08274 0.00000 -0.00000 0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00000 -0.00000 2.00359 A67 2.12245 0.00000 -0.00000 0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 0.00000 2.15712 A69 2.10807 0.00000 -0.00000 0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A72 2.10851 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A73 2.07365 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.524030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634617 2.626967 2 9 0 -3.562397 -1.014988 1.752426 3 9 0 -6.953968 -0.905606 -1.479310 4 8 0 -0.769887 0.274412 -1.204644 5 7 0 -2.137337 1.986085 0.763337 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854312 2.696413 -0.350230 8 7 0 -3.725081 3.486008 0.631369 9 7 0 8.612468 0.930591 -1.744879 10 6 0 -1.497532 -0.216581 -0.102436 11 6 0 -0.873335 -1.583194 0.304557 12 6 0 -1.380402 0.793583 1.067039 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802355 -2.536713 -0.889500 15 6 0 0.488936 -1.406943 0.914055 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964873 1.078217 19 6 0 -5.274558 -0.972006 0.160037 20 6 0 -4.752580 -0.369369 -2.133828 21 6 0 -3.259332 2.458870 1.324975 22 6 0 2.411234 -1.234818 2.402462 23 6 0 -5.660632 -0.748164 -1.155016 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835233 3.584358 -0.383865 26 6 0 5.139124 -0.645852 1.221779 27 6 0 3.981904 -0.108040 -0.832014 28 6 0 6.341861 -0.258896 0.652611 29 6 0 5.179292 0.280079 -1.412962 30 6 0 6.366926 0.207651 -0.670664 31 6 0 7.604540 0.605928 -1.262778 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329672 1.063312 1.196387 34 1 0 -1.763205 0.383647 2.000259 35 1 0 -0.133374 -2.135628 -1.652289 36 1 0 -1.793945 -2.674869 -1.328521 37 1 0 -0.424959 -3.511924 -0.571094 38 1 0 -0.984558 1.224240 -1.279160 39 1 0 -2.686342 0.080425 -2.518310 40 1 0 -5.988809 -1.266201 0.920323 41 1 0 -5.089221 -0.205176 -3.151708 42 1 0 -3.685178 2.035977 2.223797 43 1 0 3.094479 -1.210527 3.240056 44 1 0 -2.900059 4.327745 -1.166285 45 1 0 5.136998 -1.019480 2.240738 46 1 0 3.056234 -0.054313 -1.394936 47 1 0 7.263712 -0.320162 1.221967 48 1 0 5.202743 0.640968 -2.436275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998375 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819704 7 N 5.870444 4.594911 6.344750 2.787847 1.350815 8 N 7.094320 4.641357 5.845250 4.734814 2.188177 9 N 9.345411 12.815762 15.676609 9.420776 11.088892 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637173 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883536 3.513154 5.730100 4.167513 1.340834 22 C 1.712618 6.012915 10.143152 5.040687 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078320 5.079523 6.601698 25 C 7.016887 5.123133 6.190618 3.986863 2.087489 26 C 4.703081 8.725499 12.393798 6.453746 7.751396 27 C 4.966721 8.026105 10.984006 4.781699 6.661502 28 C 6.077430 9.993778 13.481186 7.369584 8.772057 29 C 6.285473 9.386906 12.191236 5.952828 7.821750 30 C 6.759673 10.293574 13.391769 7.157073 8.805775 31 C 8.184272 11.679867 14.638366 8.381188 10.045602 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932775 2.532554 5.180698 36 H 4.822495 3.921079 5.457002 3.124467 5.120378 37 H 3.893418 4.634324 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779752 3.089603 5.748990 4.832829 2.128672 43 H 2.449533 6.823876 11.105705 6.074021 6.612440 44 H 7.958825 6.123917 6.627226 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959605 8.008250 46 H 4.892906 7.391553 10.046689 3.844929 5.982854 47 H 6.781244 10.861344 14.483855 8.413125 9.690657 48 H 7.109330 9.854699 12.292001 6.109304 8.119336 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705918 12.821538 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631070 3.311403 4.125345 11.732347 1.531776 14 C 3.005331 5.364983 6.865023 10.069397 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151338 4.295952 12.857699 2.570216 17 C 5.440478 3.593331 4.419229 12.084299 2.544848 18 C 1.375787 5.981895 7.792348 6.859242 4.381872 19 C 6.831900 5.041404 4.743092 14.145603 3.860762 20 C 6.782831 4.580415 4.854483 13.433752 3.839953 21 C 6.063975 2.199276 1.324018 12.357155 3.507061 22 C 2.314894 6.420808 7.942124 7.768187 4.752870 23 C 7.360570 5.196235 4.986556 14.383586 4.326882 24 C 2.448881 6.707895 8.676392 5.391770 5.483909 25 C 6.430238 1.323550 1.353589 11.829823 4.039281 26 C 3.734634 7.908863 9.797704 4.832220 6.781079 27 C 2.827771 6.492957 8.628806 4.832619 5.528859 28 C 4.870018 8.770222 10.740953 3.509772 7.875783 29 C 4.211877 7.512633 9.682207 3.509991 6.822325 30 C 5.063325 8.595661 10.690722 2.592111 7.896364 31 C 6.457772 9.729993 11.842422 1.163507 9.212525 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997225 2.717273 4.209217 9.414380 2.165401 34 H 4.020360 3.298785 3.917583 11.044447 2.202766 35 H 2.764023 5.292033 7.051117 9.268228 2.818815 36 H 4.039422 5.459979 6.747360 11.021167 2.763028 37 H 3.252521 6.374581 7.829929 10.138481 3.497047 38 H 3.751704 1.945939 4.034376 9.612806 1.929712 39 H 5.198542 3.498034 4.753679 11.357116 2.708862 40 H 7.576366 5.866061 5.271759 15.004216 4.724331 41 H 7.518579 5.170313 5.458699 13.820471 4.711520 42 H 6.401222 3.227051 2.154068 12.969363 3.907834 43 H 3.358744 7.255679 8.681537 7.738357 5.765999 44 H 7.142047 2.102564 2.149592 12.017226 4.873372 45 H 4.093716 8.330630 10.071044 5.636206 7.081814 46 H 2.451906 5.724629 7.913661 5.653692 4.736420 47 H 5.836861 9.731901 11.644282 3.490803 8.861386 48 H 4.845710 7.640581 9.859551 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402280 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401647 5.991368 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525294 6.981924 5.317982 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678334 8.287731 6.582859 4.722097 27 C 5.200117 5.759657 6.970130 5.365714 4.115425 28 C 7.343974 7.804665 9.381879 7.655480 5.970183 29 C 6.561703 7.031619 8.235468 6.632377 5.500953 30 C 7.521939 7.961408 9.361825 7.679714 6.298334 31 C 8.895120 9.283988 10.655552 8.982839 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378743 7.006462 42 H 4.968736 2.862451 3.710866 6.238010 5.567077 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865950 8.569701 6.883044 4.849195 46 H 4.546127 5.144316 6.109912 4.615895 3.708378 47 H 8.285434 8.716945 10.374166 8.627445 6.868296 48 H 7.026933 7.458840 8.474964 6.967881 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091336 6.838646 4.145978 4.710844 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601334 4.081842 7.278760 5.196787 4.729752 26 C 9.105949 9.076192 2.508231 10.472748 10.449036 27 C 8.052218 7.459984 2.478453 9.349475 8.834830 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368405 8.618608 3.758438 10.645422 9.979153 30 C 10.413024 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064295 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610846 5.446873 5.718830 34 H 2.909497 4.161984 4.710926 4.189727 5.156944 35 H 4.552308 3.809458 4.074758 5.574075 4.968764 36 H 3.364314 2.985234 5.339778 4.150929 3.836323 37 H 4.554220 4.615819 4.323930 5.523074 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346049 4.591610 7.107778 3.979094 5.090573 43 H 7.566523 8.278674 2.219612 8.920997 9.547906 44 H 5.482122 4.606843 7.994550 5.956907 5.141095 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273099 6.486969 2.665758 8.524212 7.850019 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695555 8.687901 4.628098 10.914044 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711864 8.834450 0.000000 24 C 7.857932 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229560 7.998837 0.000000 26 C 8.954553 3.030227 11.058678 1.403573 9.168596 27 C 7.979794 3.768085 9.669156 1.403586 7.765822 28 C 10.001061 4.411828 12.147704 2.425106 10.003196 29 C 9.135305 4.951213 10.891637 2.425923 8.729829 30 C 10.085406 5.212707 12.075195 2.799659 9.806332 31 C 11.320493 6.617609 13.334540 4.228263 10.891850 32 H 4.797425 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628412 3.889822 34 H 2.645932 4.495235 5.140690 5.978549 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961852 5.803232 4.323606 6.375079 6.415183 37 H 6.875983 4.698004 5.949085 5.370870 7.496780 38 H 3.671570 5.579669 5.076559 5.535318 3.129970 39 H 4.555893 7.206188 3.375134 7.309504 4.105554 40 H 4.635725 8.529856 2.164046 9.964686 5.930756 41 H 5.521443 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920713 4.803148 8.245155 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778040 8.577857 1.081206 45 H 9.134325 2.739035 11.322260 2.164496 9.572896 46 H 7.321228 4.028628 8.747728 2.148060 6.997970 47 H 10.884304 5.077076 13.148076 3.409861 10.945898 48 H 9.437080 5.892747 11.026524 3.411013 8.802556 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729714 4.906747 6.822996 6.145799 7.004461 34 H 7.021969 6.424157 8.241426 7.736864 8.559430 35 H 6.186998 4.660417 7.124841 5.841005 6.979144 36 H 7.660834 6.339996 8.715109 7.573960 8.679948 37 H 6.510590 5.574490 7.607200 6.818772 7.744343 38 H 6.873967 5.161458 7.720611 6.237178 7.446344 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149287 10.189560 12.374641 11.513543 12.544627 41 H 11.132863 9.363531 12.047628 10.425980 11.728994 42 H 9.277099 8.527539 10.405603 9.741048 10.619109 43 H 2.927947 4.311004 4.259807 5.312149 5.292813 44 H 9.750282 8.194470 10.476580 9.039931 10.153710 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301867 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742704 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611340 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621860 3.489775 40 H 13.894240 4.521065 6.126064 4.663045 6.454483 41 H 12.859141 5.806977 6.570258 6.160508 5.525877 42 H 11.902057 4.726171 3.641575 2.544433 6.711307 43 H 6.626890 5.172553 4.590396 5.260759 5.933793 44 H 11.144856 6.857485 4.779711 5.184143 7.047407 45 H 4.583158 6.842914 5.942489 7.045523 6.646674 46 H 4.597876 5.562343 4.407766 5.911527 3.817291 47 H 2.673531 8.957458 7.718428 9.087701 8.140894 48 H 2.673378 8.041152 6.631910 8.262777 6.066158 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131072 4.670169 2.395804 0.000000 40 H 4.963721 6.182558 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195788 7.015672 4.496996 5.225843 4.232036 43 H 6.849298 5.675186 6.556672 8.260946 9.374987 44 H 7.091291 8.242620 3.648785 4.462441 6.722093 45 H 7.969811 6.712230 7.409278 9.222959 11.206602 46 H 5.513253 4.975188 4.239824 5.852974 9.414983 47 H 9.700040 8.515754 8.756413 10.637373 13.289668 48 H 7.821479 7.238539 6.321536 7.909400 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411258 4.166685 9.274847 0.000000 45 H 11.589526 9.336321 2.281889 10.236938 0.000000 46 H 8.334114 7.931656 4.777179 7.398118 4.298749 47 H 13.104854 11.244254 4.716771 11.428431 2.459644 48 H 10.351441 10.132002 6.331947 8.992252 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057103691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514455013 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001213 -0.000001689 -0.000001342 2 9 0.000000815 -0.000001160 0.000000985 3 9 -0.000000638 0.000000896 0.000002583 4 8 -0.000000516 0.000000754 0.000000584 5 7 0.000000365 -0.000000496 0.000002237 6 7 0.000000079 -0.000000205 -0.000001358 7 7 -0.000000152 0.000000228 0.000002583 8 7 0.000000277 -0.000000484 0.000003922 9 7 -0.000000749 0.000001151 -0.000003273 10 6 -0.000000053 0.000000067 0.000000531 11 6 0.000000182 -0.000000249 -0.000000587 12 6 0.000000484 -0.000000734 0.000001159 13 6 -0.000000185 0.000000267 0.000001129 14 6 -0.000000381 0.000000570 -0.000001226 15 6 0.000000430 -0.000000578 -0.000001140 16 6 0.000000228 -0.000000334 0.000001285 17 6 -0.000000795 0.000001106 0.000001414 18 6 0.000000542 -0.000000674 -0.000001768 19 6 0.000000069 -0.000000150 0.000001759 20 6 -0.000000951 0.000001328 0.000001938 21 6 0.000000527 -0.000000850 0.000003102 22 6 0.000001084 -0.000001540 -0.000001855 23 6 -0.000000512 0.000000685 0.000002118 24 6 0.000000207 -0.000000310 -0.000002125 25 6 -0.000000157 0.000000209 0.000003611 26 6 0.000000586 -0.000000758 -0.000002690 27 6 -0.000000345 0.000000539 -0.000001854 28 6 0.000000326 -0.000000355 -0.000003094 29 6 -0.000000558 0.000000915 -0.000002093 30 6 -0.000000237 0.000000457 -0.000002722 31 6 -0.000000711 0.000000799 -0.000002941 32 1 0.000000498 -0.000000708 -0.000000571 33 1 0.000000549 -0.000000784 0.000000853 34 1 0.000000912 -0.000001295 0.000001076 35 1 -0.000000725 0.000001041 -0.000001282 36 1 -0.000000576 0.000000825 -0.000000879 37 1 -0.000000227 0.000000350 -0.000002033 38 1 -0.000000583 0.000000799 0.000001252 39 1 -0.000001129 0.000001590 0.000001286 40 1 0.000000436 -0.000000639 0.000001914 41 1 -0.000001407 0.000001979 0.000002193 42 1 0.000001006 -0.000001471 0.000002994 43 1 0.000001477 -0.000002076 -0.000002132 44 1 -0.000000541 0.000000710 0.000004117 45 1 0.000001023 -0.000001417 -0.000002929 46 1 -0.000000628 0.000000889 -0.000001386 47 1 0.000000542 -0.000000758 -0.000003446 48 1 -0.000001102 0.000001559 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000019 Search for a local minimum. Step number 136 out of a maximum of 270 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 136 DE= 2.77D-11 DEPred=-1.52D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.48486777D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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-3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D92 -2.95032 -0.00000 0.00000 -0.00002 -0.00002 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.764119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634583 2.626973 2 9 0 -3.562403 -1.015005 1.752417 3 9 0 -6.953956 -0.905619 -1.479337 4 8 0 -0.769885 0.274439 -1.204624 5 7 0 -2.137359 1.986085 0.763360 6 7 0 1.555961 -1.068995 0.257763 7 7 0 -1.854330 2.696427 -0.350198 8 7 0 -3.725123 3.485988 0.631383 9 7 0 8.612486 0.930532 -1.744903 10 6 0 -1.497533 -0.216568 -0.102425 11 6 0 -0.873330 -1.583181 0.304559 12 6 0 -1.380417 0.793588 1.067058 13 6 0 -2.971689 -0.418607 -0.466269 14 6 0 -0.802346 -2.536692 -0.889504 15 6 0 0.488941 -1.406927 0.914056 16 6 0 -3.934270 -0.801762 0.468427 17 6 0 -3.417879 -0.209596 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972023 0.160019 20 6 0 -4.752568 -0.369360 -2.133838 21 6 0 -3.259368 2.458851 1.324987 22 6 0 2.411237 -1.234790 2.402465 23 6 0 -5.660623 -0.748171 -1.155035 24 6 0 3.942459 -0.572231 0.492001 25 6 0 -2.835262 3.584359 -0.383838 26 6 0 5.139128 -0.645826 1.221785 27 6 0 3.981918 -0.108079 -0.832031 28 6 0 6.341867 -0.258884 0.652611 29 6 0 5.179308 0.280024 -1.412984 30 6 0 6.366939 0.207621 -0.670678 31 6 0 7.604554 0.605883 -1.262797 32 1 0 -1.531691 -2.009322 1.068487 33 1 0 -0.329690 1.063323 1.196413 34 1 0 -1.763221 0.383643 2.000273 35 1 0 -0.133371 -2.135598 -1.652293 36 1 0 -1.793936 -2.674852 -1.328523 37 1 0 -0.424942 -3.511903 -0.571106 38 1 0 -0.984561 1.224265 -1.279135 39 1 0 -2.686332 0.080453 -2.518305 40 1 0 -5.988808 -1.266229 0.920298 41 1 0 -5.089205 -0.205160 -3.151718 42 1 0 -3.685220 2.035943 2.223800 43 1 0 3.094480 -1.210493 3.240060 44 1 0 -2.900088 4.327751 -1.166252 45 1 0 5.136998 -1.019420 2.240755 46 1 0 3.056251 -0.054372 -1.394960 47 1 0 7.263715 -0.320131 1.221974 48 1 0 5.202764 0.640882 -2.436309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546376 4.266722 6.301646 0.000000 5 N 4.998359 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819726 7 N 5.870424 4.594913 6.344752 2.787847 1.350814 8 N 7.094306 4.641350 5.845230 4.734808 2.188177 9 N 9.345413 12.815782 15.676610 9.420787 11.088947 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373020 2.395639 3.814175 12 C 3.593830 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391448 2.828924 4.996972 15 C 1.749286 4.155699 7.834306 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254464 9.944074 4.298826 5.637189 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558640 21 C 5.883524 3.513147 5.730085 4.167508 1.340835 22 C 1.712617 6.012923 10.143154 5.040674 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078320 5.079524 6.601727 25 C 7.016869 5.123130 6.190610 3.986859 2.087489 26 C 4.703081 8.725509 12.393798 6.453742 7.751411 27 C 4.966722 8.026123 10.984007 4.781712 6.661557 28 C 6.077430 9.993790 13.481186 7.369584 8.772082 29 C 6.285474 9.386925 12.191236 5.952843 7.821811 30 C 6.759674 10.293591 13.391769 7.157081 8.805821 31 C 8.184273 11.679885 14.638366 8.381197 10.045653 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242701 3.883171 7.410619 2.565363 2.075257 34 H 3.292171 2.292314 6.380722 3.357084 2.058581 35 H 4.400373 4.960447 6.932758 2.532555 5.180697 36 H 4.822502 3.921066 5.456989 3.124476 5.120376 37 H 3.893434 4.634319 7.088415 3.854441 5.911095 38 H 5.145693 4.566169 6.341149 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331557 3.834335 40 H 6.972103 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199761 2.600922 4.762112 5.370548 42 H 5.779743 3.089591 5.748969 4.832822 2.128672 43 H 2.449532 6.823884 11.105707 6.074007 6.612435 44 H 7.958805 6.123915 6.627219 4.579146 3.128667 45 H 4.435732 8.713097 12.650818 6.959595 8.008247 46 H 4.892907 7.391574 10.046691 3.844953 5.982926 47 H 6.781245 10.861355 14.483854 8.413121 9.690673 48 H 7.109331 9.854721 12.292002 6.109326 8.119412 6 7 8 9 10 6 N 0.000000 7 N 5.116454 0.000000 8 N 6.984075 2.255388 0.000000 9 N 7.602850 10.705971 12.821610 0.000000 10 C 3.190641 2.945206 4.382870 10.306603 0.000000 11 C 2.483552 4.439157 5.825462 10.024956 1.556566 12 C 3.570222 2.419505 3.596731 10.381906 1.549781 13 C 4.631074 3.311404 4.125332 11.732357 1.531776 14 C 3.005323 5.364984 6.865012 10.069380 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500765 4.151340 4.295939 12.857711 2.570215 17 C 5.440478 3.593331 4.419211 12.084301 2.544848 18 C 1.375787 5.981905 7.792367 6.859242 4.381877 19 C 6.831903 5.041407 4.743077 14.145612 3.860761 20 C 6.782830 4.580416 4.854462 13.433751 3.839953 21 C 6.063997 2.199277 1.324018 12.357221 3.507055 22 C 2.314893 6.420800 7.942127 7.768189 4.752866 23 C 7.360571 5.196237 4.986537 14.383589 4.326882 24 C 2.448881 6.707919 8.676426 5.391770 5.483918 25 C 6.430256 1.323549 1.353590 11.829887 4.039277 26 C 3.734635 7.908871 9.797725 4.832220 6.781082 27 C 2.827769 6.493012 8.628869 4.832619 5.528877 28 C 4.870019 8.770241 10.740987 3.509771 7.875790 29 C 4.211875 7.512694 9.682279 3.509992 6.822344 30 C 5.063325 8.595703 10.690779 2.592111 7.896377 31 C 6.457771 9.730041 11.842488 1.163507 9.212540 32 H 3.327924 4.925528 5.933012 10.929877 2.141534 33 H 2.997253 2.717270 4.209219 9.414429 2.165401 34 H 4.020382 3.298785 3.917584 11.044489 2.202768 35 H 2.764018 5.292033 7.051105 9.268212 2.818813 36 H 4.039417 5.459982 6.747345 11.021152 2.763029 37 H 3.252506 6.374583 7.829920 10.138448 3.497048 38 H 3.751713 1.945940 4.034371 9.612831 1.929712 39 H 5.198541 3.498033 4.753661 11.357115 2.708863 40 H 7.576370 5.866064 5.271746 15.004227 4.724330 41 H 7.518577 5.170313 5.458676 13.820465 4.711520 42 H 6.401244 3.227051 2.154068 12.969430 3.907826 43 H 3.358744 7.255666 8.681539 7.738361 5.765994 44 H 7.142063 2.102564 2.149591 12.017291 4.873369 45 H 4.093720 8.330619 10.071046 5.636205 7.081812 46 H 2.451902 5.724704 7.913738 5.653692 4.736445 47 H 5.836862 9.731910 11.644307 3.490802 8.861390 48 H 4.845707 7.640661 9.859641 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560169 3.635873 1.395881 3.610501 4.890128 18 C 3.665094 4.402295 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852869 5.828859 20 C 4.740003 4.792660 2.440234 4.674393 6.151392 21 C 4.803382 2.523903 3.401635 5.991359 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183837 6.521674 24 C 4.924325 5.525320 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006138 6.469599 6.135780 26 C 6.153828 6.678347 8.287733 6.582859 4.722099 27 C 5.200115 5.759703 6.970141 5.365692 4.115424 28 C 7.343975 7.804686 9.381883 7.655476 5.970184 29 C 6.561701 7.031667 8.235479 6.632353 5.500952 30 C 7.521938 7.961445 9.361833 7.679700 6.298334 31 C 8.895119 9.284028 10.655561 8.982823 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075426 35 H 2.163787 4.186899 3.522891 1.090986 2.739413 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612733 4.906706 40 H 5.162142 5.049916 3.426957 5.638159 6.479279 41 H 5.623023 5.705320 3.426524 5.378737 7.006459 42 H 4.968730 2.862450 3.710851 6.237998 5.567082 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419514 4.448301 4.798231 7.183153 6.978520 45 H 6.339615 6.865949 8.569700 6.883055 4.849198 46 H 4.546123 5.144375 6.109927 4.615861 3.708375 47 H 8.285436 8.716959 10.374168 8.627446 6.868297 48 H 7.026929 7.458898 8.474979 6.967850 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438137 4.091322 6.838666 4.145965 4.710827 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085135 25 C 4.601329 4.081832 7.278773 5.196782 4.729741 26 C 9.105955 9.076189 2.508231 10.472752 10.449033 27 C 8.052230 7.459987 2.478453 9.349484 8.834830 28 C 10.292114 10.056603 3.777494 11.648711 11.439536 29 C 9.368418 8.618611 3.758438 10.645431 9.979153 30 C 10.413035 9.855471 4.267171 11.730558 11.230191 31 C 11.752577 11.064296 5.695749 13.053185 12.426114 32 H 2.755115 3.855747 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610866 5.446873 5.718829 34 H 2.909500 4.161986 4.710944 4.189729 5.156945 35 H 4.552297 3.809446 4.074757 5.574061 4.968749 36 H 3.364302 2.985233 5.339776 4.150914 3.836317 37 H 4.554215 4.615817 4.323922 5.523068 5.571899 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346032 4.591592 7.107801 3.979074 5.090552 43 H 7.566527 8.278669 2.219612 8.921002 9.547903 44 H 5.482118 4.606834 7.994560 5.956903 5.141085 45 H 9.245345 9.484004 2.740934 10.617539 10.833428 46 H 7.273114 6.486975 2.665757 8.524223 7.850021 47 H 11.233639 11.093887 4.655401 12.600036 12.476176 48 H 9.695571 8.687906 4.628097 10.914055 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711849 8.834451 0.000000 24 C 7.857966 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229553 7.998864 0.000000 26 C 8.954575 3.030227 11.058679 1.403573 9.168609 27 C 7.979855 3.768086 9.669159 1.403586 7.765882 28 C 10.001094 4.411828 12.147705 2.425106 10.003221 29 C 9.135372 4.951215 10.891640 2.425923 8.729897 30 C 10.085460 5.212708 12.075197 2.799659 9.806382 31 C 11.320554 6.617610 13.334542 4.228264 10.891908 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628444 3.889821 34 H 2.645932 4.495240 5.140692 5.978576 4.132535 35 H 6.304365 4.871093 5.720379 4.863590 6.451907 36 H 5.961838 5.803235 4.323594 6.375073 6.415178 37 H 6.875976 4.698008 5.949079 5.370853 7.496775 38 H 3.671566 5.579657 5.076560 5.535327 3.129966 39 H 4.555880 7.206181 3.375134 7.309501 4.105543 40 H 4.635713 8.529863 2.164046 9.964694 5.930752 41 H 5.521426 9.389660 2.146654 9.745890 5.205945 42 H 1.080771 6.920723 4.803127 8.245192 3.149571 43 H 7.583072 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778033 8.577883 1.081206 45 H 9.134329 2.739033 11.322260 2.164496 9.572889 46 H 7.321301 4.028630 8.747732 2.148060 6.998047 47 H 10.884329 5.077076 13.148076 3.409862 10.945913 48 H 9.437163 5.892749 11.026528 3.411013 8.802645 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729730 4.906805 6.823022 6.145858 7.004505 34 H 7.021985 6.424201 8.241449 7.736910 8.559466 35 H 6.187002 4.660393 7.124840 5.840981 6.979131 36 H 7.660836 6.339978 8.715107 7.573940 8.679936 37 H 6.510586 5.574451 7.607188 6.818731 7.744315 38 H 6.873966 5.161488 7.720616 6.237210 7.446364 39 H 8.703653 6.880743 9.574875 7.945430 9.240758 40 H 11.149294 10.189570 12.374649 11.513554 12.544637 41 H 11.132857 9.363527 12.047622 10.425975 11.728988 42 H 9.277125 8.527599 10.405640 9.741114 10.619165 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750292 8.194529 10.476603 9.040000 10.153760 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319207 3.301866 0.000000 34 H 9.922310 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287979 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050271 2.484131 4.905699 4.855745 1.774315 38 H 8.611363 4.033208 2.565754 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621862 3.489766 40 H 13.894251 4.521066 6.126064 4.663047 6.454469 41 H 12.859134 5.806982 6.570256 6.160509 5.525862 42 H 11.902119 4.726162 3.641579 2.544433 6.711296 43 H 6.626893 5.172554 4.590389 5.260761 5.933799 44 H 11.144915 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842918 5.942487 7.045526 6.646688 46 H 4.597876 5.562339 4.407840 5.911580 3.817252 47 H 2.673530 8.957460 7.718445 9.087718 8.140898 48 H 2.673378 8.041148 6.631981 8.262831 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131079 4.670170 2.395803 0.000000 40 H 4.963704 6.182551 6.006875 4.954179 0.000000 41 H 4.503578 6.272914 4.732644 2.501316 4.303076 42 H 6.195768 7.015662 4.496991 5.225828 4.232018 43 H 6.849301 5.675192 6.556657 8.260938 9.374995 44 H 7.091287 8.242616 3.648782 4.462430 6.722090 45 H 7.969821 6.712243 7.409267 9.222953 11.206608 46 H 5.513225 4.975134 4.239870 5.852978 9.414994 47 H 9.700041 8.515749 8.756412 10.637367 13.289675 48 H 7.821451 7.238486 6.321580 7.909402 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990818 0.000000 43 H 10.432556 7.585280 0.000000 44 H 5.411246 4.166686 9.274836 0.000000 45 H 11.589521 9.336330 2.281884 10.236928 0.000000 46 H 8.334110 7.931726 4.777184 7.398195 4.298749 47 H 13.104847 11.244284 4.716771 11.428443 2.459643 48 H 10.351436 10.132081 6.331952 8.992344 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054797609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512148439 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001076 -0.000001684 -0.000001491 2 9 0.000000725 -0.000001162 0.000000964 3 9 -0.000000669 0.000000880 0.000002598 4 8 -0.000000518 0.000000635 0.000000396 5 7 0.000000358 -0.000000712 0.000002513 6 7 0.000000233 -0.000000013 -0.000001359 7 7 -0.000000136 0.000000209 0.000002526 8 7 0.000000525 -0.000000339 0.000003980 9 7 -0.000000913 0.000001149 -0.000003216 10 6 0.000000086 -0.000000120 0.000000691 11 6 0.000000091 -0.000000020 -0.000000603 12 6 0.000000621 -0.000000646 0.000001223 13 6 -0.000000230 0.000000301 0.000000882 14 6 -0.000000356 0.000000426 -0.000001302 15 6 0.000000505 -0.000000702 -0.000000848 16 6 0.000000083 -0.000000396 0.000001422 17 6 -0.000000805 0.000001081 0.000001439 18 6 0.000000256 -0.000000814 -0.000001964 19 6 0.000000214 -0.000000141 0.000001881 20 6 -0.000001001 0.000001315 0.000001975 21 6 0.000000613 -0.000000955 0.000002913 22 6 0.000001166 -0.000001566 -0.000001724 23 6 -0.000000459 0.000000765 0.000001982 24 6 0.000000379 -0.000000263 -0.000002054 25 6 -0.000000598 0.000000346 0.000003639 26 6 0.000000638 -0.000000794 -0.000002689 27 6 -0.000000427 0.000000613 -0.000002003 28 6 0.000000177 -0.000000548 -0.000002637 29 6 -0.000000831 0.000000897 -0.000002165 30 6 -0.000000424 0.000000492 -0.000002776 31 6 -0.000000148 0.000000909 -0.000003177 32 1 0.000000541 -0.000000687 -0.000000574 33 1 0.000000533 -0.000000750 0.000000901 34 1 0.000000874 -0.000001355 0.000001007 35 1 -0.000000713 0.000001062 -0.000001273 36 1 -0.000000555 0.000000838 -0.000000858 37 1 -0.000000245 0.000000379 -0.000002018 38 1 -0.000000581 0.000000859 0.000001286 39 1 -0.000001086 0.000001568 0.000001324 40 1 0.000000419 -0.000000638 0.000001925 41 1 -0.000001427 0.000001977 0.000002157 42 1 0.000001019 -0.000001380 0.000002922 43 1 0.000001520 -0.000002054 -0.000002148 44 1 -0.000000505 0.000000718 0.000004075 45 1 0.000001018 -0.000001438 -0.000002959 46 1 -0.000000580 0.000000905 -0.000001374 47 1 0.000000629 -0.000000765 -0.000003435 48 1 -0.000001093 0.000001620 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004075 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000067 Search for a local minimum. Step number 137 out of a maximum of 270 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 137 DE= -8.64D-12 DEPred=-5.76D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.98365741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007439 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00001 -0.00001 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00002 0.00002 3.00597 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00002 0.00002 1.06780 D12 3.13577 0.00000 0.00000 0.00002 0.00002 3.13578 D13 1.94645 0.00000 0.00000 0.00003 0.00003 1.94648 D14 -2.25699 0.00000 0.00000 0.00004 0.00004 -2.25695 D15 -0.18901 0.00000 0.00000 0.00004 0.00004 -0.18897 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00002 -0.00002 -2.99361 D19 0.15652 0.00000 0.00000 -0.00002 -0.00002 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00002 0.00002 -0.93554 D31 1.22203 0.00000 0.00000 0.00002 0.00002 1.22206 D32 -3.01103 0.00000 0.00000 0.00002 0.00002 -3.01101 D33 -3.00616 0.00000 0.00000 0.00002 0.00002 -3.00614 D34 -0.84856 0.00000 0.00000 0.00002 0.00002 -0.84854 D35 1.20155 0.00000 0.00000 0.00002 0.00002 1.20157 D36 1.16988 0.00000 0.00000 0.00002 0.00002 1.16990 D37 -2.95571 0.00000 0.00000 0.00002 0.00002 -2.95569 D38 -0.90560 -0.00000 0.00000 0.00002 0.00002 -0.90558 D39 1.23685 0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00001 -0.00001 -0.84423 D41 -2.95442 0.00000 0.00000 -0.00001 -0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00001 -0.00001 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88567 D46 -2.96673 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00001 0.00001 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 0.00000 0.00001 0.00001 1.11582 D55 -0.98269 -0.00000 0.00000 0.00001 0.00001 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00001 0.00001 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00001 0.00001 -1.05331 D58 3.13138 -0.00000 0.00000 0.00001 0.00001 3.13138 D59 1.03896 -0.00000 0.00000 0.00001 0.00001 1.03897 D60 -3.12169 0.00000 0.00000 0.00001 0.00001 -3.12168 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06301 D62 -1.02941 0.00000 0.00000 0.00001 0.00001 -1.02940 D63 1.87955 0.00000 0.00000 0.00005 0.00005 1.87960 D64 -1.25062 0.00000 0.00000 0.00005 0.00005 -1.25057 D65 -2.23749 0.00000 0.00000 0.00005 0.00005 -2.23744 D66 0.91553 0.00000 0.00000 0.00005 0.00005 0.91558 D67 -0.15485 0.00000 0.00000 0.00005 0.00005 -0.15481 D68 2.99816 0.00000 0.00000 0.00005 0.00005 2.99821 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96711 0.00000 0.00000 0.00004 0.00004 -2.96707 D90 0.17656 0.00000 0.00000 0.00004 0.00004 0.17660 D91 0.18918 0.00000 0.00000 0.00005 0.00005 0.18923 D92 -2.95034 0.00000 0.00000 0.00005 0.00005 -2.95029 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.705809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761135 -1.634670 2.626959 2 9 0 -3.562389 -1.014962 1.752439 3 9 0 -6.953986 -0.905583 -1.479268 4 8 0 -0.769891 0.274371 -1.204675 5 7 0 -2.137302 1.986083 0.763302 6 7 0 1.555944 -1.069009 0.257763 7 7 0 -1.854287 2.696392 -0.350280 8 7 0 -3.725016 3.486040 0.631350 9 7 0 8.612441 0.930683 -1.744842 10 6 0 -1.497529 -0.216601 -0.102452 11 6 0 -0.873343 -1.583213 0.304554 12 6 0 -1.380378 0.793576 1.067010 13 6 0 -2.971695 -0.418623 -0.466270 14 6 0 -0.802367 -2.536746 -0.889494 15 6 0 0.488929 -1.406968 0.914052 16 6 0 -3.934269 -0.801739 0.468451 17 6 0 -3.417900 -0.209635 -1.772297 18 6 0 2.655401 -0.964893 1.078216 19 6 0 -5.274562 -0.971981 0.160065 20 6 0 -4.752598 -0.369381 -2.133814 21 6 0 -3.259274 2.458900 1.324958 22 6 0 2.411230 -1.234863 2.402457 23 6 0 -5.660645 -0.748151 -1.154989 24 6 0 3.942439 -0.572230 0.492010 25 6 0 -2.835190 3.584358 -0.383905 26 6 0 5.139118 -0.645888 1.221773 27 6 0 3.981882 -0.107982 -0.831989 28 6 0 6.341850 -0.258909 0.652613 29 6 0 5.179267 0.280159 -1.412928 30 6 0 6.366907 0.207696 -0.670642 31 6 0 7.604517 0.605998 -1.262747 32 1 0 -1.531709 -2.009334 1.068488 33 1 0 -0.329645 1.063293 1.196348 34 1 0 -1.763180 0.383653 2.000236 35 1 0 -0.133378 -2.135676 -1.652283 36 1 0 -1.793957 -2.674894 -1.328518 37 1 0 -0.424984 -3.511958 -0.571076 38 1 0 -0.984553 1.224200 -1.279199 39 1 0 -2.686357 0.080382 -2.518319 40 1 0 -5.988810 -1.266156 0.920360 41 1 0 -5.089246 -0.205199 -3.151693 42 1 0 -3.685111 2.036028 2.223794 43 1 0 3.094477 -1.210581 3.240050 44 1 0 -2.900016 4.327736 -1.166333 45 1 0 5.136997 -1.019563 2.240714 46 1 0 3.056209 -0.054229 -1.394902 47 1 0 7.263706 -0.320204 1.221959 48 1 0 5.202712 0.641094 -2.436226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546416 4.266725 6.301644 0.000000 5 N 4.998401 3.466343 6.049074 2.944945 0.000000 6 N 2.562184 5.332384 8.686939 3.058252 4.819670 7 N 5.870476 4.594909 6.344744 2.787847 1.350815 8 N 7.094342 4.641369 5.845280 4.734825 2.188177 9 N 9.345410 12.815733 15.676609 9.420758 11.088807 10 C 3.816041 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106485 6.373024 2.395640 3.814173 12 C 3.593870 2.915784 6.358913 2.408904 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826778 14 C 3.952685 4.112585 6.391474 2.828917 4.996975 15 C 1.749284 4.155688 7.834307 2.983376 4.293321 16 C 5.234478 1.353656 3.594869 3.737733 3.329862 17 C 6.232858 3.618451 3.615815 2.751074 3.590316 18 C 2.536818 6.254438 9.944072 4.298836 5.637147 19 C 6.553958 2.338597 2.347826 4.869082 4.353899 20 C 7.393725 4.115377 2.358401 4.140008 4.558647 21 C 5.883555 3.513166 5.730124 4.167521 1.340834 22 C 1.712618 6.012904 10.143150 5.040706 5.809515 23 C 7.505219 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622804 11.078319 5.079521 6.601653 25 C 7.016916 5.123137 6.190627 3.986870 2.087490 26 C 4.703081 8.725482 12.393798 6.453752 7.751371 27 C 4.966720 8.026077 10.984005 4.781678 6.661417 28 C 6.077429 9.993758 13.481186 7.369584 8.772016 29 C 6.285471 9.386876 12.191235 5.952805 7.821658 30 C 6.759671 10.293548 13.391768 7.157061 8.805704 31 C 8.184270 11.679839 14.638366 8.381173 10.045523 32 H 2.797559 2.362251 6.091832 3.311034 4.052560 33 H 3.242754 3.883171 7.410620 2.565371 2.075258 34 H 3.292199 2.292309 6.380717 3.357084 2.058581 35 H 4.400350 4.960468 6.932803 2.532553 5.180700 36 H 4.822485 3.921100 5.457022 3.124453 5.120381 37 H 3.893394 4.634330 7.088432 3.854438 5.911095 38 H 5.145740 4.566170 6.341146 0.976631 2.465990 39 H 6.426546 4.495174 4.501601 2.331552 3.834344 40 H 6.972091 2.577396 2.611474 5.841756 5.043396 41 H 8.346446 5.199761 2.600923 4.762110 5.370556 42 H 5.779764 3.089624 5.749025 4.832840 2.128672 43 H 2.449534 6.823864 11.105701 6.074044 6.612447 44 H 7.958855 6.123919 6.627234 4.579156 3.128668 45 H 4.435730 8.713079 12.650815 6.959619 8.008250 46 H 4.892905 7.391522 10.046687 3.844894 5.982747 47 H 6.781244 10.861327 14.483855 8.413130 9.690628 48 H 7.109328 9.854665 12.292001 6.109271 8.119223 6 7 8 9 10 6 N 0.000000 7 N 5.116408 0.000000 8 N 6.984023 2.255387 0.000000 9 N 7.602851 10.705836 12.821428 0.000000 10 C 3.190620 2.945204 4.382889 10.306562 0.000000 11 C 2.483552 4.439153 5.825476 10.024958 1.556564 12 C 3.570167 2.419506 3.596733 10.381799 1.549781 13 C 4.631063 3.311401 4.125368 11.732331 1.531777 14 C 3.005342 5.364981 6.865041 10.069424 2.546715 15 C 1.297479 4.891499 6.463651 8.861477 2.529085 16 C 5.500752 4.151334 4.295972 12.857679 2.570217 17 C 5.440477 3.593329 4.419259 12.084295 2.544849 18 C 1.375786 5.981880 7.792318 6.859242 4.381866 19 C 6.831894 5.041398 4.743116 14.145588 3.860763 20 C 6.782833 4.580412 4.854517 13.433753 3.839954 21 C 6.063941 2.199276 1.324018 12.357053 3.507071 22 C 2.314894 6.420823 7.942120 7.768185 4.752876 23 C 7.360569 5.196230 4.986586 14.383581 4.326883 24 C 2.448881 6.707859 8.676339 5.391769 5.483896 25 C 6.430211 1.323550 1.353589 11.829725 4.039287 26 C 3.734632 7.908849 9.797668 4.832221 6.781072 27 C 2.827774 6.492875 8.628710 4.832618 5.528831 28 C 4.870017 8.770192 10.740898 3.509773 7.875772 29 C 4.211879 7.512542 9.682097 3.509990 6.822297 30 C 5.063326 8.595595 10.690633 2.592111 7.896342 31 C 6.457772 9.729918 11.842321 1.163507 9.212502 32 H 3.327926 4.925527 5.933028 10.929881 2.141532 33 H 2.997182 2.717279 4.209213 9.414302 2.165402 34 H 4.020326 3.298786 3.917583 11.044382 2.202764 35 H 2.764031 5.292034 7.051137 9.268251 2.818818 36 H 4.039430 5.459973 6.747383 11.021190 2.763026 37 H 3.252546 6.374580 7.829943 10.138532 3.497047 38 H 3.751691 1.945939 4.034384 9.612767 1.929711 39 H 5.198543 3.498035 4.753708 11.357117 2.708860 40 H 7.576360 5.866055 5.271779 15.004198 4.724332 41 H 7.518584 5.170310 5.458735 13.820480 4.711521 42 H 6.401187 3.227050 2.154067 12.969258 3.907847 43 H 3.358744 7.255699 8.681535 7.738352 5.766007 44 H 7.142022 2.102564 2.149592 12.017126 4.873378 45 H 4.093712 8.330643 10.071037 5.636207 7.081815 46 H 2.451912 5.724519 7.913546 5.653691 4.736383 47 H 5.836859 9.731884 11.644240 3.490804 8.861379 48 H 4.845713 7.640462 9.859416 3.491150 7.146704 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905514 3.061298 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163359 3.070125 1.395359 3.829239 4.486597 17 C 3.560168 3.635875 1.395881 3.610512 4.890132 18 C 3.665093 4.402255 5.860722 4.277705 2.217201 19 C 4.445808 4.370859 2.449835 4.852895 5.828854 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803392 2.523904 3.401667 5.991382 5.400260 22 C 3.912923 4.502697 6.154001 4.781113 2.437255 23 C 5.074038 5.063091 2.795241 5.183862 6.521674 24 C 4.924326 5.525254 6.981916 5.317994 3.577938 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153824 6.678311 8.287727 6.582859 4.722095 27 C 5.200120 5.759587 6.970114 5.365747 4.115427 28 C 7.343973 7.804631 9.381873 7.655487 5.970182 29 C 6.561706 7.031545 8.235451 6.632412 5.500955 30 C 7.521939 7.961351 9.361812 7.679736 6.298334 31 C 8.895121 9.283926 10.655538 8.982864 7.708571 32 H 1.094815 2.806993 2.638068 2.154946 2.114160 33 H 2.845154 1.092482 3.455547 4.187419 2.617622 34 H 2.745125 1.088800 2.861434 4.219292 3.075405 35 H 2.163787 4.186894 3.522917 1.090987 2.739408 36 H 2.169382 4.235550 2.687247 1.093196 3.442140 37 H 2.165134 4.704649 4.008172 1.093090 2.733464 38 H 3.225246 2.418018 2.703415 3.785468 3.728880 39 H 3.744754 3.881857 2.131040 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638188 6.479273 41 H 5.623025 5.705322 3.426524 5.378753 7.006466 42 H 4.968745 2.862452 3.710892 6.238031 5.567069 43 H 4.949706 5.363122 7.152793 5.830715 3.498244 44 H 6.419520 4.448304 4.798245 7.183166 6.978523 45 H 6.339605 6.865947 8.569701 6.883029 4.849190 46 H 4.546132 5.144228 6.109891 4.615944 3.708382 47 H 8.285432 8.716920 10.374162 8.627446 6.868294 48 H 7.026938 7.458752 8.474943 6.967928 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619833 6.751357 0.000000 19 C 1.385809 2.786106 7.982942 0.000000 20 C 2.761951 1.391988 8.096309 2.428467 0.000000 21 C 3.438167 4.091360 6.838612 4.145998 4.710870 22 C 6.647807 7.242819 1.373360 8.010545 8.523335 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880087 7.709290 1.467750 9.231636 9.085140 25 C 4.601341 4.081858 7.278741 5.196793 4.729766 26 C 9.105940 9.076195 2.508231 10.472740 10.449041 27 C 8.052199 7.459979 2.478454 9.349461 8.834830 28 C 10.292095 10.056607 3.777494 11.648695 11.439543 29 C 9.368385 8.618603 3.758438 10.645407 9.979154 30 C 10.413007 9.855468 4.267171 11.730537 11.230195 31 C 11.752547 11.064292 5.695749 13.053163 12.426117 32 H 2.755110 3.855735 4.315419 3.988770 4.828903 33 H 4.123288 4.468839 3.610816 5.446873 5.718833 34 H 2.909493 4.161982 4.710897 4.189723 5.156942 35 H 4.552326 3.809478 4.074758 5.574097 4.968788 36 H 3.364334 2.985236 5.339780 4.150952 3.836332 37 H 4.554227 4.615822 4.323942 5.523084 5.571909 38 H 3.982403 2.867090 4.857860 5.029797 4.179477 39 H 3.355029 1.084350 6.523959 3.870403 2.149298 40 H 2.154308 3.869912 8.650900 1.083854 3.414734 41 H 3.846462 2.167060 8.857134 3.404415 1.084604 42 H 3.346077 4.591639 7.107739 3.979127 5.090606 43 H 7.566518 8.278682 2.219612 8.920990 9.547912 44 H 5.482127 4.606857 7.994534 5.956912 5.141108 45 H 9.245336 9.484013 2.740932 10.617528 10.833435 46 H 7.273076 6.486961 2.665758 8.524197 7.850017 47 H 11.233624 11.093895 4.655401 12.600023 12.476185 48 H 9.695532 8.687893 4.628098 10.914028 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852701 0.000000 23 C 4.711888 8.834449 0.000000 24 C 7.857877 2.536433 9.744885 0.000000 25 C 2.089669 7.649420 5.229570 7.998794 0.000000 26 C 8.954515 3.030227 11.058677 1.403574 9.168575 27 C 7.979703 3.768083 9.669151 1.403586 7.765734 28 C 10.001006 4.411826 12.147703 2.425105 10.003156 29 C 9.135202 4.951211 10.891632 2.425922 8.729727 30 C 10.085321 5.212705 12.075191 2.799658 9.806255 31 C 11.320398 6.617606 13.334536 4.228262 10.891761 32 H 4.797434 4.233916 4.856186 5.688927 5.924348 33 H 3.247613 3.774734 6.101613 4.628362 3.889823 34 H 2.645931 4.495228 5.140687 5.978507 4.132535 35 H 6.304389 4.871080 5.720420 4.863604 6.451926 36 H 5.961873 5.803228 4.323625 6.375088 6.415192 37 H 6.875993 4.697996 5.949095 5.370897 7.496787 38 H 3.671576 5.579689 5.076557 5.535305 3.129977 39 H 4.555915 7.206199 3.375134 7.309509 4.105572 40 H 4.635743 8.529846 2.164046 9.964674 5.930760 41 H 5.521469 9.389672 2.146654 9.745903 5.205973 42 H 1.080770 6.920695 4.803183 8.245096 3.149570 43 H 7.583062 1.081193 9.807261 2.945888 8.443071 44 H 3.134987 8.478685 5.778048 8.577818 1.081206 45 H 9.134313 2.739036 11.322258 2.164495 9.572903 46 H 7.321119 4.028626 8.747722 2.148060 6.997857 47 H 10.884261 5.077075 13.148075 3.409861 10.945871 48 H 9.436956 5.892745 11.026518 3.411013 8.802425 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810463 6.134056 8.076501 7.512417 8.386174 33 H 5.729687 4.906659 6.822955 6.145708 7.004391 34 H 7.021942 6.424091 8.241389 7.736793 8.559372 35 H 6.186993 4.660450 7.124843 5.841040 6.979163 36 H 7.660833 6.340023 8.715114 7.573989 8.679966 37 H 6.510598 5.574549 7.607219 6.818834 7.744386 38 H 6.873968 5.161414 7.720602 6.237129 7.446314 39 H 8.703666 6.880742 9.574887 7.945429 9.240763 40 H 11.149276 10.189544 12.374628 11.513526 12.544611 41 H 11.132871 9.363538 12.047638 10.425988 11.729004 42 H 9.277054 8.527448 10.405541 9.740945 10.619021 43 H 2.927947 4.310999 4.259805 5.312143 5.292808 44 H 9.750264 8.194382 10.476544 9.039828 10.153634 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878315 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319086 3.301870 0.000000 34 H 9.922209 2.578395 1.778530 0.000000 35 H 8.218487 3.061680 4.287963 4.726962 0.000000 36 H 9.954892 2.501476 4.742700 4.520648 1.775697 37 H 9.050351 2.484127 4.905690 4.855738 1.774316 38 H 8.611305 4.033207 2.565761 3.473827 3.486037 39 H 10.380501 4.308748 4.507656 4.621858 3.489789 40 H 13.894224 4.521063 6.126064 4.663041 6.454506 41 H 12.859151 5.806970 6.570262 6.160506 5.525902 42 H 11.901960 4.726185 3.641567 2.544433 6.711326 43 H 6.626884 5.172551 4.590407 5.260756 5.933783 44 H 11.144767 6.857488 4.779713 5.184144 7.047419 45 H 4.583159 6.842908 5.942487 7.045515 6.646652 46 H 4.597876 5.562348 4.407656 5.911447 3.817346 47 H 2.673531 8.957457 7.718399 9.087673 8.140888 48 H 2.673378 8.041157 6.631804 8.262694 6.066207 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982524 4.821384 0.000000 39 H 3.131062 4.670168 2.395803 0.000000 40 H 4.963748 6.182569 6.006873 4.954178 0.000000 41 H 4.503586 6.272924 4.732643 2.501318 4.303077 42 H 6.195819 7.015687 4.497003 5.225868 4.232067 43 H 6.849293 5.675176 6.556696 8.260959 9.374975 44 H 7.091297 8.242628 3.648790 4.462458 6.722096 45 H 7.969796 6.712215 7.409294 9.222968 11.206593 46 H 5.513293 4.975267 4.239756 5.852969 9.414966 47 H 9.700039 8.515763 8.756412 10.637382 13.289656 48 H 7.821519 7.238618 6.321469 7.909396 11.838684 41 42 43 44 45 41 H 0.000000 42 H 5.990873 0.000000 43 H 10.432569 7.585253 0.000000 44 H 5.411273 4.166685 9.274865 0.000000 45 H 11.589533 9.336300 2.281895 10.236950 0.000000 46 H 8.334119 7.931552 4.777174 7.398004 4.298750 47 H 13.104864 11.244202 4.716771 11.428408 2.459646 48 H 10.351449 10.131882 6.331940 8.992116 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060320056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517672179 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3343 2804. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001506 -0.000001732 -0.000001035 2 9 0.000001017 -0.000001158 0.000001144 3 9 -0.000000574 0.000000941 0.000002550 4 8 -0.000000560 0.000000993 0.000000873 5 7 0.000000154 -0.000000052 0.000001817 6 7 -0.000000072 -0.000000542 -0.000001364 7 7 -0.000000129 0.000000238 0.000002596 8 7 -0.000000316 -0.000000785 0.000003992 9 7 -0.000000607 0.000001101 -0.000003294 10 6 -0.000000324 0.000000397 0.000000326 11 6 0.000000284 -0.000000689 -0.000000664 12 6 0.000000228 -0.000000927 0.000001032 13 6 -0.000000087 0.000000199 0.000001610 14 6 -0.000000422 0.000000874 -0.000001080 15 6 0.000000248 -0.000000333 -0.000001662 16 6 0.000000484 -0.000000174 0.000000822 17 6 -0.000000739 0.000001156 0.000001427 18 6 0.000001145 -0.000000373 -0.000001439 19 6 -0.000000245 -0.000000148 0.000001497 20 6 -0.000000840 0.000001346 0.000001845 21 6 0.000000510 -0.000000634 0.000003432 22 6 0.000000929 -0.000001486 -0.000002107 23 6 -0.000000632 0.000000504 0.000002466 24 6 -0.000000058 -0.000000408 -0.000002260 25 6 0.000000818 -0.000000102 0.000003474 26 6 0.000000201 -0.000000735 -0.000002757 27 6 -0.000000287 0.000000310 -0.000001295 28 6 0.000000581 -0.000000148 -0.000003555 29 6 -0.000000408 0.000000983 -0.000002180 30 6 -0.000000218 0.000000298 -0.000002464 31 6 -0.000000899 0.000000878 -0.000002925 32 1 0.000000411 -0.000000759 -0.000000537 33 1 0.000000560 -0.000000850 0.000000752 34 1 0.000000997 -0.000001173 0.000001183 35 1 -0.000000763 0.000000988 -0.000001276 36 1 -0.000000606 0.000000800 -0.000000916 37 1 -0.000000187 0.000000273 -0.000002062 38 1 -0.000000558 0.000000701 0.000001187 39 1 -0.000001215 0.000001613 0.000001203 40 1 0.000000482 -0.000000627 0.000001892 41 1 -0.000001369 0.000001976 0.000002248 42 1 0.000000990 -0.000001621 0.000003117 43 1 0.000001372 -0.000002121 -0.000002145 44 1 -0.000000625 0.000000731 0.000004159 45 1 0.000001070 -0.000001389 -0.000002927 46 1 -0.000000688 0.000000896 -0.000001419 47 1 0.000000493 -0.000000742 -0.000003486 48 1 -0.000001053 0.000001515 -0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004159 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000139 Search for a local minimum. Step number 138 out of a maximum of 270 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 138 DE= 1.86D-11 DEPred=-3.71D-11 R=-5.03D-01 Trust test=-5.03D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.39306321D-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: 0.34177 0.65823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004898 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 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2.10851 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 -0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.810583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626968 2 9 0 -3.562398 -1.014989 1.752424 3 9 0 -6.953966 -0.905608 -1.479314 4 8 0 -0.769887 0.274417 -1.204641 5 7 0 -2.137340 1.986085 0.763340 6 7 0 1.555955 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350225 8 7 0 -3.725089 3.486004 0.631372 9 7 0 8.612472 0.930581 -1.744882 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583192 0.304557 12 6 0 -1.380404 0.793584 1.067041 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536710 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934269 -0.801754 0.468435 17 6 0 -3.417886 -0.209610 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972008 0.160035 20 6 0 -4.752578 -0.369368 -2.133830 21 6 0 -3.259338 2.458867 1.324977 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660631 -0.748165 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835239 3.584358 -0.383861 26 6 0 5.139125 -0.645850 1.221780 27 6 0 3.981906 -0.108044 -0.832016 28 6 0 6.341862 -0.258896 0.652611 29 6 0 5.179294 0.280072 -1.412965 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604543 0.605921 -1.262781 32 1 0 -1.531697 -2.009325 1.068488 33 1 0 -0.329675 1.063314 1.196391 34 1 0 -1.763207 0.383647 2.000261 35 1 0 -0.133374 -2.135624 -1.652290 36 1 0 -1.793943 -2.674866 -1.328521 37 1 0 -0.424956 -3.511921 -0.571096 38 1 0 -0.984559 1.224244 -1.279157 39 1 0 -2.686340 0.080428 -2.518310 40 1 0 -5.988809 -1.266204 0.920319 41 1 0 -5.089218 -0.205174 -3.151710 42 1 0 -3.685185 2.035971 2.223797 43 1 0 3.094479 -1.210521 3.240057 44 1 0 -2.900066 4.327746 -1.166280 45 1 0 5.136998 -1.019473 2.240740 46 1 0 3.056237 -0.054319 -1.394938 47 1 0 7.263713 -0.320161 1.221968 48 1 0 5.202746 0.640958 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546390 4.266723 6.301645 0.000000 5 N 4.998373 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870441 4.594911 6.344749 2.787847 1.350815 8 N 7.094318 4.641354 5.845245 4.734813 2.188177 9 N 9.345412 12.815766 15.676610 9.420779 11.088901 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112572 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883534 3.513152 5.730097 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622826 11.078320 5.079524 6.601703 25 C 7.016885 5.123131 6.190615 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751400 27 C 4.966721 8.026108 10.984007 4.781701 6.661510 28 C 6.077430 9.993780 13.481186 7.369585 8.772062 29 C 6.285473 9.386909 12.191236 5.952830 7.821760 30 C 6.759673 10.293577 13.391769 7.157075 8.805783 31 C 8.184272 11.679871 14.638367 8.381190 10.045611 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242719 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932773 2.532555 5.180698 36 H 4.822496 3.921078 5.457000 3.124469 5.120378 37 H 3.893421 4.634324 7.088420 3.854440 5.911095 38 H 5.145709 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089600 5.748987 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958822 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959604 8.008251 46 H 4.892906 7.391557 10.046690 3.844932 5.982864 47 H 6.781244 10.861346 14.483855 8.413125 9.690661 48 H 7.109330 9.854702 12.292002 6.109307 8.119348 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705928 12.821551 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311403 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069395 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593331 4.419226 12.084300 2.544849 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041403 4.743088 14.145605 3.860762 20 C 6.782831 4.580415 4.854479 13.433753 3.839953 21 C 6.063979 2.199277 1.324018 12.357166 3.507060 22 C 2.314894 6.420808 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986552 14.383587 4.326882 24 C 2.448881 6.707900 8.676398 5.391770 5.483911 25 C 6.430242 1.323550 1.353589 11.829835 4.039280 26 C 3.734634 7.908866 9.797709 4.832220 6.781079 27 C 2.827771 6.492966 8.628816 4.832619 5.528862 28 C 4.870018 8.770227 10.740960 3.509772 7.875785 29 C 4.211877 7.512643 9.682218 3.509991 6.822328 30 C 5.063325 8.595669 10.690732 2.592111 7.896366 31 C 6.457772 9.730002 11.842434 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414388 2.165401 34 H 4.020363 3.298785 3.917583 11.044453 2.202767 35 H 2.764023 5.292034 7.051116 9.268225 2.818814 36 H 4.039421 5.459979 6.747357 11.021165 2.763028 37 H 3.252519 6.374582 7.829927 10.138476 3.497047 38 H 3.751706 1.945940 4.034375 9.612811 1.929712 39 H 5.198542 3.498035 4.753677 11.357117 2.708862 40 H 7.576367 5.866061 5.271755 15.004218 4.724331 41 H 7.518579 5.170313 5.458695 13.820471 4.711520 42 H 6.401225 3.227051 2.154068 12.969374 3.907833 43 H 3.358744 7.255678 8.681538 7.738358 5.765998 44 H 7.142050 2.102564 2.149592 12.017239 4.873372 45 H 4.093717 8.330631 10.071047 5.636206 7.081814 46 H 2.451906 5.724640 7.913672 5.653692 4.736424 47 H 5.836861 9.731905 11.644289 3.490803 8.861387 48 H 4.845709 7.640593 9.859565 3.491152 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525298 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722097 27 C 5.200117 5.759663 6.970132 5.365711 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561703 7.031626 8.235470 6.632374 5.500953 30 C 7.521939 7.961414 9.361827 7.679712 6.298334 31 C 8.895120 9.283994 10.655554 8.982837 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865950 8.569701 6.883044 4.849195 46 H 4.546126 5.144324 6.109915 4.615891 3.708377 47 H 8.285434 8.716948 10.374167 8.627445 6.868296 48 H 7.026932 7.458848 8.474967 6.967877 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838649 4.145974 4.710841 22 C 6.647814 7.242812 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081841 7.278763 5.196784 4.729749 26 C 9.105950 9.076192 2.508231 10.472749 10.449036 27 C 8.052220 7.459985 2.478453 9.349476 8.834830 28 C 10.292108 10.056605 3.777494 11.648706 11.439539 29 C 9.368407 8.618609 3.758438 10.645423 9.979154 30 C 10.413026 9.855470 4.267171 11.730551 11.230193 31 C 11.752567 11.064296 5.695749 13.053179 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710928 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107781 3.979090 5.090570 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606841 7.994553 5.956905 5.141093 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273101 6.486970 2.665758 8.524214 7.850020 47 H 11.233635 11.093891 4.655401 12.600032 12.476179 48 H 9.695558 8.687902 4.628098 10.914046 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857937 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998842 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168600 27 C 7.979803 3.768085 9.669157 1.403586 7.765832 28 C 10.001067 4.411828 12.147705 2.425106 10.003203 29 C 9.135315 4.951213 10.891638 2.425923 8.729840 30 C 10.085415 5.212707 12.075196 2.799659 9.806342 31 C 11.320503 6.617609 13.334541 4.228263 10.891861 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628417 3.889822 34 H 2.645932 4.495236 5.140691 5.978553 4.132535 35 H 6.304373 4.871089 5.720392 4.863595 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579668 5.076559 5.535320 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521440 9.389664 2.146654 9.745895 5.205954 42 H 1.080770 6.920714 4.803144 8.245160 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778037 8.577863 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572897 46 H 7.321238 4.028628 8.747729 2.148060 6.997981 47 H 10.884310 5.077076 13.148076 3.409862 10.945903 48 H 9.437092 5.892748 11.026525 3.411013 8.802570 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729717 4.906755 6.823001 6.145807 7.004468 34 H 7.021972 6.424163 8.241430 7.736870 8.559435 35 H 6.186998 4.660414 7.124840 5.841002 6.979142 36 H 7.660834 6.339994 8.715109 7.573957 8.679947 37 H 6.510589 5.574485 7.607197 6.818766 7.744339 38 H 6.873968 5.161463 7.720613 6.237183 7.446348 39 H 8.703658 6.880743 9.574879 7.945430 9.240760 40 H 11.149288 10.189561 12.374642 11.513544 12.544629 41 H 11.132862 9.363531 12.047628 10.425980 11.728994 42 H 9.277103 8.527548 10.405609 9.741058 10.619118 43 H 2.927947 4.311004 4.259807 5.312149 5.292813 44 H 9.750286 8.194480 10.476587 9.039943 10.153720 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859141 5.806977 6.570258 6.160508 5.525875 42 H 11.902067 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590396 5.260759 5.933794 44 H 11.144868 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842914 5.942490 7.045524 6.646675 46 H 4.597876 5.562342 4.407776 5.911534 3.817286 47 H 2.673531 8.957458 7.718432 9.087704 8.140894 48 H 2.673378 8.041151 6.631920 8.262784 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131073 4.670168 2.395804 0.000000 40 H 4.963719 6.182558 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556670 8.260945 9.374988 44 H 7.091290 8.242620 3.648785 4.462440 6.722091 45 H 7.969811 6.712231 7.409278 9.222958 11.206603 46 H 5.513250 4.975181 4.239830 5.852975 9.414984 47 H 9.700039 8.515752 8.756414 10.637373 13.289669 48 H 7.821475 7.238532 6.321543 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336323 2.281889 10.236939 0.000000 46 H 8.334113 7.931666 4.777180 7.398129 4.298749 47 H 13.104854 11.244259 4.716771 11.428436 2.459644 48 H 10.351441 10.132013 6.331947 8.992267 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056534542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513885762 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2258 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001209 -0.000001698 -0.000001363 2 9 0.000000801 -0.000001146 0.000000928 3 9 -0.000000679 0.000000893 0.000002576 4 8 -0.000000543 0.000000793 0.000000572 5 7 0.000000414 -0.000000501 0.000002174 6 7 0.000000130 -0.000000159 -0.000001333 7 7 -0.000000245 0.000000131 0.000002671 8 7 0.000000247 -0.000000362 0.000003884 9 7 -0.000000753 0.000001176 -0.000003267 10 6 -0.000000046 0.000000062 0.000000542 11 6 0.000000158 -0.000000209 -0.000000552 12 6 0.000000445 -0.000000664 0.000001142 13 6 -0.000000217 0.000000258 0.000001108 14 6 -0.000000380 0.000000541 -0.000001230 15 6 0.000000438 -0.000000606 -0.000001122 16 6 0.000000283 -0.000000342 0.000001346 17 6 -0.000000787 0.000001097 0.000001440 18 6 0.000000483 -0.000000701 -0.000001752 19 6 0.000000095 -0.000000146 0.000001810 20 6 -0.000000935 0.000001330 0.000001920 21 6 0.000000658 -0.000000921 0.000003078 22 6 0.000001115 -0.000001535 -0.000001898 23 6 -0.000000501 0.000000703 0.000002059 24 6 0.000000211 -0.000000318 -0.000002117 25 6 -0.000000149 0.000000208 0.000003611 26 6 0.000000602 -0.000000769 -0.000002713 27 6 -0.000000346 0.000000554 -0.000001846 28 6 0.000000315 -0.000000391 -0.000003040 29 6 -0.000000603 0.000000928 -0.000002115 30 6 -0.000000256 0.000000453 -0.000002706 31 6 -0.000000677 0.000000789 -0.000002962 32 1 0.000000498 -0.000000707 -0.000000576 33 1 0.000000543 -0.000000793 0.000000855 34 1 0.000000910 -0.000001313 0.000001085 35 1 -0.000000714 0.000001048 -0.000001292 36 1 -0.000000580 0.000000827 -0.000000882 37 1 -0.000000226 0.000000347 -0.000002031 38 1 -0.000000569 0.000000770 0.000001249 39 1 -0.000001131 0.000001581 0.000001292 40 1 0.000000421 -0.000000637 0.000001922 41 1 -0.000001407 0.000001973 0.000002202 42 1 0.000000983 -0.000001474 0.000003031 43 1 0.000001470 -0.000002074 -0.000002141 44 1 -0.000000544 0.000000714 0.000004118 45 1 0.000001024 -0.000001425 -0.000002942 46 1 -0.000000619 0.000000898 -0.000001380 47 1 0.000000543 -0.000000758 -0.000003464 48 1 -0.000001092 0.000001575 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004118 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000019 Search for a local minimum. Step number 139 out of a maximum of 270 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 139 DE= -4.96D-11 DEPred=-7.81D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.45784017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86747 0.13253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.679228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626967 2 9 0 -3.562397 -1.014985 1.752426 3 9 0 -6.953969 -0.905605 -1.479308 4 8 0 -0.769887 0.274410 -1.204645 5 7 0 -2.137335 1.986085 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854311 2.696412 -0.350233 8 7 0 -3.725079 3.486009 0.631367 9 7 0 8.612467 0.930596 -1.744877 10 6 0 -1.497532 -0.216582 -0.102436 11 6 0 -0.873335 -1.583195 0.304557 12 6 0 -1.380400 0.793583 1.067037 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536715 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934269 -0.801752 0.468438 17 6 0 -3.417888 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972005 0.160039 20 6 0 -4.752581 -0.369370 -2.133828 21 6 0 -3.259329 2.458872 1.324973 22 6 0 2.411234 -1.234820 2.402461 23 6 0 -5.660632 -0.748163 -1.155015 24 6 0 3.942451 -0.572231 0.492005 25 6 0 -2.835232 3.584358 -0.383868 26 6 0 5.139124 -0.645856 1.221778 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341860 -0.258898 0.652611 29 6 0 5.179290 0.280085 -1.412959 30 6 0 6.366925 0.207653 -0.670663 31 6 0 7.604538 0.605932 -1.262776 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329671 1.063311 1.196385 34 1 0 -1.763203 0.383648 2.000258 35 1 0 -0.133375 -2.135631 -1.652289 36 1 0 -1.793945 -2.674870 -1.328520 37 1 0 -0.424960 -3.511926 -0.571093 38 1 0 -0.984558 1.224238 -1.279162 39 1 0 -2.686342 0.080422 -2.518311 40 1 0 -5.988809 -1.266198 0.920325 41 1 0 -5.089222 -0.205178 -3.151707 42 1 0 -3.685175 2.035979 2.223796 43 1 0 3.094479 -1.210529 3.240056 44 1 0 -2.900057 4.327744 -1.166288 45 1 0 5.136998 -1.019487 2.240736 46 1 0 3.056233 -0.054306 -1.394933 47 1 0 7.263712 -0.320167 1.221966 48 1 0 5.202741 0.640978 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058256 4.819703 7 N 5.870445 4.594911 6.344749 2.787847 1.350815 8 N 7.094321 4.641357 5.845251 4.734814 2.188177 9 N 9.345411 12.815761 15.676609 9.420775 11.088887 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513154 5.730101 4.167513 1.340834 22 C 1.712618 6.012914 10.143152 5.040688 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622823 11.078319 5.079523 6.601696 25 C 7.016889 5.123132 6.190618 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026103 10.984006 4.781697 6.661496 28 C 6.077430 9.993777 13.481186 7.369584 8.772056 29 C 6.285472 9.386904 12.191236 5.952826 7.821745 30 C 6.759673 10.293573 13.391768 7.157073 8.805771 31 C 8.184271 11.679866 14.638366 8.381187 10.045598 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932776 2.532554 5.180698 36 H 4.822495 3.921080 5.457002 3.124467 5.120378 37 H 3.893417 4.634325 7.088421 3.854440 5.911095 38 H 5.145713 4.566169 6.341148 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779752 3.089603 5.748992 4.832829 2.128672 43 H 2.449533 6.823875 11.105704 6.074022 6.612440 44 H 7.958826 6.123916 6.627226 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959606 8.008252 46 H 4.892906 7.391551 10.046689 3.844926 5.982847 47 H 6.781244 10.861344 14.483855 8.413126 9.690656 48 H 7.109329 9.854697 12.292001 6.109302 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984054 2.255388 0.000000 9 N 7.602850 10.705914 12.821533 0.000000 10 C 3.190633 2.945205 4.382877 10.306586 0.000000 11 C 2.483552 4.439155 5.825468 10.024957 1.556565 12 C 3.570199 2.419505 3.596732 10.381861 1.549781 13 C 4.631069 3.311403 4.125346 11.732346 1.531776 14 C 3.005331 5.364982 6.865023 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295952 12.857697 2.570216 17 C 5.440478 3.593331 4.419230 12.084298 2.544848 18 C 1.375787 5.981895 7.792346 6.859242 4.381872 19 C 6.831899 5.041403 4.743092 14.145602 3.860762 20 C 6.782831 4.580415 4.854484 13.433752 3.839953 21 C 6.063974 2.199276 1.324018 12.357150 3.507062 22 C 2.314894 6.420809 7.942124 7.768187 4.752870 23 C 7.360570 5.196235 4.986557 14.383586 4.326882 24 C 2.448881 6.707894 8.676390 5.391770 5.483909 25 C 6.430237 1.323550 1.353589 11.829818 4.039281 26 C 3.734634 7.908863 9.797703 4.832220 6.781078 27 C 2.827771 6.492952 8.628800 4.832619 5.528857 28 C 4.870018 8.770221 10.740952 3.509772 7.875783 29 C 4.211877 7.512628 9.682201 3.509991 6.822324 30 C 5.063325 8.595657 10.690718 2.592111 7.896362 31 C 6.457772 9.729989 11.842417 1.163507 9.212524 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997223 2.717273 4.209217 9.414375 2.165401 34 H 4.020359 3.298785 3.917583 11.044443 2.202766 35 H 2.764024 5.292033 7.051118 9.268229 2.818815 36 H 4.039422 5.459978 6.747360 11.021169 2.763028 37 H 3.252523 6.374581 7.829929 10.138484 3.497047 38 H 3.751704 1.945939 4.034376 9.612804 1.929712 39 H 5.198542 3.498035 4.753680 11.357116 2.708862 40 H 7.576366 5.866061 5.271759 15.004215 4.724331 41 H 7.518579 5.170313 5.458700 13.820472 4.711520 42 H 6.401220 3.227051 2.154068 12.969357 3.907834 43 H 3.358744 7.255680 8.681538 7.738357 5.765999 44 H 7.142046 2.102564 2.149592 12.017221 4.873372 45 H 4.093716 8.330632 10.071046 5.636206 7.081815 46 H 2.451906 5.724621 7.913653 5.653692 4.736418 47 H 5.836860 9.731901 11.644282 3.490803 8.861386 48 H 4.845710 7.640573 9.859543 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560168 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401648 5.991368 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525292 6.981923 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678333 8.287731 6.582858 4.722097 27 C 5.200117 5.759652 6.970129 5.365716 4.115426 28 C 7.343974 7.804664 9.381879 7.655480 5.970183 29 C 6.561703 7.031615 8.235467 6.632379 5.500953 30 C 7.521939 7.961405 9.361824 7.679715 6.298334 31 C 8.895120 9.283985 10.655551 8.982841 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968736 2.862451 3.710867 6.238011 5.567077 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865950 8.569701 6.883042 4.849195 46 H 4.546127 5.144310 6.109911 4.615898 3.708378 47 H 8.285434 8.716944 10.374166 8.627445 6.868295 48 H 7.026933 7.458835 8.474963 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091337 6.838644 4.145978 4.710845 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081843 7.278760 5.196786 4.729752 26 C 9.105949 9.076192 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834830 28 C 10.292106 10.056605 3.777494 11.648704 11.439539 29 C 9.368404 8.618608 3.758438 10.645421 9.979153 30 C 10.413023 9.855469 4.267171 11.730549 11.230192 31 C 11.752564 11.064294 5.695749 13.053176 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610845 5.446873 5.718831 34 H 2.909497 4.161985 4.710925 4.189727 5.156945 35 H 4.552309 3.809458 4.074758 5.574076 4.968764 36 H 3.364315 2.985233 5.339778 4.150930 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346049 4.591611 7.107776 3.979095 5.090574 43 H 7.566523 8.278674 2.219612 8.920996 9.547906 44 H 5.482121 4.606843 7.994549 5.956907 5.141095 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273097 6.486969 2.665758 8.524211 7.850019 47 H 11.233633 11.093891 4.655401 12.600031 12.476180 48 H 9.695554 8.687900 4.628098 10.914043 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711865 8.834450 0.000000 24 C 7.857929 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998835 0.000000 26 C 8.954552 3.030227 11.058678 1.403573 9.168596 27 C 7.979789 3.768084 9.669156 1.403586 7.765817 28 C 10.001059 4.411828 12.147704 2.425106 10.003195 29 C 9.135299 4.951213 10.891637 2.425923 8.729823 30 C 10.085401 5.212707 12.075194 2.799659 9.806328 31 C 11.320488 6.617609 13.334539 4.228263 10.891845 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628409 3.889822 34 H 2.645932 4.495235 5.140690 5.978547 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961852 5.803232 4.323606 6.375080 6.415183 37 H 6.875983 4.698003 5.949085 5.370871 7.496780 38 H 3.671570 5.579670 5.076559 5.535318 3.129970 39 H 4.555894 7.206188 3.375134 7.309504 4.105555 40 H 4.635725 8.529855 2.164046 9.964686 5.930755 41 H 5.521444 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920712 4.803149 8.245152 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478674 5.778040 8.577855 1.081206 45 H 9.134326 2.739035 11.322260 2.164496 9.572898 46 H 7.321221 4.028628 8.747727 2.148060 6.997962 47 H 10.884303 5.077076 13.148076 3.409861 10.945898 48 H 9.437073 5.892747 11.026523 3.411013 8.802548 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729714 4.906741 6.822995 6.145793 7.004457 34 H 7.021968 6.424153 8.241424 7.736859 8.559426 35 H 6.186998 4.660419 7.124841 5.841008 6.979145 36 H 7.660834 6.339998 8.715110 7.573962 8.679949 37 H 6.510590 5.574494 7.607200 6.818776 7.744345 38 H 6.873968 5.161455 7.720611 6.237175 7.446343 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149287 10.189559 12.374640 11.513541 12.544626 41 H 11.132863 9.363531 12.047629 10.425980 11.728995 42 H 9.277097 8.527534 10.405600 9.741042 10.619105 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750282 8.194464 10.476580 9.039925 10.153707 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319155 3.301868 0.000000 34 H 9.922267 2.578395 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726966 0.000000 36 H 9.954872 2.501473 4.742704 4.520646 1.775697 37 H 9.050305 2.484130 4.905696 4.855743 1.774315 38 H 8.611338 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308756 4.507653 4.621861 3.489775 40 H 13.894239 4.521065 6.126064 4.663045 6.454484 41 H 12.859141 5.806976 6.570259 6.160508 5.525877 42 H 11.902052 4.726171 3.641574 2.544433 6.711307 43 H 6.626889 5.172553 4.590397 5.260758 5.933792 44 H 11.144852 6.857485 4.779711 5.184143 7.047407 45 H 4.583158 6.842913 5.942490 7.045523 6.646672 46 H 4.597876 5.562343 4.407759 5.911522 3.817295 47 H 2.673531 8.957458 7.718428 9.087700 8.140893 48 H 2.673378 8.041152 6.631903 8.262772 6.066162 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131071 4.670168 2.395804 0.000000 40 H 4.963722 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195789 7.015672 4.496996 5.225844 4.232037 43 H 6.849298 5.675186 6.556673 8.260947 9.374986 44 H 7.091291 8.242620 3.648785 4.462442 6.722092 45 H 7.969809 6.712228 7.409280 9.222960 11.206602 46 H 5.513256 4.975193 4.239819 5.852974 9.414981 47 H 9.700039 8.515753 8.756414 10.637374 13.289667 48 H 7.821482 7.238544 6.321532 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990840 0.000000 43 H 10.432561 7.585269 0.000000 44 H 5.411258 4.166685 9.274848 0.000000 45 H 11.589526 9.336321 2.281890 10.236941 0.000000 46 H 8.334113 7.931650 4.777179 7.398110 4.298749 47 H 13.104854 11.244252 4.716771 11.428431 2.459644 48 H 10.351441 10.131994 6.331946 8.992244 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057637017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514988336 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3086 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3394 3125. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001212 -0.000001688 -0.000001344 2 9 0.000000813 -0.000001160 0.000000983 3 9 -0.000000638 0.000000895 0.000002583 4 8 -0.000000519 0.000000751 0.000000581 5 7 0.000000364 -0.000000494 0.000002238 6 7 0.000000082 -0.000000206 -0.000001361 7 7 -0.000000149 0.000000230 0.000002587 8 7 0.000000278 -0.000000482 0.000003921 9 7 -0.000000744 0.000001151 -0.000003276 10 6 -0.000000050 0.000000066 0.000000533 11 6 0.000000181 -0.000000248 -0.000000587 12 6 0.000000483 -0.000000731 0.000001159 13 6 -0.000000187 0.000000267 0.000001125 14 6 -0.000000381 0.000000569 -0.000001228 15 6 0.000000427 -0.000000579 -0.000001135 16 6 0.000000228 -0.000000334 0.000001286 17 6 -0.000000794 0.000001106 0.000001416 18 6 0.000000537 -0.000000674 -0.000001767 19 6 0.000000071 -0.000000150 0.000001760 20 6 -0.000000951 0.000001328 0.000001938 21 6 0.000000529 -0.000000856 0.000003102 22 6 0.000001084 -0.000001540 -0.000001852 23 6 -0.000000512 0.000000685 0.000002118 24 6 0.000000208 -0.000000309 -0.000002125 25 6 -0.000000161 0.000000210 0.000003611 26 6 0.000000592 -0.000000757 -0.000002688 27 6 -0.000000344 0.000000541 -0.000001860 28 6 0.000000326 -0.000000350 -0.000003104 29 6 -0.000000547 0.000000914 -0.000002087 30 6 -0.000000228 0.000000459 -0.000002727 31 6 -0.000000733 0.000000793 -0.000002931 32 1 0.000000499 -0.000000708 -0.000000572 33 1 0.000000549 -0.000000784 0.000000853 34 1 0.000000912 -0.000001296 0.000001075 35 1 -0.000000725 0.000001041 -0.000001281 36 1 -0.000000576 0.000000825 -0.000000879 37 1 -0.000000227 0.000000350 -0.000002033 38 1 -0.000000582 0.000000800 0.000001253 39 1 -0.000001128 0.000001591 0.000001286 40 1 0.000000435 -0.000000640 0.000001913 41 1 -0.000001408 0.000001979 0.000002192 42 1 0.000001006 -0.000001470 0.000002992 43 1 0.000001478 -0.000002076 -0.000002132 44 1 -0.000000540 0.000000710 0.000004117 45 1 0.000001021 -0.000001417 -0.000002928 46 1 -0.000000629 0.000000888 -0.000001386 47 1 0.000000540 -0.000000758 -0.000003445 48 1 -0.000001103 0.000001557 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000021 Search for a local minimum. Step number 140 out of a maximum of 270 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 140 DE= 1.50D-11 DEPred=-1.68D-12 R=-8.94D+00 Trust test=-8.94D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.25580407D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 -0.00001 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00001 -0.00001 1.06779 D12 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13577 D13 1.94646 -0.00000 0.00000 -0.00001 -0.00001 1.94644 D14 -2.25698 -0.00000 0.00000 -0.00002 -0.00002 -2.25699 D15 -0.18900 -0.00000 0.00000 -0.00002 -0.00002 -0.18901 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D19 0.15651 -0.00000 0.00000 0.00001 0.00001 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00001 -0.00001 1.22203 D32 -3.01103 -0.00000 0.00000 -0.00001 -0.00001 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84856 -0.00000 0.00000 -0.00001 -0.00001 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16988 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95571 -0.00000 0.00000 -0.00001 -0.00001 -2.95571 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87955 D64 -1.25060 -0.00000 0.00000 -0.00002 -0.00002 -1.25062 D65 -2.23746 -0.00000 0.00000 -0.00002 -0.00002 -2.23749 D66 0.91555 -0.00000 0.00000 -0.00002 -0.00002 0.91553 D67 -0.15483 -0.00000 0.00000 -0.00002 -0.00002 -0.15486 D68 2.99818 -0.00000 0.00000 -0.00002 -0.00002 2.99816 D69 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D92 -2.95031 -0.00000 0.00000 -0.00002 -0.00002 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.136743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634582 2.626973 2 9 0 -3.562403 -1.015005 1.752416 3 9 0 -6.953955 -0.905620 -1.479338 4 8 0 -0.769884 0.274440 -1.204623 5 7 0 -2.137360 1.986086 0.763360 6 7 0 1.555961 -1.068995 0.257763 7 7 0 -1.854331 2.696427 -0.350197 8 7 0 -3.725125 3.485986 0.631383 9 7 0 8.612486 0.930530 -1.744904 10 6 0 -1.497533 -0.216568 -0.102425 11 6 0 -0.873330 -1.583181 0.304559 12 6 0 -1.380417 0.793588 1.067058 13 6 0 -2.971689 -0.418606 -0.466269 14 6 0 -0.802346 -2.536691 -0.889504 15 6 0 0.488941 -1.406927 0.914057 16 6 0 -3.934270 -0.801762 0.468427 17 6 0 -3.417879 -0.209596 -1.772299 18 6 0 2.655416 -0.964859 1.078217 19 6 0 -5.274555 -0.972023 0.160019 20 6 0 -4.752568 -0.369360 -2.133838 21 6 0 -3.259370 2.458850 1.324987 22 6 0 2.411237 -1.234788 2.402465 23 6 0 -5.660623 -0.748171 -1.155035 24 6 0 3.942459 -0.572231 0.492001 25 6 0 -2.835264 3.584358 -0.383838 26 6 0 5.139129 -0.645826 1.221784 27 6 0 3.981918 -0.108080 -0.832031 28 6 0 6.341867 -0.258885 0.652610 29 6 0 5.179308 0.280024 -1.412985 30 6 0 6.366939 0.207620 -0.670679 31 6 0 7.604555 0.605882 -1.262798 32 1 0 -1.531691 -2.009321 1.068487 33 1 0 -0.329691 1.063324 1.196413 34 1 0 -1.763222 0.383643 2.000274 35 1 0 -0.133371 -2.135597 -1.652293 36 1 0 -1.793936 -2.674852 -1.328523 37 1 0 -0.424941 -3.511902 -0.571106 38 1 0 -0.984561 1.224266 -1.279134 39 1 0 -2.686332 0.080453 -2.518305 40 1 0 -5.988808 -1.266230 0.920297 41 1 0 -5.089204 -0.205160 -3.151718 42 1 0 -3.685222 2.035942 2.223799 43 1 0 3.094480 -1.210491 3.240060 44 1 0 -2.900090 4.327751 -1.166252 45 1 0 5.136998 -1.019421 2.240755 46 1 0 3.056252 -0.054372 -1.394960 47 1 0 7.263715 -0.320132 1.221974 48 1 0 5.202764 0.640882 -2.436309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546376 4.266722 6.301646 0.000000 5 N 4.998359 3.466342 6.049070 2.944941 0.000000 6 N 2.562184 5.332406 8.686938 3.058259 4.819727 7 N 5.870423 4.594913 6.344752 2.787847 1.350814 8 N 7.094306 4.641349 5.845229 4.734807 2.188177 9 N 9.345413 12.815783 15.676609 9.420788 11.088949 10 C 3.816017 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106481 6.373020 2.395639 3.814175 12 C 3.593830 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391447 2.828924 4.996972 15 C 1.749286 4.155699 7.834306 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329859 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254465 9.944074 4.298826 5.637190 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883524 3.513146 5.730084 4.167507 1.340835 22 C 1.712617 6.012923 10.143154 5.040674 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078320 5.079524 6.601729 25 C 7.016868 5.123130 6.190610 3.986858 2.087489 26 C 4.703081 8.725509 12.393798 6.453742 7.751413 27 C 4.966722 8.026124 10.984007 4.781712 6.661559 28 C 6.077430 9.993791 13.481186 7.369584 8.772084 29 C 6.285474 9.386926 12.191236 5.952843 7.821813 30 C 6.759674 10.293592 13.391769 7.157081 8.805823 31 C 8.184273 11.679886 14.638366 8.381198 10.045655 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242701 3.883171 7.410619 2.565363 2.075257 34 H 3.292170 2.292314 6.380723 3.357084 2.058581 35 H 4.400374 4.960447 6.932757 2.532555 5.180697 36 H 4.822502 3.921065 5.456988 3.124477 5.120376 37 H 3.893434 4.634319 7.088414 3.854441 5.911095 38 H 5.145693 4.566169 6.341148 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331557 3.834336 40 H 6.972103 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199760 2.600922 4.762113 5.370548 42 H 5.779743 3.089589 5.748968 4.832822 2.128672 43 H 2.449532 6.823884 11.105707 6.074006 6.612435 44 H 7.958804 6.123914 6.627219 4.579146 3.128667 45 H 4.435732 8.713098 12.650818 6.959595 8.008249 46 H 4.892907 7.391575 10.046690 3.844953 5.982927 47 H 6.781245 10.861356 14.483854 8.413121 9.690675 48 H 7.109331 9.854722 12.292001 6.109326 8.119414 6 7 8 9 10 6 N 0.000000 7 N 5.116455 0.000000 8 N 6.984076 2.255388 0.000000 9 N 7.602850 10.705973 12.821613 0.000000 10 C 3.190642 2.945205 4.382870 10.306603 0.000000 11 C 2.483552 4.439157 5.825462 10.024956 1.556566 12 C 3.570223 2.419505 3.596731 10.381908 1.549781 13 C 4.631074 3.311404 4.125331 11.732357 1.531776 14 C 3.005323 5.364984 6.865011 10.069379 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151339 4.295938 12.857712 2.570215 17 C 5.440478 3.593331 4.419209 12.084301 2.544848 18 C 1.375787 5.981906 7.792368 6.859242 4.381877 19 C 6.831903 5.041407 4.743076 14.145612 3.860761 20 C 6.782830 4.580416 4.854460 13.433751 3.839953 21 C 6.063998 2.199277 1.324018 12.357223 3.507055 22 C 2.314893 6.420800 7.942128 7.768189 4.752866 23 C 7.360571 5.196238 4.986535 14.383589 4.326881 24 C 2.448881 6.707920 8.676428 5.391770 5.483918 25 C 6.430257 1.323549 1.353590 11.829890 4.039277 26 C 3.734635 7.908872 9.797727 4.832220 6.781082 27 C 2.827769 6.493013 8.628871 4.832619 5.528877 28 C 4.870019 8.770243 10.740989 3.509771 7.875790 29 C 4.211875 7.512696 9.682281 3.509992 6.822345 30 C 5.063325 8.595705 10.690782 2.592111 7.896378 31 C 6.457771 9.730043 11.842491 1.163507 9.212541 32 H 3.327924 4.925528 5.933011 10.929877 2.141534 33 H 2.997254 2.717270 4.209219 9.414431 2.165401 34 H 4.020383 3.298785 3.917584 11.044490 2.202768 35 H 2.764018 5.292033 7.051105 9.268211 2.818813 36 H 4.039417 5.459982 6.747344 11.021152 2.763029 37 H 3.252505 6.374583 7.829919 10.138447 3.497048 38 H 3.751713 1.945940 4.034370 9.612833 1.929712 39 H 5.198541 3.498034 4.753660 11.357115 2.708863 40 H 7.576370 5.866064 5.271744 15.004227 4.724330 41 H 7.518576 5.170313 5.458675 13.820465 4.711520 42 H 6.401245 3.227051 2.154068 12.969433 3.907825 43 H 3.358744 7.255666 8.681539 7.738361 5.765994 44 H 7.142063 2.102564 2.149591 12.017294 4.873369 45 H 4.093720 8.330620 10.071048 5.636205 7.081813 46 H 2.451902 5.724705 7.913740 5.653692 4.736445 47 H 5.836862 9.731912 11.644310 3.490802 8.861390 48 H 4.845707 7.640663 9.859643 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560169 3.635873 1.395881 3.610500 4.890127 18 C 3.665094 4.402296 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852868 5.828859 20 C 4.740003 4.792660 2.440234 4.674392 6.151392 21 C 4.803382 2.523903 3.401634 5.991358 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183837 6.521674 24 C 4.924325 5.525321 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006137 6.469598 6.135780 26 C 6.153828 6.678348 8.287733 6.582859 4.722099 27 C 5.200115 5.759704 6.970141 5.365691 4.115424 28 C 7.343975 7.804687 9.381883 7.655475 5.970184 29 C 6.561701 7.031669 8.235479 6.632353 5.500952 30 C 7.521938 7.961446 9.361833 7.679699 6.298334 31 C 8.895119 9.284029 10.655561 8.982822 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617637 34 H 2.745132 1.088800 2.861439 4.219295 3.075426 35 H 2.163787 4.186899 3.522891 1.090986 2.739413 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612733 4.906705 40 H 5.162141 5.049916 3.426957 5.638159 6.479279 41 H 5.623023 5.705320 3.426524 5.378736 7.006459 42 H 4.968729 2.862450 3.710850 6.237997 5.567083 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419513 4.448301 4.798230 7.183153 6.978520 45 H 6.339615 6.865950 8.569700 6.883054 4.849198 46 H 4.546123 5.144376 6.109927 4.615861 3.708375 47 H 8.285436 8.716960 10.374168 8.627445 6.868297 48 H 7.026929 7.458900 8.474979 6.967850 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438136 4.091321 6.838668 4.145964 4.710827 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880108 7.709289 1.467749 9.231651 9.085135 25 C 4.601328 4.081832 7.278774 5.196781 4.729741 26 C 9.105955 9.076189 2.508231 10.472753 10.449033 27 C 8.052230 7.459987 2.478453 9.349484 8.834830 28 C 10.292115 10.056603 3.777494 11.648711 11.439536 29 C 9.368419 8.618611 3.758438 10.645431 9.979153 30 C 10.413036 9.855470 4.267171 11.730558 11.230190 31 C 11.752577 11.064296 5.695749 13.053186 12.426113 32 H 2.755115 3.855747 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610867 5.446873 5.718829 34 H 2.909500 4.161986 4.710945 4.189729 5.156946 35 H 4.552296 3.809445 4.074758 5.574060 4.968748 36 H 3.364301 2.985233 5.339776 4.150914 3.836317 37 H 4.554215 4.615817 4.323921 5.523067 5.571898 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346030 4.591591 7.107803 3.979073 5.090551 43 H 7.566527 8.278669 2.219612 8.921002 9.547903 44 H 5.482117 4.606833 7.994561 5.956902 5.141085 45 H 9.245346 9.484004 2.740934 10.617539 10.833428 46 H 7.273114 6.486975 2.665757 8.524223 7.850020 47 H 11.233640 11.093887 4.655401 12.600036 12.476175 48 H 9.695571 8.687906 4.628097 10.914055 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852716 0.000000 23 C 4.711848 8.834451 0.000000 24 C 7.857968 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229552 7.998866 0.000000 26 C 8.954577 3.030227 11.058679 1.403573 9.168611 27 C 7.979857 3.768086 9.669159 1.403586 7.765883 28 C 10.001097 4.411828 12.147705 2.425106 10.003223 29 C 9.135374 4.951215 10.891640 2.425923 8.729899 30 C 10.085462 5.212709 12.075197 2.799660 9.806384 31 C 11.320556 6.617610 13.334542 4.228264 10.891910 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247622 3.774727 6.101611 4.628445 3.889821 34 H 2.645932 4.495240 5.140692 5.978577 4.132535 35 H 6.304365 4.871093 5.720378 4.863590 6.451906 36 H 5.961838 5.803235 4.323593 6.375073 6.415177 37 H 6.875975 4.698008 5.949079 5.370852 7.496775 38 H 3.671566 5.579656 5.076560 5.535327 3.129966 39 H 4.555879 7.206181 3.375134 7.309501 4.105543 40 H 4.635712 8.529863 2.164046 9.964694 5.930752 41 H 5.521425 9.389659 2.146654 9.745890 5.205945 42 H 1.080771 6.920724 4.803126 8.245193 3.149571 43 H 7.583072 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778032 8.577884 1.081206 45 H 9.134331 2.739034 11.322260 2.164496 9.572890 46 H 7.321303 4.028630 8.747732 2.148060 6.998048 47 H 10.884332 5.077076 13.148076 3.409862 10.945915 48 H 9.437165 5.892749 11.026528 3.411013 8.802647 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729732 4.906806 6.823023 6.145859 7.004507 34 H 7.021986 6.424202 8.241450 7.736911 8.559468 35 H 6.187002 4.660393 7.124840 5.840981 6.979131 36 H 7.660835 6.339978 8.715106 7.573940 8.679936 37 H 6.510585 5.574451 7.607187 6.818730 7.744314 38 H 6.873967 5.161489 7.720617 6.237211 7.446365 39 H 8.703653 6.880743 9.574875 7.945430 9.240758 40 H 11.149294 10.189570 12.374649 11.513554 12.544637 41 H 11.132857 9.363527 12.047622 10.425974 11.728988 42 H 9.277127 8.527600 10.405642 9.741116 10.619167 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750293 8.194530 10.476605 9.040002 10.153762 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319209 3.301866 0.000000 34 H 9.922312 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287979 4.726969 0.000000 36 H 9.954857 2.501472 4.742708 4.520644 1.775697 37 H 9.050270 2.484131 4.905700 4.855745 1.774315 38 H 8.611364 4.033208 2.565754 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621862 3.489765 40 H 13.894251 4.521066 6.126064 4.663047 6.454468 41 H 12.859134 5.806982 6.570256 6.160509 5.525861 42 H 11.902122 4.726161 3.641579 2.544433 6.711295 43 H 6.626893 5.172554 4.590389 5.260761 5.933799 44 H 11.144918 6.857482 4.779709 5.184143 7.047399 45 H 4.583157 6.842918 5.942488 7.045527 6.646688 46 H 4.597876 5.562339 4.407841 5.911581 3.817252 47 H 2.673530 8.957459 7.718447 9.087719 8.140897 48 H 2.673378 8.041148 6.631982 8.262833 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131079 4.670169 2.395804 0.000000 40 H 4.963704 6.182551 6.006875 4.954179 0.000000 41 H 4.503577 6.272914 4.732644 2.501316 4.303076 42 H 6.195767 7.015661 4.496991 5.225827 4.232016 43 H 6.849301 5.675193 6.556656 8.260938 9.374995 44 H 7.091287 8.242616 3.648782 4.462430 6.722090 45 H 7.969821 6.712242 7.409267 9.222953 11.206609 46 H 5.513225 4.975133 4.239870 5.852977 9.414994 47 H 9.700040 8.515748 8.756413 10.637367 13.289675 48 H 7.821451 7.238485 6.321581 7.909402 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990817 0.000000 43 H 10.432556 7.585281 0.000000 44 H 5.411246 4.166686 9.274836 0.000000 45 H 11.589521 9.336332 2.281884 10.236929 0.000000 46 H 8.334110 7.931727 4.777183 7.398196 4.298749 47 H 13.104847 11.244286 4.716771 11.428445 2.459643 48 H 10.351435 10.132083 6.331952 8.992346 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054909204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512259985 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2782 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3282 2866. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001084 -0.000001670 -0.000001510 2 9 0.000000709 -0.000001164 0.000000946 3 9 -0.000000694 0.000000873 0.000002591 4 8 -0.000000522 0.000000637 0.000000386 5 7 0.000000338 -0.000000710 0.000002530 6 7 0.000000269 0.000000015 -0.000001406 7 7 -0.000000128 0.000000179 0.000002576 8 7 0.000000519 -0.000000322 0.000003991 9 7 -0.000000854 0.000001172 -0.000003247 10 6 0.000000070 -0.000000138 0.000000700 11 6 0.000000053 0.000000008 -0.000000612 12 6 0.000000627 -0.000000606 0.000001222 13 6 -0.000000270 0.000000294 0.000000850 14 6 -0.000000358 0.000000397 -0.000001311 15 6 0.000000492 -0.000000730 -0.000000780 16 6 0.000000094 -0.000000393 0.000001403 17 6 -0.000000765 0.000001077 0.000001497 18 6 0.000000202 -0.000000843 -0.000001940 19 6 0.000000258 -0.000000145 0.000001922 20 6 -0.000001001 0.000001319 0.000001961 21 6 0.000000675 -0.000001016 0.000002888 22 6 0.000001154 -0.000001573 -0.000001693 23 6 -0.000000455 0.000000771 0.000001974 24 6 0.000000390 -0.000000258 -0.000002051 25 6 -0.000000634 0.000000378 0.000003616 26 6 0.000000739 -0.000000784 -0.000002668 27 6 -0.000000398 0.000000653 -0.000002103 28 6 0.000000184 -0.000000483 -0.000002813 29 6 -0.000000642 0.000000883 -0.000002063 30 6 -0.000000300 0.000000536 -0.000002855 31 6 -0.000000515 0.000000784 -0.000002999 32 1 0.000000556 -0.000000684 -0.000000578 33 1 0.000000532 -0.000000749 0.000000909 34 1 0.000000873 -0.000001365 0.000001003 35 1 -0.000000707 0.000001068 -0.000001277 36 1 -0.000000547 0.000000841 -0.000000853 37 1 -0.000000247 0.000000385 -0.000002017 38 1 -0.000000575 0.000000856 0.000001284 39 1 -0.000001091 0.000001570 0.000001330 40 1 0.000000412 -0.000000643 0.000001922 41 1 -0.000001435 0.000001980 0.000002149 42 1 0.000001015 -0.000001367 0.000002902 43 1 0.000001523 -0.000002048 -0.000002155 44 1 -0.000000502 0.000000727 0.000004069 45 1 0.000001001 -0.000001435 -0.000002940 46 1 -0.000000596 0.000000893 -0.000001373 47 1 0.000000587 -0.000000765 -0.000003425 48 1 -0.000001123 0.000001595 -0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004069 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000063 Search for a local minimum. Step number 141 out of a maximum of 270 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 141 DE= 6.00D-11 DEPred=-7.14D-12 R=-8.41D+00 Trust test=-8.41D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.10805227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005323 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.976531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634647 2.626962 2 9 0 -3.562393 -1.014975 1.752432 3 9 0 -6.953978 -0.905592 -1.479288 4 8 0 -0.769889 0.274390 -1.204661 5 7 0 -2.137318 1.986083 0.763319 6 7 0 1.555949 -1.069005 0.257762 7 7 0 -1.854299 2.696402 -0.350256 8 7 0 -3.725045 3.486026 0.631362 9 7 0 8.612453 0.930641 -1.744859 10 6 0 -1.497531 -0.216592 -0.102445 11 6 0 -0.873339 -1.583205 0.304555 12 6 0 -1.380389 0.793579 1.067023 13 6 0 -2.971694 -0.418619 -0.466270 14 6 0 -0.802361 -2.536731 -0.889497 15 6 0 0.488933 -1.406957 0.914053 16 6 0 -3.934269 -0.801746 0.468444 17 6 0 -3.417894 -0.209623 -1.772298 18 6 0 2.655405 -0.964884 1.078216 19 6 0 -5.274560 -0.971993 0.160052 20 6 0 -4.752590 -0.369374 -2.133821 21 6 0 -3.259300 2.458887 1.324968 22 6 0 2.411232 -1.234843 2.402459 23 6 0 -5.660639 -0.748156 -1.155002 24 6 0 3.942445 -0.572230 0.492007 25 6 0 -2.835210 3.584359 -0.383885 26 6 0 5.139120 -0.645867 1.221777 27 6 0 3.981893 -0.108013 -0.832002 28 6 0 6.341854 -0.258898 0.652614 29 6 0 5.179279 0.280117 -1.412945 30 6 0 6.366916 0.207675 -0.670652 31 6 0 7.604527 0.605966 -1.262761 32 1 0 -1.531704 -2.009331 1.068487 33 1 0 -0.329657 1.063301 1.196367 34 1 0 -1.763191 0.383649 2.000246 35 1 0 -0.133376 -2.135654 -1.652287 36 1 0 -1.793951 -2.674882 -1.328521 37 1 0 -0.424972 -3.511942 -0.571085 38 1 0 -0.984556 1.224218 -1.279181 39 1 0 -2.686350 0.080403 -2.518315 40 1 0 -5.988810 -1.266177 0.920342 41 1 0 -5.089234 -0.205186 -3.151700 42 1 0 -3.685140 2.036005 2.223798 43 1 0 3.094478 -1.210558 3.240053 44 1 0 -2.900036 4.327741 -1.166309 45 1 0 5.136996 -1.019516 2.240728 46 1 0 3.056222 -0.054276 -1.394920 47 1 0 7.263707 -0.320176 1.221966 48 1 0 5.202727 0.641027 -2.436252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686024 0.000000 4 O 4.546405 4.266724 6.301645 0.000000 5 N 4.998389 3.466344 6.049073 2.944944 0.000000 6 N 2.562184 5.332390 8.686938 3.058254 4.819685 7 N 5.870461 4.594910 6.344746 2.787847 1.350815 8 N 7.094331 4.641365 5.845268 4.734821 2.188177 9 N 9.345410 12.815746 15.676609 9.420766 11.088845 10 C 3.816034 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593859 2.915784 6.358913 2.408903 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826776 14 C 3.952691 4.112579 6.391467 2.828919 4.996975 15 C 1.749285 4.155691 7.834307 2.983372 4.293324 16 C 5.234478 1.353656 3.594869 3.737733 3.329862 17 C 6.232855 3.618451 3.615815 2.751074 3.590314 18 C 2.536819 6.254445 9.944072 4.298833 5.637158 19 C 6.553960 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558645 21 C 5.883546 3.513162 5.730115 4.167518 1.340834 22 C 1.712618 6.012909 10.143151 5.040697 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622813 11.078319 5.079522 6.601673 25 C 7.016903 5.123136 6.190623 3.986867 2.087490 26 C 4.703081 8.725489 12.393798 6.453748 7.751380 27 C 4.966721 8.026090 10.984006 4.781688 6.661458 28 C 6.077429 9.993766 13.481186 7.369584 8.772032 29 C 6.285472 9.386890 12.191236 5.952816 7.821703 30 C 6.759672 10.293560 13.391768 7.157067 8.805736 31 C 8.184271 11.679852 14.638366 8.381179 10.045559 32 H 2.797562 2.362249 6.091835 3.311034 4.052559 33 H 3.242739 3.883171 7.410620 2.565369 2.075258 34 H 3.292191 2.292311 6.380718 3.357084 2.058581 35 H 4.400356 4.960462 6.932791 2.532554 5.180700 36 H 4.822489 3.921090 5.457014 3.124460 5.120380 37 H 3.893405 4.634327 7.088428 3.854439 5.911095 38 H 5.145727 4.566170 6.341146 0.976631 2.465989 39 H 6.426542 4.495174 4.501601 2.331553 3.834342 40 H 6.972094 2.577397 2.611474 5.841756 5.043396 41 H 8.346445 5.199761 2.600923 4.762111 5.370554 42 H 5.779758 3.089617 5.749012 4.832835 2.128672 43 H 2.449533 6.823870 11.105703 6.074033 6.612444 44 H 7.958841 6.123919 6.627230 4.579153 3.128668 45 H 4.435731 8.713083 12.650816 6.959611 8.008246 46 H 4.892906 7.391538 10.046689 3.844912 5.982801 47 H 6.781244 10.861334 14.483855 8.413127 9.690637 48 H 7.109329 9.854682 12.292001 6.109287 8.119279 6 7 8 9 10 6 N 0.000000 7 N 5.116421 0.000000 8 N 6.984038 2.255387 0.000000 9 N 7.602850 10.705874 12.821477 0.000000 10 C 3.190626 2.945204 4.382884 10.306573 0.000000 11 C 2.483552 4.439154 5.825473 10.024957 1.556564 12 C 3.570182 2.419506 3.596733 10.381828 1.549781 13 C 4.631066 3.311402 4.125359 11.732338 1.531777 14 C 3.005337 5.364982 6.865034 10.069411 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500756 4.151335 4.295964 12.857687 2.570217 17 C 5.440478 3.593329 4.419247 12.084296 2.544848 18 C 1.375787 5.981887 7.792331 6.859241 4.381869 19 C 6.831896 5.041400 4.743107 14.145594 3.860762 20 C 6.782832 4.580412 4.854503 13.433752 3.839953 21 C 6.063956 2.199276 1.324018 12.357098 3.507067 22 C 2.314894 6.420816 7.942121 7.768186 4.752873 23 C 7.360570 5.196231 4.986574 14.383583 4.326882 24 C 2.448881 6.707876 8.676362 5.391769 5.483902 25 C 6.430224 1.323550 1.353589 11.829770 4.039285 26 C 3.734633 7.908853 9.797681 4.832220 6.781075 27 C 2.827772 6.492916 8.628757 4.832618 5.528845 28 C 4.870017 8.770204 10.740920 3.509772 7.875777 29 C 4.211878 7.512587 9.682150 3.509990 6.822310 30 C 5.063325 8.595626 10.690673 2.592111 7.896352 31 C 6.457772 9.729952 11.842367 1.163507 9.212512 32 H 3.327925 4.925528 5.933024 10.929880 2.141533 33 H 2.997201 2.717277 4.209214 9.414337 2.165402 34 H 4.020342 3.298786 3.917583 11.044411 2.202765 35 H 2.764027 5.292034 7.051129 9.268239 2.818816 36 H 4.039426 5.459975 6.747374 11.021178 2.763027 37 H 3.252535 6.374580 7.829938 10.138508 3.497047 38 H 3.751697 1.945939 4.034381 9.612784 1.929711 39 H 5.198543 3.498034 4.753696 11.357116 2.708861 40 H 7.576363 5.866058 5.271772 15.004205 4.724332 41 H 7.518582 5.170310 5.458720 13.820476 4.711521 42 H 6.401202 3.227051 2.154067 12.969304 3.907842 43 H 3.358744 7.255690 8.681536 7.738354 5.766004 44 H 7.142033 2.102564 2.149592 12.017171 4.873376 45 H 4.093714 8.330633 10.071034 5.636206 7.081814 46 H 2.451908 5.724576 7.913605 5.653691 4.736402 47 H 5.836860 9.731889 11.644254 3.490804 8.861381 48 H 4.845711 7.640521 9.859483 3.491150 7.146721 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061294 0.000000 15 C 1.502776 2.891387 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829233 4.486598 17 C 3.560169 3.635875 1.395881 3.610509 4.890131 18 C 3.665093 4.402266 5.860724 4.277703 2.217201 19 C 4.445807 4.370859 2.449835 4.852888 5.828855 20 C 4.740004 4.792661 2.440234 4.674407 6.151395 21 C 4.803390 2.523904 3.401659 5.991376 5.400263 22 C 3.912923 4.502696 6.154000 4.781116 2.437255 23 C 5.074037 5.063090 2.795241 5.183855 6.521674 24 C 4.924326 5.525272 6.981920 5.317988 3.577938 25 C 5.570152 3.465558 4.006151 6.469610 6.135780 26 C 6.153825 6.678319 8.287728 6.582860 4.722097 27 C 5.200118 5.759621 6.970122 5.365730 4.115426 28 C 7.343973 7.804645 9.381875 7.655484 5.970183 29 C 6.561704 7.031581 8.235459 6.632394 5.500954 30 C 7.521939 7.961377 9.361818 7.679726 6.298334 31 C 8.895120 9.283954 10.655544 8.982852 7.708570 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845155 1.092482 3.455547 4.187422 2.617626 34 H 2.745127 1.088800 2.861435 4.219293 3.075410 35 H 2.163787 4.186895 3.522910 1.090987 2.739410 36 H 2.169382 4.235550 2.687244 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418018 2.703415 3.785470 3.728877 39 H 3.744755 3.881856 2.131041 3.612734 4.906710 40 H 5.162145 5.049916 3.426957 5.638180 6.479275 41 H 5.623024 5.705322 3.426524 5.378749 7.006465 42 H 4.968742 2.862451 3.710882 6.238023 5.567073 43 H 4.949706 5.363120 7.152792 5.830718 3.498245 44 H 6.419518 4.448303 4.798241 7.183163 6.978522 45 H 6.339609 6.865945 8.569700 6.883038 4.849193 46 H 4.546129 5.144272 6.109902 4.615918 3.708379 47 H 8.285433 8.716929 10.374163 8.627447 6.868295 48 H 7.026935 7.458795 8.474954 6.967904 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619837 6.751356 0.000000 19 C 1.385809 2.786106 7.982945 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438160 4.091350 6.838627 4.145991 4.710859 22 C 6.647810 7.242816 1.373360 8.010548 8.523333 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880093 7.709290 1.467750 9.231640 9.085139 25 C 4.601338 4.081851 7.278750 5.196791 4.729760 26 C 9.105943 9.076193 2.508231 10.472743 10.449039 27 C 8.052208 7.459982 2.478454 9.349468 8.834830 28 C 10.292100 10.056605 3.777494 11.648699 11.439541 29 C 9.368395 8.618606 3.758438 10.645414 9.979154 30 C 10.413015 9.855469 4.267171 11.730543 11.230193 31 C 11.752555 11.064293 5.695749 13.053169 12.426116 32 H 2.755111 3.855739 4.315419 3.988771 4.828907 33 H 4.123288 4.468838 3.610829 5.446873 5.718832 34 H 2.909495 4.161983 4.710910 4.189724 5.156943 35 H 4.552318 3.809469 4.074757 5.574087 4.968778 36 H 3.364325 2.985236 5.339779 4.150942 3.836329 37 H 4.554223 4.615821 4.323936 5.523079 5.571907 38 H 3.982403 2.867089 4.857860 5.029798 4.179477 39 H 3.355029 1.084350 6.523956 3.870403 2.149298 40 H 2.154308 3.869912 8.650904 1.083854 3.414734 41 H 3.846462 2.167060 8.857131 3.404415 1.084604 42 H 3.346067 4.591627 7.107756 3.979115 5.090593 43 H 7.566521 8.278678 2.219612 8.920993 9.547909 44 H 5.482125 4.606851 7.994541 5.956910 5.141102 45 H 9.245338 9.484010 2.740933 10.617531 10.833433 46 H 7.273088 6.486966 2.665758 8.524205 7.850019 47 H 11.233627 11.093892 4.655401 12.600026 12.476182 48 H 9.695544 8.687897 4.628098 10.914036 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711879 8.834449 0.000000 24 C 7.857901 2.536433 9.744886 0.000000 25 C 2.089669 7.649416 5.229566 7.998814 0.000000 26 C 8.954529 3.030227 11.058677 1.403574 9.168582 27 C 7.979747 3.768084 9.669154 1.403586 7.765778 28 C 10.001028 4.411827 12.147703 2.425106 10.003172 29 C 9.135251 4.951212 10.891635 2.425922 8.729777 30 C 10.085359 5.212706 12.075193 2.799658 9.806291 31 C 11.320441 6.617607 13.334537 4.228262 10.891802 32 H 4.797431 4.233917 4.856189 5.688927 5.924346 33 H 3.247615 3.774732 6.101613 4.628384 3.889823 34 H 2.645931 4.495231 5.140688 5.978526 4.132535 35 H 6.304383 4.871083 5.720409 4.863600 6.451922 36 H 5.961864 5.803230 4.323617 6.375084 6.415189 37 H 6.875989 4.697999 5.949091 5.370885 7.496784 38 H 3.671574 5.579680 5.076558 5.535311 3.129974 39 H 4.555906 7.206194 3.375134 7.309507 4.105564 40 H 4.635736 8.529850 2.164046 9.964680 5.930759 41 H 5.521458 9.389668 2.146654 9.745899 5.205966 42 H 1.080770 6.920702 4.803169 8.245122 3.149570 43 H 7.583064 1.081193 9.807262 2.945889 8.443065 44 H 3.134987 8.478680 5.778044 8.577836 1.081206 45 H 9.134313 2.739035 11.322258 2.164496 9.572895 46 H 7.321174 4.028628 8.747725 2.148060 6.997915 47 H 10.884276 5.077075 13.148075 3.409861 10.945879 48 H 9.437017 5.892746 11.026521 3.411013 8.802491 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134054 8.076502 7.512415 8.386174 33 H 5.729697 4.906702 6.822972 6.145752 7.004423 34 H 7.021953 6.424123 8.241404 7.736827 8.559399 35 H 6.186996 4.660433 7.124843 5.841022 6.979154 36 H 7.660835 6.340009 8.715113 7.573974 8.679958 37 H 6.510597 5.574520 7.607212 6.818804 7.744366 38 H 6.873967 5.161436 7.720605 6.237153 7.446328 39 H 8.703662 6.880742 9.574883 7.945429 9.240762 40 H 11.149281 10.189552 12.374634 11.513534 12.544618 41 H 11.132867 9.363535 12.047634 10.425985 11.728999 42 H 9.277071 8.527492 10.405566 9.740994 10.619060 43 H 2.927947 4.311002 4.259806 5.312146 5.292810 44 H 9.750269 8.194426 10.476558 9.039879 10.153669 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.413000 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319119 3.301869 0.000000 34 H 9.922237 2.578394 1.778530 0.000000 35 H 8.218476 3.061680 4.287967 4.726964 0.000000 36 H 9.954882 2.501475 4.742702 4.520647 1.775697 37 H 9.050328 2.484128 4.905693 4.855740 1.774315 38 H 8.611321 4.033207 2.565760 3.473827 3.486037 39 H 10.380500 4.308752 4.507655 4.621859 3.489784 40 H 13.894231 4.521064 6.126064 4.663043 6.454495 41 H 12.859146 5.806974 6.570260 6.160507 5.525892 42 H 11.902003 4.726180 3.641570 2.544433 6.711318 43 H 6.626887 5.172552 4.590402 5.260757 5.933787 44 H 11.144808 6.857487 4.779712 5.184144 7.047415 45 H 4.583158 6.842911 5.942484 7.045515 6.646664 46 H 4.597876 5.562345 4.407712 5.911487 3.817317 47 H 2.673531 8.957458 7.718409 9.087683 8.140892 48 H 2.673378 8.041154 6.631856 8.262735 6.066182 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982529 4.821385 0.000000 39 H 3.131067 4.670169 2.395803 0.000000 40 H 4.963736 6.182564 6.006873 4.954178 0.000000 41 H 4.503585 6.272922 4.732643 2.501318 4.303077 42 H 6.195806 7.015681 4.497000 5.225858 4.232056 43 H 6.849295 5.675180 6.556685 8.260953 9.374981 44 H 7.091295 8.242625 3.648788 4.462450 6.722095 45 H 7.969805 6.712226 7.409284 9.222963 11.206596 46 H 5.513271 4.975226 4.239791 5.852972 9.414974 47 H 9.700040 8.515762 8.756411 10.637378 13.289661 48 H 7.821498 7.238578 6.321503 7.909398 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990859 0.000000 43 H 10.432566 7.585259 0.000000 44 H 5.411266 4.166685 9.274857 0.000000 45 H 11.589530 9.336304 2.281891 10.236939 0.000000 46 H 8.334117 7.931604 4.777178 7.398063 4.298750 47 H 13.104859 11.244221 4.716770 11.428414 2.459645 48 H 10.351445 10.131940 6.331944 8.992185 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058520095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515871928 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001458 -0.000001709 -0.000001079 2 9 0.000000935 -0.000001165 0.000001108 3 9 -0.000000658 0.000000917 0.000002537 4 8 -0.000000548 0.000000925 0.000000745 5 7 0.000000062 -0.000000118 0.000001966 6 7 0.000000216 -0.000000380 -0.000001437 7 7 -0.000000128 0.000000186 0.000002712 8 7 -0.000000247 -0.000000655 0.000004075 9 7 -0.000000723 0.000001086 -0.000003257 10 6 -0.000000333 0.000000282 0.000000446 11 6 0.000000125 -0.000000526 -0.000000757 12 6 0.000000299 -0.000000783 0.000001081 13 6 -0.000000206 0.000000183 0.000001422 14 6 -0.000000419 0.000000754 -0.000001139 15 6 0.000000253 -0.000000449 -0.000001380 16 6 0.000000446 -0.000000183 0.000000807 17 6 -0.000000635 0.000001132 0.000001591 18 6 0.000000918 -0.000000479 -0.000001502 19 6 -0.000000081 -0.000000156 0.000001643 20 6 -0.000000868 0.000001353 0.000001819 21 6 0.000000733 -0.000000897 0.000003318 22 6 0.000000966 -0.000001495 -0.000002073 23 6 -0.000000581 0.000000549 0.000002422 24 6 0.000000051 -0.000000374 -0.000002201 25 6 0.000000603 0.000000008 0.000003367 26 6 0.000000185 -0.000000756 -0.000002748 27 6 -0.000000369 0.000000341 -0.000001381 28 6 0.000000460 -0.000000307 -0.000003146 29 6 -0.000000677 0.000000960 -0.000002267 30 6 -0.000000347 0.000000317 -0.000002512 31 6 -0.000000397 0.000001001 -0.000003137 32 1 0.000000464 -0.000000749 -0.000000529 33 1 0.000000558 -0.000000838 0.000000794 34 1 0.000000987 -0.000001217 0.000001123 35 1 -0.000000745 0.000001013 -0.000001272 36 1 -0.000000576 0.000000813 -0.000000891 37 1 -0.000000195 0.000000293 -0.000002047 38 1 -0.000000544 0.000000730 0.000001205 39 1 -0.000001208 0.000001605 0.000001222 40 1 0.000000461 -0.000000634 0.000001891 41 1 -0.000001399 0.000001981 0.000002204 42 1 0.000000982 -0.000001532 0.000003033 43 1 0.000001373 -0.000002105 -0.000002192 44 1 -0.000000615 0.000000759 0.000004126 45 1 0.000001070 -0.000001383 -0.000002953 46 1 -0.000000640 0.000000895 -0.000001414 47 1 0.000000571 -0.000000736 -0.000003465 48 1 -0.000001041 0.000001543 -0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004126 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000106 Search for a local minimum. Step number 142 out of a maximum of 270 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 142 DE= -4.55D-11 DEPred=-1.98D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.64905010D-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: 0.29946 0.70054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003811 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 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-0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.345483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634601 2.626969 2 9 0 -3.562400 -1.014997 1.752421 3 9 0 -6.953963 -0.905613 -1.479323 4 8 0 -0.769887 0.274426 -1.204635 5 7 0 -2.137348 1.986085 0.763348 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854323 2.696420 -0.350214 8 7 0 -3.725101 3.485999 0.631379 9 7 0 8.612478 0.930561 -1.744890 10 6 0 -1.497533 -0.216575 -0.102431 11 6 0 -0.873333 -1.583187 0.304557 12 6 0 -1.380409 0.793585 1.067047 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802350 -2.536702 -0.889503 15 6 0 0.488938 -1.406935 0.914055 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417884 -0.209604 -1.772298 18 6 0 2.655412 -0.964866 1.078217 19 6 0 -5.274556 -0.972015 0.160029 20 6 0 -4.752575 -0.369365 -2.133833 21 6 0 -3.259349 2.458862 1.324983 22 6 0 2.411235 -1.234804 2.402463 23 6 0 -5.660628 -0.748167 -1.155025 24 6 0 3.942455 -0.572230 0.492003 25 6 0 -2.835249 3.584359 -0.383851 26 6 0 5.139126 -0.645837 1.221783 27 6 0 3.981911 -0.108061 -0.832023 28 6 0 6.341863 -0.258888 0.652612 29 6 0 5.179301 0.280050 -1.412973 30 6 0 6.366933 0.207636 -0.670670 31 6 0 7.604548 0.605905 -1.262787 32 1 0 -1.531694 -2.009324 1.068486 33 1 0 -0.329681 1.063317 1.196399 34 1 0 -1.763213 0.383645 2.000265 35 1 0 -0.133372 -2.135613 -1.652292 36 1 0 -1.793940 -2.674860 -1.328523 37 1 0 -0.424950 -3.511913 -0.571101 38 1 0 -0.984561 1.224252 -1.279149 39 1 0 -2.686338 0.080439 -2.518308 40 1 0 -5.988808 -1.266216 0.920311 41 1 0 -5.089214 -0.205168 -3.151713 42 1 0 -3.685196 2.035961 2.223801 43 1 0 3.094479 -1.210511 3.240058 44 1 0 -2.900075 4.327749 -1.166268 45 1 0 5.136997 -1.019446 2.240748 46 1 0 3.056244 -0.054346 -1.394949 47 1 0 7.263712 -0.320143 1.221973 48 1 0 5.202755 0.640921 -2.436293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546385 4.266722 6.301646 0.000000 5 N 4.998367 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686938 3.058258 4.819715 7 N 5.870434 4.594912 6.344750 2.787847 1.350815 8 N 7.094313 4.641355 5.845243 4.734812 2.188177 9 N 9.345412 12.815772 15.676611 9.420783 11.088920 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593838 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834306 2.983364 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254459 9.944074 4.298829 5.637181 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883530 3.513152 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143153 5.040681 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078321 5.079525 6.601713 25 C 7.016878 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725503 12.393799 6.453745 7.751403 27 C 4.966722 8.026114 10.984008 4.781707 6.661531 28 C 6.077430 9.993783 13.481186 7.369585 8.772069 29 C 6.285473 9.386916 12.191238 5.952837 7.821782 30 C 6.759674 10.293583 13.391770 7.157078 8.805798 31 C 8.184272 11.679876 14.638367 8.381194 10.045628 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242712 3.883171 7.410619 2.565365 2.075257 34 H 3.292176 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960452 6.932768 2.532555 5.180698 36 H 4.822498 3.921073 5.456997 3.124471 5.120378 37 H 3.893425 4.634321 7.088419 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779746 3.089600 5.748984 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074015 6.612438 44 H 7.958816 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959601 8.008247 46 H 4.892907 7.391565 10.046691 3.844943 5.982892 47 H 6.781244 10.861349 14.483855 8.413124 9.690664 48 H 7.109330 9.854711 12.292003 6.109316 8.119377 6 7 8 9 10 6 N 0.000000 7 N 5.116445 0.000000 8 N 6.984065 2.255388 0.000000 9 N 7.602850 10.705946 12.821575 0.000000 10 C 3.190637 2.945205 4.382875 10.306595 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570211 2.419505 3.596732 10.381885 1.549781 13 C 4.631072 3.311403 4.125341 11.732353 1.531776 14 C 3.005327 5.364983 6.865019 10.069388 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151338 4.295947 12.857705 2.570216 17 C 5.440478 3.593330 4.419223 12.084301 2.544848 18 C 1.375787 5.981901 7.792357 6.859242 4.381875 19 C 6.831901 5.041404 4.743087 14.145608 3.860762 20 C 6.782831 4.580414 4.854475 13.433753 3.839953 21 C 6.063985 2.199277 1.324018 12.357187 3.507059 22 C 2.314894 6.420805 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986549 14.383589 4.326882 24 C 2.448881 6.707908 8.676409 5.391770 5.483914 25 C 6.430248 1.323550 1.353589 11.829857 4.039280 26 C 3.734635 7.908867 9.797712 4.832220 6.781080 27 C 2.827770 6.492987 8.628839 4.832619 5.528869 28 C 4.870018 8.770232 10.740969 3.509772 7.875787 29 C 4.211876 7.512667 9.682245 3.509991 6.822336 30 C 5.063325 8.595684 10.690751 2.592111 7.896371 31 C 6.457771 9.730019 11.842455 1.163507 9.212533 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997238 2.717272 4.209218 9.414404 2.165401 34 H 4.020370 3.298785 3.917583 11.044467 2.202767 35 H 2.764021 5.292034 7.051113 9.268219 2.818814 36 H 4.039420 5.459980 6.747355 11.021159 2.763028 37 H 3.252514 6.374582 7.829926 10.138464 3.497047 38 H 3.751709 1.945940 4.034375 9.612820 1.929712 39 H 5.198542 3.498033 4.753672 11.357118 2.708862 40 H 7.576368 5.866062 5.271754 15.004222 4.724331 41 H 7.518579 5.170312 5.458691 13.820470 4.711520 42 H 6.401232 3.227051 2.154068 12.969395 3.907831 43 H 3.358744 7.255674 8.681537 7.738359 5.765997 44 H 7.142055 2.102564 2.149592 12.017261 4.873371 45 H 4.093718 8.330624 10.071042 5.636205 7.081813 46 H 2.451904 5.724670 7.913703 5.653692 4.736434 47 H 5.836861 9.731906 11.644292 3.490803 8.861388 48 H 4.845708 7.640624 9.859599 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402287 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523903 3.401643 5.991365 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074035 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525307 6.981927 5.317977 3.577938 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153827 6.678339 8.287732 6.582859 4.722098 27 C 5.200116 5.759680 6.970136 5.365702 4.115425 28 C 7.343975 7.804675 9.381882 7.655478 5.970184 29 C 6.561702 7.031644 8.235474 6.632364 5.500952 30 C 7.521938 7.961426 9.361830 7.679707 6.298334 31 C 8.895119 9.284008 10.655557 8.982831 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131041 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710861 6.238006 5.567079 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883050 4.849197 46 H 4.546125 5.144347 6.109921 4.615877 3.708376 47 H 8.285435 8.716951 10.374167 8.627446 6.868296 48 H 7.026931 7.458871 8.474973 6.967865 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091331 6.838655 4.145973 4.710838 22 C 6.647815 7.242810 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709290 1.467750 9.231648 9.085137 25 C 4.601332 4.081838 7.278767 5.196785 4.729747 26 C 9.105952 9.076191 2.508231 10.472750 10.449036 27 C 8.052225 7.459987 2.478453 9.349480 8.834831 28 C 10.292110 10.056604 3.777494 11.648708 11.439539 29 C 9.368413 8.618611 3.758438 10.645427 9.979155 30 C 10.413030 9.855471 4.267171 11.730554 11.230193 31 C 11.752571 11.064297 5.695749 13.053182 12.426116 32 H 2.755113 3.855744 4.315420 3.988774 4.828912 33 H 4.123287 4.468835 3.610856 5.446874 5.718830 34 H 2.909498 4.161985 4.710934 4.189728 5.156945 35 H 4.552303 3.809453 4.074757 5.574069 4.968758 36 H 3.364309 2.985234 5.339777 4.150923 3.836321 37 H 4.554217 4.615818 4.323925 5.523071 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591604 7.107788 3.979088 5.090566 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482120 4.606839 7.994556 5.956905 5.141091 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273107 6.486974 2.665757 8.524219 7.850022 47 H 11.233636 11.093890 4.655401 12.600034 12.476178 48 H 9.695564 8.687905 4.628098 10.914050 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834450 0.000000 24 C 7.857948 2.536434 9.744889 0.000000 25 C 2.089669 7.649410 5.229557 7.998851 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168602 27 C 7.979825 3.768086 9.669159 1.403586 7.765855 28 C 10.001076 4.411828 12.147705 2.425106 10.003209 29 C 9.135339 4.951214 10.891640 2.425923 8.729866 30 C 10.085432 5.212708 12.075197 2.799659 9.806359 31 C 11.320523 6.617610 13.334542 4.228263 10.891881 32 H 4.797423 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628427 3.889821 34 H 2.645932 4.495237 5.140691 5.978562 4.132535 35 H 6.304371 4.871090 5.720388 4.863592 6.451912 36 H 5.961847 5.803233 4.323601 6.375076 6.415182 37 H 6.875980 4.698005 5.949083 5.370861 7.496778 38 H 3.671569 5.579664 5.076559 5.535324 3.129969 39 H 4.555889 7.206185 3.375134 7.309504 4.105550 40 H 4.635721 8.529859 2.164046 9.964690 5.930754 41 H 5.521437 9.389662 2.146654 9.745894 5.205952 42 H 1.080770 6.920716 4.803141 8.245172 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478671 5.778036 8.577871 1.081206 45 H 9.134323 2.739034 11.322260 2.164496 9.572891 46 H 7.321267 4.028629 8.747732 2.148060 6.998012 47 H 10.884314 5.077075 13.148076 3.409861 10.945905 48 H 9.437123 5.892749 11.026527 3.411013 8.802605 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906776 6.823008 6.145829 7.004483 34 H 7.021976 6.424180 8.241436 7.736887 8.559448 35 H 6.187000 4.660404 7.124841 5.840992 6.979137 36 H 7.660835 6.339986 8.715108 7.573949 8.679942 37 H 6.510589 5.574470 7.607194 6.818750 7.744329 38 H 6.873967 5.161475 7.720615 6.237196 7.446355 39 H 8.703657 6.880744 9.574878 7.945431 9.240761 40 H 11.149290 10.189565 12.374645 11.513549 12.544632 41 H 11.132861 9.363531 12.047627 10.425979 11.728993 42 H 9.277109 8.527569 10.405618 9.741081 10.619136 43 H 2.927946 4.311006 4.259808 5.312151 5.292815 44 H 9.750287 8.194502 10.476592 9.039969 10.153738 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319183 3.301867 0.000000 34 H 9.922290 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954864 2.501473 4.742706 4.520645 1.775697 37 H 9.050287 2.484130 4.905697 4.855743 1.774315 38 H 8.611353 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308759 4.507652 4.621861 3.489772 40 H 13.894246 4.521065 6.126064 4.663046 6.454477 41 H 12.859140 5.806979 6.570258 6.160508 5.525871 42 H 11.902087 4.726167 3.641576 2.544433 6.711303 43 H 6.626892 5.172553 4.590393 5.260760 5.933795 44 H 11.144888 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842916 5.942486 7.045522 6.646682 46 H 4.597876 5.562340 4.407805 5.911555 3.817270 47 H 2.673531 8.957459 7.718435 9.087708 8.140896 48 H 2.673378 8.041149 6.631947 8.262805 6.066140 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195781 7.015668 4.496995 5.225838 4.232031 43 H 6.849299 5.675189 6.556666 8.260943 9.374990 44 H 7.091290 8.242619 3.648785 4.462437 6.722092 45 H 7.969816 6.712238 7.409272 9.222957 11.206604 46 H 5.513238 4.975159 4.239849 5.852978 9.414989 47 H 9.700041 8.515752 8.756413 10.637372 13.289671 48 H 7.821464 7.238511 6.321561 7.909403 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411253 4.166685 9.274843 0.000000 45 H 11.589524 9.336321 2.281886 10.236932 0.000000 46 H 8.334114 7.931693 4.777182 7.398161 4.298749 47 H 13.104852 11.244265 4.716771 11.428437 2.459644 48 H 10.351440 10.132043 6.331950 8.992303 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054754973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512106166 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3335 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001124 -0.000001703 -0.000001440 2 9 0.000000800 -0.000001155 0.000000969 3 9 -0.000000616 0.000000899 0.000002602 4 8 -0.000000550 0.000000734 0.000000515 5 7 0.000000482 -0.000000616 0.000002219 6 7 0.000000008 -0.000000194 -0.000001250 7 7 -0.000000204 0.000000225 0.000002560 8 7 0.000000355 -0.000000342 0.000003833 9 7 -0.000000806 0.000001154 -0.000003246 10 6 0.000000094 0.000000031 0.000000583 11 6 0.000000245 -0.000000179 -0.000000495 12 6 0.000000507 -0.000000709 0.000001161 13 6 -0.000000113 0.000000305 0.000001065 14 6 -0.000000359 0.000000541 -0.000001238 15 6 0.000000489 -0.000000580 -0.000001149 16 6 0.000000186 -0.000000383 0.000001505 17 6 -0.000000913 0.000001108 0.000001272 18 6 0.000000472 -0.000000689 -0.000001870 19 6 0.000000034 -0.000000146 0.000001763 20 6 -0.000000964 0.000001312 0.000001978 21 6 0.000000524 -0.000000814 0.000003049 22 6 0.000001151 -0.000001543 -0.000001834 23 6 -0.000000487 0.000000729 0.000001980 24 6 0.000000254 -0.000000306 -0.000002106 25 6 -0.000000291 0.000000189 0.000003710 26 6 0.000000600 -0.000000769 -0.000002713 27 6 -0.000000376 0.000000555 -0.000001857 28 6 0.000000275 -0.000000439 -0.000002906 29 6 -0.000000706 0.000000922 -0.000002149 30 6 -0.000000333 0.000000444 -0.000002684 31 6 -0.000000447 0.000000864 -0.000003068 32 1 0.000000484 -0.000000704 -0.000000576 33 1 0.000000530 -0.000000784 0.000000857 34 1 0.000000888 -0.000001324 0.000001078 35 1 -0.000000724 0.000001045 -0.000001282 36 1 -0.000000596 0.000000823 -0.000000891 37 1 -0.000000235 0.000000355 -0.000002032 38 1 -0.000000582 0.000000794 0.000001277 39 1 -0.000001102 0.000001581 0.000001302 40 1 0.000000431 -0.000000636 0.000001930 41 1 -0.000001395 0.000001969 0.000002222 42 1 0.000000976 -0.000001487 0.000003054 43 1 0.000001511 -0.000002069 -0.000002114 44 1 -0.000000529 0.000000692 0.000004122 45 1 0.000001023 -0.000001432 -0.000002949 46 1 -0.000000607 0.000000902 -0.000001376 47 1 0.000000572 -0.000000759 -0.000003463 48 1 -0.000001083 0.000001591 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 Search for a local minimum. Step number 143 out of a maximum of 270 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 143 DE= 3.64D-12 DEPred=-5.35D-11 R=-6.81D-02 Trust test=-6.81D-02 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.44932887D-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: 0.78074 0.21926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000884 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 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0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A51 2.06634 0.00000 -0.00000 0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 0.00000 1.92673 A55 2.14135 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-0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.641663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634610 2.626969 2 9 0 -3.562399 -1.014992 1.752423 3 9 0 -6.953965 -0.905608 -1.479316 4 8 0 -0.769887 0.274418 -1.204640 5 7 0 -2.137342 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350223 8 7 0 -3.725090 3.486004 0.631373 9 7 0 8.612472 0.930579 -1.744884 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972010 0.160033 20 6 0 -4.752577 -0.369367 -2.133831 21 6 0 -3.259339 2.458867 1.324978 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660630 -0.748165 -1.155021 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835239 3.584359 -0.383859 26 6 0 5.139125 -0.645845 1.221781 27 6 0 3.981907 -0.108049 -0.832018 28 6 0 6.341862 -0.258892 0.652611 29 6 0 5.179295 0.280067 -1.412967 30 6 0 6.366929 0.207645 -0.670667 31 6 0 7.604543 0.605919 -1.262782 32 1 0 -1.531696 -2.009325 1.068488 33 1 0 -0.329676 1.063314 1.196393 34 1 0 -1.763209 0.383646 2.000262 35 1 0 -0.133374 -2.135622 -1.652290 36 1 0 -1.793943 -2.674865 -1.328521 37 1 0 -0.424955 -3.511920 -0.571096 38 1 0 -0.984559 1.224245 -1.279154 39 1 0 -2.686340 0.080431 -2.518309 40 1 0 -5.988809 -1.266207 0.920317 41 1 0 -5.089217 -0.205172 -3.151711 42 1 0 -3.685187 2.035970 2.223798 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900065 4.327747 -1.166277 45 1 0 5.136997 -1.019465 2.240742 46 1 0 3.056238 -0.054327 -1.394941 47 1 0 7.263712 -0.320154 1.221969 48 1 0 5.202748 0.640948 -2.436283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998372 3.466343 6.049072 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819709 7 N 5.870440 4.594912 6.344750 2.787847 1.350815 8 N 7.094317 4.641357 5.845247 4.734813 2.188177 9 N 9.345412 12.815767 15.676609 9.420778 11.088903 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298829 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513154 5.730098 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016884 5.123133 6.190617 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751399 27 C 4.966721 8.026109 10.984006 4.781701 6.661514 28 C 6.077430 9.993780 13.481186 7.369584 8.772062 29 C 6.285473 9.386910 12.191236 5.952831 7.821764 30 C 6.759673 10.293578 13.391768 7.157075 8.805785 31 C 8.184272 11.679872 14.638366 8.381190 10.045613 32 H 2.797564 2.362249 6.091839 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292312 6.380720 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921076 5.456999 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779750 3.089602 5.748987 4.832828 2.128672 43 H 2.449532 6.823878 11.105706 6.074018 6.612439 44 H 7.958821 6.123917 6.627225 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959603 8.008249 46 H 4.892907 7.391558 10.046689 3.844934 5.982870 47 H 6.781244 10.861347 14.483855 8.413124 9.690660 48 H 7.109330 9.854704 12.292001 6.109308 8.119353 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705929 12.821553 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311404 4.125344 11.732349 1.531776 14 C 3.005329 5.364983 6.865022 10.069394 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295950 12.857701 2.570216 17 C 5.440478 3.593330 4.419227 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743090 14.145605 3.860762 20 C 6.782831 4.580415 4.854480 13.433752 3.839953 21 C 6.063980 2.199276 1.324018 12.357169 3.507061 22 C 2.314894 6.420807 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986553 14.383586 4.326882 24 C 2.448881 6.707900 8.676399 5.391770 5.483911 25 C 6.430242 1.323550 1.353589 11.829837 4.039280 26 C 3.734634 7.908864 9.797707 4.832220 6.781079 27 C 2.827770 6.492969 8.628820 4.832619 5.528863 28 C 4.870018 8.770226 10.740959 3.509772 7.875784 29 C 4.211877 7.512647 9.682222 3.509991 6.822329 30 C 5.063325 8.595670 10.690734 2.592111 7.896366 31 C 6.457772 9.730003 11.842436 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997231 2.717273 4.209217 9.414391 2.165401 34 H 4.020365 3.298785 3.917583 11.044456 2.202767 35 H 2.764022 5.292033 7.051116 9.268224 2.818814 36 H 4.039421 5.459980 6.747357 11.021164 2.763028 37 H 3.252518 6.374582 7.829928 10.138474 3.497047 38 H 3.751706 1.945939 4.034375 9.612811 1.929712 39 H 5.198541 3.498034 4.753676 11.357116 2.708862 40 H 7.576367 5.866062 5.271757 15.004218 4.724331 41 H 7.518579 5.170312 5.458695 13.820469 4.711520 42 H 6.401226 3.227051 2.154068 12.969377 3.907833 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142050 2.102564 2.149592 12.017239 4.873372 45 H 4.093717 8.330627 10.071043 5.636206 7.081813 46 H 2.451905 5.724646 7.913678 5.653692 4.736426 47 H 5.836861 9.731902 11.644286 3.490803 8.861387 48 H 4.845709 7.640599 9.859571 3.491151 7.146745 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402283 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525300 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006144 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200116 5.759667 6.970132 5.365709 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561702 7.031630 8.235470 6.632371 5.500953 30 C 7.521939 7.961416 9.361827 7.679711 6.298334 31 C 8.895119 9.283997 10.655554 8.982836 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238008 5.567079 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339612 6.865949 8.569700 6.883046 4.849196 46 H 4.546126 5.144329 6.109915 4.615887 3.708377 47 H 8.285435 8.716948 10.374166 8.627446 6.868296 48 H 7.026932 7.458853 8.474967 6.967874 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838650 4.145976 4.710841 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085137 25 C 4.601333 4.081841 7.278763 5.196786 4.729750 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459984 2.478453 9.349477 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439538 29 C 9.368408 8.618609 3.758438 10.645424 9.979153 30 C 10.413027 9.855470 4.267171 11.730551 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909497 4.161984 4.710930 4.189727 5.156944 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554218 4.615819 4.323928 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591607 7.107783 3.979091 5.090570 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482121 4.606842 7.994552 5.956907 5.141093 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486971 2.665758 8.524215 7.850019 47 H 11.233635 11.093890 4.655401 12.600032 12.476178 48 H 9.695559 8.687902 4.628098 10.914046 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857939 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229559 7.998842 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168598 27 C 7.979808 3.768085 9.669157 1.403586 7.765836 28 C 10.001067 4.411828 12.147705 2.425106 10.003201 29 C 9.135319 4.951213 10.891638 2.425923 8.729844 30 C 10.085417 5.212707 12.075195 2.799659 9.806343 31 C 11.320506 6.617609 13.334540 4.228263 10.891862 32 H 4.797424 4.233919 4.856193 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628418 3.889822 34 H 2.645932 4.495237 5.140690 5.978555 4.132535 35 H 6.304373 4.871089 5.720391 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375078 6.415183 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206186 3.375134 7.309503 4.105553 40 H 4.635723 8.529858 2.164046 9.964688 5.930756 41 H 5.521440 9.389663 2.146654 9.745894 5.205955 42 H 1.080770 6.920715 4.803145 8.245162 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778039 8.577862 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572893 46 H 7.321244 4.028629 8.747729 2.148060 6.997987 47 H 10.884308 5.077076 13.148076 3.409862 10.945900 48 H 9.437098 5.892748 11.026524 3.411013 8.802576 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729717 4.906760 6.823001 6.145812 7.004470 34 H 7.021973 6.424167 8.241431 7.736874 8.559438 35 H 6.186999 4.660411 7.124841 5.840999 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679946 37 H 6.510590 5.574482 7.607198 6.818763 7.744337 38 H 6.873967 5.161465 7.720612 6.237185 7.446348 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132861 9.363530 12.047627 10.425979 11.728993 42 H 9.277103 8.527552 10.405610 9.741062 10.619121 43 H 2.927946 4.311005 4.259807 5.312150 5.292813 44 H 9.750283 8.194483 10.476584 9.039946 10.153721 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319170 3.301867 0.000000 34 H 9.922280 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855743 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454480 41 H 12.859139 5.806978 6.570258 6.160508 5.525874 42 H 11.902070 4.726169 3.641575 2.544433 6.711305 43 H 6.626891 5.172553 4.590395 5.260760 5.933794 44 H 11.144869 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942487 7.045523 6.646677 46 H 4.597876 5.562342 4.407783 5.911539 3.817282 47 H 2.673531 8.957459 7.718431 9.087705 8.140895 48 H 2.673378 8.041151 6.631926 8.262789 6.066150 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195784 7.015670 4.496995 5.225841 4.232034 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091291 8.242620 3.648785 4.462439 6.722093 45 H 7.969813 6.712233 7.409275 9.222957 11.206604 46 H 5.513246 4.975176 4.239834 5.852975 9.414985 47 H 9.700040 8.515753 8.756412 10.637372 13.289670 48 H 7.821472 7.238527 6.321546 7.909400 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585272 0.000000 44 H 5.411256 4.166685 9.274845 0.000000 45 H 11.589525 9.336322 2.281887 10.236935 0.000000 46 H 8.334113 7.931672 4.777180 7.398135 4.298749 47 H 13.104852 11.244259 4.716771 11.428432 2.459644 48 H 10.351439 10.132019 6.331948 8.992273 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055974596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513325863 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2509 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3338 2001. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001231 -0.000001689 -0.000001341 2 9 0.000000815 -0.000001154 0.000000987 3 9 -0.000000649 0.000000894 0.000002580 4 8 -0.000000539 0.000000757 0.000000570 5 7 0.000000300 -0.000000499 0.000002313 6 7 0.000000159 -0.000000164 -0.000001407 7 7 -0.000000130 0.000000209 0.000002556 8 7 0.000000278 -0.000000512 0.000003971 9 7 -0.000000759 0.000001152 -0.000003268 10 6 -0.000000064 0.000000040 0.000000545 11 6 0.000000135 -0.000000229 -0.000000612 12 6 0.000000474 -0.000000727 0.000001151 13 6 -0.000000222 0.000000262 0.000001132 14 6 -0.000000380 0.000000558 -0.000001238 15 6 0.000000407 -0.000000603 -0.000001074 16 6 0.000000222 -0.000000327 0.000001205 17 6 -0.000000756 0.000001100 0.000001479 18 6 0.000000513 -0.000000697 -0.000001762 19 6 0.000000113 -0.000000144 0.000001778 20 6 -0.000000944 0.000001329 0.000001927 21 6 0.000000569 -0.000000854 0.000003079 22 6 0.000001076 -0.000001538 -0.000001839 23 6 -0.000000527 0.000000682 0.000002148 24 6 0.000000230 -0.000000306 -0.000002123 25 6 -0.000000171 0.000000233 0.000003592 26 6 0.000000569 -0.000000764 -0.000002700 27 6 -0.000000341 0.000000541 -0.000001837 28 6 0.000000329 -0.000000359 -0.000003087 29 6 -0.000000545 0.000000917 -0.000002099 30 6 -0.000000266 0.000000457 -0.000002725 31 6 -0.000000699 0.000000798 -0.000002948 32 1 0.000000507 -0.000000709 -0.000000571 33 1 0.000000554 -0.000000774 0.000000856 34 1 0.000000915 -0.000001298 0.000001069 35 1 -0.000000725 0.000001040 -0.000001278 36 1 -0.000000569 0.000000827 -0.000000875 37 1 -0.000000225 0.000000345 -0.000002029 38 1 -0.000000570 0.000000807 0.000001249 39 1 -0.000001128 0.000001588 0.000001285 40 1 0.000000434 -0.000000637 0.000001907 41 1 -0.000001413 0.000001979 0.000002178 42 1 0.000001022 -0.000001455 0.000002964 43 1 0.000001466 -0.000002075 -0.000002148 44 1 -0.000000537 0.000000718 0.000004104 45 1 0.000001024 -0.000001418 -0.000002930 46 1 -0.000000632 0.000000891 -0.000001389 47 1 0.000000546 -0.000000755 -0.000003451 48 1 -0.000001096 0.000001562 -0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000018 Search for a local minimum. Step number 144 out of a maximum of 270 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 144 DE= -2.59D-11 DEPred=-3.64D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.99899094D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.337574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634590 2.626971 2 9 0 -3.562401 -1.015002 1.752418 3 9 0 -6.953959 -0.905616 -1.479331 4 8 0 -0.769886 0.274434 -1.204629 5 7 0 -2.137355 1.986085 0.763355 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854328 2.696424 -0.350204 8 7 0 -3.725115 3.485992 0.631383 9 7 0 8.612483 0.930543 -1.744898 10 6 0 -1.497533 -0.216571 -0.102428 11 6 0 -0.873331 -1.583184 0.304557 12 6 0 -1.380414 0.793586 1.067054 13 6 0 -2.971690 -0.418608 -0.466269 14 6 0 -0.802348 -2.536696 -0.889504 15 6 0 0.488940 -1.406931 0.914055 16 6 0 -3.934270 -0.801760 0.468429 17 6 0 -3.417881 -0.209599 -1.772299 18 6 0 2.655414 -0.964862 1.078217 19 6 0 -5.274555 -0.972019 0.160023 20 6 0 -4.752571 -0.369361 -2.133836 21 6 0 -3.259360 2.458855 1.324986 22 6 0 2.411236 -1.234795 2.402464 23 6 0 -5.660625 -0.748169 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835257 3.584359 -0.383842 26 6 0 5.139127 -0.645828 1.221785 27 6 0 3.981916 -0.108075 -0.832029 28 6 0 6.341865 -0.258883 0.652612 29 6 0 5.179306 0.280032 -1.412981 30 6 0 6.366936 0.207627 -0.670675 31 6 0 7.604552 0.605891 -1.262793 32 1 0 -1.531692 -2.009323 1.068486 33 1 0 -0.329686 1.063321 1.196407 34 1 0 -1.763217 0.383643 2.000270 35 1 0 -0.133371 -2.135604 -1.652293 36 1 0 -1.793938 -2.674855 -1.328524 37 1 0 -0.424945 -3.511907 -0.571105 38 1 0 -0.984561 1.224261 -1.279140 39 1 0 -2.686335 0.080448 -2.518306 40 1 0 -5.988808 -1.266224 0.920303 41 1 0 -5.089209 -0.205162 -3.151716 42 1 0 -3.685210 2.035950 2.223801 43 1 0 3.094480 -1.210500 3.240059 44 1 0 -2.900084 4.327750 -1.166257 45 1 0 5.136996 -1.019426 2.240754 46 1 0 3.056249 -0.054366 -1.394957 47 1 0 7.263713 -0.320131 1.221976 48 1 0 5.202761 0.640893 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546380 4.266722 6.301646 0.000000 5 N 4.998362 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332404 8.686938 3.058259 4.819721 7 N 5.870428 4.594912 6.344751 2.787847 1.350815 8 N 7.094308 4.641351 5.845235 4.734810 2.188177 9 N 9.345413 12.815778 15.676610 9.420786 11.088936 10 C 3.816019 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593833 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952706 4.112566 6.391450 2.828924 4.996973 15 C 1.749286 4.155698 7.834306 2.983362 4.293331 16 C 5.234479 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254462 9.944074 4.298828 5.637186 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883526 3.513149 5.730089 4.167509 1.340835 22 C 1.712617 6.012921 10.143154 5.040677 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078320 5.079525 6.601721 25 C 7.016872 5.123131 6.190611 3.986860 2.087489 26 C 4.703081 8.725506 12.393798 6.453743 7.751407 27 C 4.966722 8.026120 10.984008 4.781711 6.661548 28 C 6.077430 9.993787 13.481186 7.369584 8.772076 29 C 6.285474 9.386922 12.191237 5.952841 7.821801 30 C 6.759674 10.293588 13.391769 7.157080 8.805812 31 C 8.184273 11.679882 14.638367 8.381196 10.045644 32 H 2.797566 2.362248 6.091840 3.311034 4.052557 33 H 3.242705 3.883171 7.410619 2.565364 2.075257 34 H 3.292172 2.292314 6.380722 3.357084 2.058581 35 H 4.400371 4.960449 6.932763 2.532555 5.180698 36 H 4.822500 3.921069 5.456993 3.124474 5.120377 37 H 3.893431 4.634320 7.088416 3.854441 5.911095 38 H 5.145697 4.566169 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501600 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043395 41 H 8.346440 5.199761 2.600923 4.762112 5.370548 42 H 5.779744 3.089594 5.748975 4.832824 2.128672 43 H 2.449532 6.823882 11.105706 6.074010 6.612436 44 H 7.958809 6.123915 6.627220 4.579147 3.128667 45 H 4.435732 8.713094 12.650818 6.959597 8.008245 46 H 4.892907 7.391571 10.046691 3.844950 5.982915 47 H 6.781245 10.861352 14.483855 8.413122 9.690668 48 H 7.109331 9.854718 12.292003 6.109323 8.119401 6 7 8 9 10 6 N 0.000000 7 N 5.116451 0.000000 8 N 6.984071 2.255388 0.000000 9 N 7.602850 10.705962 12.821597 0.000000 10 C 3.190640 2.945205 4.382872 10.306600 0.000000 11 C 2.483552 4.439156 5.825464 10.024957 1.556565 12 C 3.570218 2.419505 3.596732 10.381898 1.549781 13 C 4.631073 3.311404 4.125335 11.732355 1.531776 14 C 3.005325 5.364984 6.865015 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295942 12.857709 2.570216 17 C 5.440478 3.593330 4.419215 12.084301 2.544848 18 C 1.375787 5.981904 7.792362 6.859242 4.381876 19 C 6.831902 5.041405 4.743080 14.145610 3.860761 20 C 6.782831 4.580415 4.854467 13.433752 3.839953 21 C 6.063992 2.199277 1.324018 12.357208 3.507057 22 C 2.314894 6.420802 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986541 14.383589 4.326882 24 C 2.448881 6.707915 8.676420 5.391770 5.483916 25 C 6.430253 1.323549 1.353589 11.829876 4.039278 26 C 3.734635 7.908868 9.797718 4.832220 6.781081 27 C 2.827769 6.493004 8.628859 4.832619 5.528874 28 C 4.870019 8.770237 10.740978 3.509771 7.875788 29 C 4.211875 7.512685 9.682267 3.509991 6.822341 30 C 5.063325 8.595696 10.690768 2.592111 7.896375 31 C 6.457771 9.730033 11.842476 1.163507 9.212538 32 H 3.327924 4.925528 5.933013 10.929878 2.141534 33 H 2.997247 2.717271 4.209219 9.414420 2.165401 34 H 4.020377 3.298785 3.917583 11.044480 2.202767 35 H 2.764019 5.292034 7.051109 9.268214 2.818813 36 H 4.039418 5.459981 6.747349 11.021155 2.763029 37 H 3.252509 6.374582 7.829922 10.138454 3.497048 38 H 3.751711 1.945940 4.034372 9.612827 1.929712 39 H 5.198542 3.498033 4.753666 11.357117 2.708863 40 H 7.576369 5.866063 5.271749 15.004225 4.724330 41 H 7.518578 5.170312 5.458682 13.820467 4.711520 42 H 6.401239 3.227051 2.154068 12.969416 3.907828 43 H 3.358744 7.255669 8.681537 7.738360 5.765995 44 H 7.142060 2.102564 2.149592 12.017281 4.873370 45 H 4.093720 8.330619 10.071041 5.636205 7.081812 46 H 2.451902 5.724694 7.913728 5.653692 4.736441 47 H 5.836862 9.731907 11.644299 3.490803 8.861388 48 H 4.845707 7.640650 9.859628 3.491152 7.146759 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829219 4.486602 17 C 3.560169 3.635873 1.395881 3.610502 4.890128 18 C 3.665094 4.402292 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852871 5.828858 20 C 4.740003 4.792660 2.440234 4.674395 6.151393 21 C 4.803383 2.523903 3.401638 5.991361 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074035 5.063090 2.795242 5.183840 6.521674 24 C 4.924325 5.525314 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006139 6.469600 6.135780 26 C 6.153828 6.678343 8.287732 6.582860 4.722099 27 C 5.200115 5.759695 6.970140 5.365695 4.115424 28 C 7.343975 7.804681 9.381882 7.655477 5.970184 29 C 6.561701 7.031659 8.235477 6.632357 5.500952 30 C 7.521938 7.961437 9.361832 7.679702 6.298334 31 C 8.895119 9.284020 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219295 3.075423 35 H 2.163787 4.186899 3.522894 1.090986 2.739413 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612733 4.906706 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623023 5.705320 3.426524 5.378739 7.006460 42 H 4.968731 2.862450 3.710855 6.238001 5.567081 43 H 4.949705 5.363113 7.152788 5.830725 3.498245 44 H 6.419514 4.448302 4.798232 7.183155 6.978520 45 H 6.339615 6.865946 8.569700 6.883054 4.849198 46 H 4.546123 5.144366 6.109925 4.615865 3.708375 47 H 8.285436 8.716954 10.374167 8.627447 6.868297 48 H 7.026930 7.458889 8.474977 6.967854 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438140 4.091326 6.838662 4.145968 4.710832 22 C 6.647816 7.242809 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467749 9.231650 9.085136 25 C 4.601330 4.081834 7.278771 5.196782 4.729743 26 C 9.105953 9.076190 2.508231 10.472751 10.449034 27 C 8.052228 7.459987 2.478453 9.349483 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439537 29 C 9.368417 8.618612 3.758438 10.645430 9.979154 30 C 10.413033 9.855471 4.267171 11.730557 11.230192 31 C 11.752575 11.064296 5.695749 13.053184 12.426115 32 H 2.755114 3.855746 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610862 5.446873 5.718829 34 H 2.909499 4.161985 4.710940 4.189729 5.156945 35 H 4.552299 3.809449 4.074757 5.574064 4.968753 36 H 3.364305 2.985233 5.339776 4.150918 3.836319 37 H 4.554216 4.615818 4.323923 5.523069 5.571900 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346036 4.591597 7.107795 3.979080 5.090558 43 H 7.566526 8.278670 2.219612 8.921000 9.547904 44 H 5.482118 4.606836 7.994559 5.956903 5.141087 45 H 9.245344 9.484005 2.740934 10.617537 10.833428 46 H 7.273112 6.486975 2.665757 8.524222 7.850022 47 H 11.233638 11.093888 4.655401 12.600035 12.476177 48 H 9.695569 8.687907 4.628097 10.914054 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711853 8.834451 0.000000 24 C 7.857959 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229554 7.998860 0.000000 26 C 8.954568 3.030227 11.058679 1.403573 9.168605 27 C 7.979845 3.768086 9.669160 1.403586 7.765873 28 C 10.001086 4.411828 12.147705 2.425106 10.003216 29 C 9.135361 4.951215 10.891641 2.425923 8.729887 30 C 10.085449 5.212708 12.075197 2.799659 9.806374 31 C 11.320542 6.617610 13.334542 4.228264 10.891898 32 H 4.797420 4.233919 4.856194 5.688926 5.924341 33 H 3.247620 3.774727 6.101612 4.628437 3.889821 34 H 2.645932 4.495238 5.140692 5.978570 4.132535 35 H 6.304368 4.871092 5.720383 4.863591 6.451909 36 H 5.961842 5.803234 4.323597 6.375074 6.415180 37 H 6.875977 4.698007 5.949081 5.370856 7.496776 38 H 3.671568 5.579660 5.076560 5.535326 3.129968 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635716 8.529861 2.164046 9.964693 5.930752 41 H 5.521430 9.389661 2.146654 9.745892 5.205947 42 H 1.080770 6.920719 4.803133 8.245183 3.149571 43 H 7.583070 1.081193 9.807264 2.945891 8.443051 44 H 3.134987 8.478667 5.778034 8.577879 1.081206 45 H 9.134324 2.739033 11.322260 2.164496 9.572887 46 H 7.321291 4.028630 8.747733 2.148060 6.998037 47 H 10.884321 5.077075 13.148076 3.409862 10.945908 48 H 9.437150 5.892749 11.026528 3.411013 8.802632 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729725 4.906795 6.823015 6.145847 7.004496 34 H 7.021980 6.424193 8.241443 7.736901 8.559459 35 H 6.187002 4.660397 7.124841 5.840985 6.979134 36 H 7.660836 6.339980 8.715108 7.573943 8.679938 37 H 6.510588 5.574457 7.607192 6.818737 7.744320 38 H 6.873966 5.161484 7.720615 6.237206 7.446361 39 H 8.703655 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189569 12.374647 11.513552 12.544635 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277117 8.527588 10.405630 9.741102 10.619153 43 H 2.927946 4.311007 4.259808 5.312153 5.292816 44 H 9.750289 8.194521 10.476598 9.039991 10.153752 45 H 1.085301 3.406870 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319198 3.301866 0.000000 34 H 9.922302 2.578393 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726968 0.000000 36 H 9.954859 2.501472 4.742707 4.520644 1.775697 37 H 9.050277 2.484131 4.905699 4.855744 1.774315 38 H 8.611359 4.033208 2.565755 3.473827 3.486037 39 H 10.380499 4.308761 4.507652 4.621862 3.489768 40 H 13.894249 4.521066 6.126064 4.663047 6.454472 41 H 12.859137 5.806981 6.570257 6.160509 5.525866 42 H 11.902107 4.726164 3.641577 2.544433 6.711299 43 H 6.626893 5.172554 4.590391 5.260759 5.933797 44 H 11.144906 6.857483 4.779710 5.184143 7.047402 45 H 4.583157 6.842917 5.942484 7.045522 6.646687 46 H 4.597876 5.562339 4.407829 5.911572 3.817257 47 H 2.673530 8.957459 7.718440 9.087712 8.140898 48 H 2.673378 8.041148 6.631969 8.262822 6.066129 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131078 4.670170 2.395803 0.000000 40 H 4.963709 6.182553 6.006875 4.954179 0.000000 41 H 4.503579 6.272915 4.732644 2.501317 4.303076 42 H 6.195774 7.015664 4.496993 5.225832 4.232023 43 H 6.849300 5.675191 6.556660 8.260940 9.374993 44 H 7.091288 8.242617 3.648783 4.462433 6.722090 45 H 7.969821 6.712243 7.409268 9.222954 11.206606 46 H 5.513228 4.975142 4.239864 5.852978 9.414993 47 H 9.700042 8.515752 8.756412 10.637369 13.289673 48 H 7.821455 7.238494 6.321575 7.909403 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990824 0.000000 43 H 10.432557 7.585276 0.000000 44 H 5.411248 4.166686 9.274838 0.000000 45 H 11.589522 9.336324 2.281884 10.236927 0.000000 46 H 8.334112 7.931715 4.777183 7.398186 4.298749 47 H 13.104849 11.244274 4.716771 11.428439 2.459644 48 H 10.351438 10.132068 6.331951 8.992332 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054875967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512226939 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3218 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1274 578. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001088 -0.000001687 -0.000001493 2 9 0.000000755 -0.000001165 0.000000973 3 9 -0.000000643 0.000000888 0.000002601 4 8 -0.000000526 0.000000679 0.000000447 5 7 0.000000451 -0.000000665 0.000002341 6 7 0.000000072 -0.000000117 -0.000001309 7 7 -0.000000192 0.000000229 0.000002580 8 7 0.000000428 -0.000000298 0.000003888 9 7 -0.000000790 0.000001173 -0.000003267 10 6 0.000000100 -0.000000046 0.000000653 11 6 0.000000187 -0.000000098 -0.000000542 12 6 0.000000581 -0.000000664 0.000001201 13 6 -0.000000162 0.000000304 0.000000939 14 6 -0.000000358 0.000000479 -0.000001266 15 6 0.000000501 -0.000000639 -0.000000986 16 6 0.000000134 -0.000000391 0.000001488 17 6 -0.000000873 0.000001096 0.000001341 18 6 0.000000353 -0.000000752 -0.000001919 19 6 0.000000109 -0.000000148 0.000001824 20 6 -0.000000986 0.000001313 0.000001988 21 6 0.000000579 -0.000000924 0.000002981 22 6 0.000001154 -0.000001564 -0.000001745 23 6 -0.000000460 0.000000753 0.000001954 24 6 0.000000315 -0.000000279 -0.000002086 25 6 -0.000000439 0.000000253 0.000003665 26 6 0.000000710 -0.000000772 -0.000002682 27 6 -0.000000378 0.000000614 -0.000002012 28 6 0.000000240 -0.000000430 -0.000002945 29 6 -0.000000598 0.000000902 -0.000002062 30 6 -0.000000244 0.000000511 -0.000002798 31 6 -0.000000665 0.000000767 -0.000002944 32 1 0.000000517 -0.000000692 -0.000000579 33 1 0.000000520 -0.000000769 0.000000883 34 1 0.000000878 -0.000001342 0.000001038 35 1 -0.000000717 0.000001055 -0.000001280 36 1 -0.000000574 0.000000830 -0.000000873 37 1 -0.000000243 0.000000372 -0.000002027 38 1 -0.000000583 0.000000826 0.000001282 39 1 -0.000001095 0.000001573 0.000001322 40 1 0.000000425 -0.000000640 0.000001934 41 1 -0.000001411 0.000001973 0.000002193 42 1 0.000000987 -0.000001434 0.000002997 43 1 0.000001530 -0.000002059 -0.000002123 44 1 -0.000000520 0.000000709 0.000004098 45 1 0.000001007 -0.000001441 -0.000002938 46 1 -0.000000607 0.000000899 -0.000001373 47 1 0.000000559 -0.000000769 -0.000003441 48 1 -0.000001119 0.000001590 -0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004098 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000043 Search for a local minimum. Step number 145 out of a maximum of 270 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 145 DE= 1.73D-11 DEPred=-2.34D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.53341359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004754 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.531793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634645 2.626964 2 9 0 -3.562394 -1.014976 1.752432 3 9 0 -6.953977 -0.905593 -1.479291 4 8 0 -0.769889 0.274391 -1.204659 5 7 0 -2.137319 1.986084 0.763319 6 7 0 1.555949 -1.069005 0.257763 7 7 0 -1.854299 2.696402 -0.350255 8 7 0 -3.725047 3.486025 0.631360 9 7 0 8.612453 0.930639 -1.744862 10 6 0 -1.497531 -0.216592 -0.102443 11 6 0 -0.873339 -1.583204 0.304556 12 6 0 -1.380390 0.793579 1.067025 13 6 0 -2.971693 -0.418619 -0.466269 14 6 0 -0.802361 -2.536730 -0.889495 15 6 0 0.488933 -1.406956 0.914054 16 6 0 -3.934270 -0.801747 0.468443 17 6 0 -3.417893 -0.209623 -1.772298 18 6 0 2.655405 -0.964883 1.078217 19 6 0 -5.274560 -0.971994 0.160050 20 6 0 -4.752588 -0.369375 -2.133822 21 6 0 -3.259302 2.458886 1.324966 22 6 0 2.411233 -1.234842 2.402460 23 6 0 -5.660638 -0.748157 -1.155004 24 6 0 3.942445 -0.572230 0.492007 25 6 0 -2.835210 3.584359 -0.383885 26 6 0 5.139121 -0.645870 1.221776 27 6 0 3.981892 -0.108011 -0.832002 28 6 0 6.341855 -0.258902 0.652611 29 6 0 5.179278 0.280120 -1.412945 30 6 0 6.366916 0.207674 -0.670653 31 6 0 7.604527 0.605964 -1.262763 32 1 0 -1.531703 -2.009330 1.068489 33 1 0 -0.329659 1.063302 1.196369 34 1 0 -1.763194 0.383650 2.000247 35 1 0 -0.133376 -2.135653 -1.652285 36 1 0 -1.793951 -2.674882 -1.328518 37 1 0 -0.424972 -3.511942 -0.571083 38 1 0 -0.984555 1.224219 -1.279179 39 1 0 -2.686348 0.080403 -2.518315 40 1 0 -5.988810 -1.266179 0.920340 41 1 0 -5.089232 -0.205186 -3.151702 42 1 0 -3.685144 2.036004 2.223795 43 1 0 3.094479 -1.210555 3.240053 44 1 0 -2.900035 4.327741 -1.166309 45 1 0 5.136997 -1.019521 2.240726 46 1 0 3.056221 -0.054271 -1.394919 47 1 0 7.263708 -0.320182 1.221962 48 1 0 5.202726 0.641032 -2.436251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686024 0.000000 4 O 4.546404 4.266724 6.301645 0.000000 5 N 4.998389 3.466344 6.049073 2.944944 0.000000 6 N 2.562184 5.332391 8.686938 3.058253 4.819687 7 N 5.870460 4.594911 6.344747 2.787847 1.350815 8 N 7.094332 4.641365 5.845267 4.734820 2.188177 9 N 9.345410 12.815747 15.676607 9.420765 11.088847 10 C 3.816034 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593859 2.915784 6.358913 2.408903 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826776 14 C 3.952691 4.112578 6.391466 2.828919 4.996974 15 C 1.749285 4.155692 7.834307 2.983371 4.293325 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232855 3.618451 3.615814 2.751074 3.590313 18 C 2.536819 6.254447 9.944072 4.298832 5.637160 19 C 6.553961 2.338597 2.347826 4.869083 4.353899 20 C 7.393724 4.115377 2.358401 4.140009 4.558645 21 C 5.883547 3.513162 5.730113 4.167518 1.340834 22 C 1.712618 6.012911 10.143152 5.040696 5.809515 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622815 11.078319 5.079521 6.601675 25 C 7.016903 5.123136 6.190623 3.986867 2.087490 26 C 4.703081 8.725491 12.393798 6.453748 7.751383 27 C 4.966721 8.026091 10.984004 4.781687 6.661458 28 C 6.077429 9.993768 13.481185 7.369583 8.772035 29 C 6.285472 9.386891 12.191234 5.952815 7.821703 30 C 6.759672 10.293561 13.391767 7.157066 8.805738 31 C 8.184270 11.679853 14.638364 8.381178 10.045561 32 H 2.797562 2.362250 6.091836 3.311034 4.052559 33 H 3.242738 3.883171 7.410620 2.565369 2.075258 34 H 3.292193 2.292311 6.380718 3.357084 2.058581 35 H 4.400356 4.960461 6.932789 2.532554 5.180699 36 H 4.822490 3.921088 5.457012 3.124461 5.120380 37 H 3.893405 4.634326 7.088427 3.854439 5.911095 38 H 5.145726 4.566170 6.341146 0.976631 2.465989 39 H 6.426542 4.495174 4.501601 2.331553 3.834341 40 H 6.972096 2.577397 2.611474 5.841756 5.043397 41 H 8.346445 5.199761 2.600923 4.762110 5.370553 42 H 5.779760 3.089616 5.749009 4.832835 2.128672 43 H 2.449534 6.823872 11.105704 6.074032 6.612445 44 H 7.958841 6.123920 6.627231 4.579153 3.128668 45 H 4.435731 8.713086 12.650816 6.959611 8.008250 46 H 4.892906 7.391538 10.046687 3.844910 5.982800 47 H 6.781244 10.861337 14.483854 8.413126 9.690641 48 H 7.109329 9.854682 12.291999 6.109286 8.119278 6 7 8 9 10 6 N 0.000000 7 N 5.116421 0.000000 8 N 6.984039 2.255387 0.000000 9 N 7.602850 10.705874 12.821480 0.000000 10 C 3.190626 2.945204 4.382884 10.306573 0.000000 11 C 2.483552 4.439154 5.825472 10.024957 1.556564 12 C 3.570184 2.419506 3.596733 10.381831 1.549781 13 C 4.631066 3.311403 4.125358 11.732337 1.531777 14 C 3.005336 5.364982 6.865033 10.069410 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500756 4.151336 4.295964 12.857688 2.570217 17 C 5.440477 3.593330 4.419245 12.084295 2.544849 18 C 1.375787 5.981887 7.792332 6.859241 4.381869 19 C 6.831897 5.041401 4.743106 14.145594 3.860762 20 C 6.782831 4.580413 4.854501 13.433750 3.839953 21 C 6.063957 2.199276 1.324018 12.357102 3.507067 22 C 2.314894 6.420816 7.942123 7.768186 4.752873 23 C 7.360570 5.196232 4.986573 14.383582 4.326882 24 C 2.448881 6.707876 8.676364 5.391769 5.483902 25 C 6.430224 1.323550 1.353589 11.829771 4.039285 26 C 3.734633 7.908855 9.797685 4.832220 6.781075 27 C 2.827773 6.492914 8.628757 4.832618 5.528844 28 C 4.870017 8.770205 10.740924 3.509772 7.875777 29 C 4.211878 7.512585 9.682150 3.509990 6.822310 30 C 5.063326 8.595626 10.690675 2.592111 7.896352 31 C 6.457772 9.729953 11.842369 1.163507 9.212512 32 H 3.327925 4.925528 5.933024 10.929880 2.141533 33 H 2.997203 2.717276 4.209215 9.414340 2.165402 34 H 4.020344 3.298786 3.917583 11.044414 2.202765 35 H 2.764027 5.292034 7.051128 9.268239 2.818816 36 H 4.039426 5.459976 6.747373 11.021178 2.763027 37 H 3.252534 6.374581 7.829937 10.138507 3.497047 38 H 3.751696 1.945939 4.034380 9.612784 1.929711 39 H 5.198541 3.498034 4.753694 11.357114 2.708861 40 H 7.576363 5.866059 5.271771 15.004206 4.724332 41 H 7.518581 5.170311 5.458717 13.820473 4.711521 42 H 6.401204 3.227051 2.154067 12.969309 3.907841 43 H 3.358744 7.255690 8.681537 7.738354 5.766004 44 H 7.142033 2.102564 2.149592 12.017171 4.873376 45 H 4.093714 8.330635 10.071040 5.636206 7.081814 46 H 2.451909 5.724572 7.913602 5.653691 4.736401 47 H 5.836860 9.731891 11.644259 3.490803 8.861382 48 H 4.845712 7.640519 9.859481 3.491150 7.146721 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061294 0.000000 15 C 1.502776 2.891388 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829232 4.486599 17 C 3.560169 3.635875 1.395881 3.610509 4.890131 18 C 3.665093 4.402268 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449836 4.852886 5.828856 20 C 4.740005 4.792661 2.440234 4.674406 6.151395 21 C 4.803389 2.523904 3.401658 5.991375 5.400264 22 C 3.912923 4.502697 6.154000 4.781116 2.437255 23 C 5.074037 5.063090 2.795241 5.183854 6.521675 24 C 4.924325 5.525274 6.981919 5.317988 3.577938 25 C 5.570152 3.465558 4.006151 6.469609 6.135780 26 C 6.153825 6.678322 8.287729 6.582859 4.722096 27 C 5.200118 5.759621 6.970121 5.365731 4.115427 28 C 7.343973 7.804648 9.381875 7.655483 5.970182 29 C 6.561704 7.031582 8.235458 6.632394 5.500954 30 C 7.521939 7.961379 9.361818 7.679725 6.298334 31 C 8.895120 9.283956 10.655543 8.982851 7.708570 32 H 1.094815 2.806991 2.638071 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187423 2.617626 34 H 2.745127 1.088800 2.861435 4.219293 3.075412 35 H 2.163787 4.186895 3.522908 1.090987 2.739410 36 H 2.169382 4.235550 2.687243 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728876 39 H 3.744755 3.881856 2.131041 3.612734 4.906710 40 H 5.162145 5.049916 3.426957 5.638179 6.479276 41 H 5.623025 5.705321 3.426524 5.378749 7.006464 42 H 4.968741 2.862451 3.710880 6.238021 5.567074 43 H 4.949706 5.363121 7.152792 5.830718 3.498245 44 H 6.419518 4.448303 4.798242 7.183163 6.978522 45 H 6.339608 6.865948 8.569701 6.883036 4.849192 46 H 4.546129 5.144272 6.109901 4.615919 3.708380 47 H 8.285433 8.716932 10.374163 8.627446 6.868294 48 H 7.026935 7.458796 8.474952 6.967905 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385810 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438159 4.091349 6.838629 4.145989 4.710857 22 C 6.647811 7.242816 1.373360 8.010549 8.523333 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880093 7.709289 1.467750 9.231640 9.085138 25 C 4.601338 4.081851 7.278750 5.196791 4.729759 26 C 9.105945 9.076193 2.508231 10.472744 10.449038 27 C 8.052208 7.459980 2.478454 9.349467 8.834828 28 C 10.292101 10.056604 3.777494 11.648700 11.439540 29 C 9.368395 8.618604 3.758438 10.645414 9.979152 30 C 10.413015 9.855467 4.267171 11.730543 11.230192 31 C 11.752555 11.064291 5.695749 13.053169 12.426114 32 H 2.755111 3.855739 4.315419 3.988772 4.828908 33 H 4.123288 4.468838 3.610831 5.446873 5.718832 34 H 2.909495 4.161982 4.710913 4.189724 5.156942 35 H 4.552317 3.809468 4.074757 5.574086 4.968776 36 H 3.364323 2.985236 5.339779 4.150940 3.836328 37 H 4.554223 4.615821 4.323936 5.523079 5.571907 38 H 3.982403 2.867090 4.857859 5.029798 4.179477 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650905 1.083854 3.414734 41 H 3.846462 2.167060 8.857130 3.404415 1.084604 42 H 3.346065 4.591625 7.107759 3.979112 5.090590 43 H 7.566522 8.278678 2.219612 8.920995 9.547910 44 H 5.482126 4.606851 7.994541 5.956911 5.141102 45 H 9.245339 9.484010 2.740933 10.617532 10.833432 46 H 7.273087 6.486964 2.665758 8.524204 7.850017 47 H 11.233629 11.093891 4.655401 12.600027 12.476181 48 H 9.695543 8.687895 4.628098 10.914035 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852706 0.000000 23 C 4.711877 8.834450 0.000000 24 C 7.857904 2.536433 9.744886 0.000000 25 C 2.089669 7.649417 5.229566 7.998814 0.000000 26 C 8.954534 3.030227 11.058677 1.403574 9.168584 27 C 7.979747 3.768084 9.669153 1.403586 7.765776 28 C 10.001033 4.411827 12.147703 2.425106 10.003174 29 C 9.135252 4.951212 10.891633 2.425922 8.729776 30 C 10.085362 5.212706 12.075192 2.799658 9.806291 31 C 11.320444 6.617607 13.334536 4.228262 10.891802 32 H 4.797430 4.233917 4.856190 5.688927 5.924346 33 H 3.247615 3.774732 6.101613 4.628387 3.889823 34 H 2.645931 4.495234 5.140687 5.978529 4.132535 35 H 6.304382 4.871083 5.720407 4.863599 6.451921 36 H 5.961863 5.803230 4.323615 6.375084 6.415189 37 H 6.875988 4.697999 5.949090 5.370884 7.496784 38 H 3.671573 5.579679 5.076558 5.535310 3.129974 39 H 4.555904 7.206193 3.375134 7.309505 4.105563 40 H 4.635735 8.529852 2.164046 9.964681 5.930760 41 H 5.521456 9.389668 2.146654 9.745898 5.205965 42 H 1.080770 6.920705 4.803166 8.245125 3.149570 43 H 7.583067 1.081193 9.807263 2.945889 8.443065 44 H 3.134987 8.478679 5.778045 8.577835 1.081206 45 H 9.134319 2.739035 11.322259 2.164496 9.572898 46 H 7.321172 4.028627 8.747724 2.148060 6.997912 47 H 10.884282 5.077075 13.148075 3.409861 10.945882 48 H 9.437016 5.892746 11.026519 3.411013 8.802488 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134054 8.076502 7.512415 8.386174 33 H 5.729700 4.906703 6.822975 6.145754 7.004426 34 H 7.021957 6.424125 8.241408 7.736829 8.559402 35 H 6.186995 4.660433 7.124842 5.841023 6.979153 36 H 7.660834 6.340010 8.715112 7.573974 8.679957 37 H 6.510594 5.574521 7.607210 6.818804 7.744365 38 H 6.873966 5.161434 7.720605 6.237151 7.446327 39 H 8.703661 6.880740 9.574881 7.945427 9.240759 40 H 11.149282 10.189552 12.374635 11.513534 12.544619 41 H 11.132866 9.363533 12.047632 10.425982 11.728997 42 H 9.277076 8.527493 10.405572 9.740996 10.619064 43 H 2.927947 4.311002 4.259806 5.312146 5.292810 44 H 9.750271 8.194423 10.476559 9.039877 10.153669 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.413000 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319122 3.301868 0.000000 34 H 9.922240 2.578394 1.778530 0.000000 35 H 8.218475 3.061680 4.287968 4.726964 0.000000 36 H 9.954881 2.501475 4.742702 4.520646 1.775697 37 H 9.050327 2.484128 4.905693 4.855740 1.774315 38 H 8.611320 4.033207 2.565760 3.473827 3.486037 39 H 10.380497 4.308753 4.507655 4.621858 3.489782 40 H 13.894231 4.521064 6.126064 4.663043 6.454494 41 H 12.859143 5.806975 6.570260 6.160506 5.525890 42 H 11.902007 4.726179 3.641570 2.544433 6.711317 43 H 6.626887 5.172552 4.590402 5.260760 5.933787 44 H 11.144808 6.857487 4.779712 5.184144 7.047414 45 H 4.583158 6.842911 5.942488 7.045520 6.646663 46 H 4.597876 5.562345 4.407712 5.911488 3.817319 47 H 2.673531 8.957458 7.718414 9.087688 8.140891 48 H 2.673378 8.041154 6.631857 8.262736 6.066183 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982530 4.821385 0.000000 39 H 3.131068 4.670169 2.395803 0.000000 40 H 4.963734 6.182563 6.006874 4.954178 0.000000 41 H 4.503585 6.272922 4.732643 2.501318 4.303077 42 H 6.195804 7.015680 4.497000 5.225856 4.232054 43 H 6.849295 5.675180 6.556684 8.260953 9.374983 44 H 7.091295 8.242625 3.648788 4.462450 6.722096 45 H 7.969803 6.712223 7.409285 9.222962 11.206598 46 H 5.513273 4.975228 4.239788 5.852970 9.414974 47 H 9.700039 8.515759 8.756411 10.637376 13.289663 48 H 7.821499 7.238579 6.321501 7.909395 11.838692 41 42 43 44 45 41 H 0.000000 42 H 5.990856 0.000000 43 H 10.432565 7.585263 0.000000 44 H 5.411266 4.166685 9.274856 0.000000 45 H 11.589529 9.336311 2.281892 10.236942 0.000000 46 H 8.334114 7.931604 4.777177 7.398059 4.298750 47 H 13.104858 11.244228 4.716771 11.428417 2.459645 48 H 10.351442 10.131941 6.331943 8.992181 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058373198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515724982 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3420 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1537 434. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001412 -0.000001719 -0.000001141 2 9 0.000000938 -0.000001148 0.000001060 3 9 -0.000000611 0.000000921 0.000002558 4 8 -0.000000561 0.000000903 0.000000765 5 7 0.000000159 -0.000000211 0.000002049 6 7 0.000000077 -0.000000372 -0.000001404 7 7 -0.000000088 0.000000225 0.000002530 8 7 -0.000000056 -0.000000744 0.000004018 9 7 -0.000000680 0.000001118 -0.000003277 10 6 -0.000000236 0.000000252 0.000000378 11 6 0.000000209 -0.000000506 -0.000000650 12 6 0.000000315 -0.000000865 0.000001070 13 6 -0.000000172 0.000000216 0.000001460 14 6 -0.000000410 0.000000748 -0.000001149 15 6 0.000000298 -0.000000450 -0.000001401 16 6 0.000000377 -0.000000233 0.000000938 17 6 -0.000000718 0.000001132 0.000001481 18 6 0.000000908 -0.000000508 -0.000001552 19 6 -0.000000066 -0.000000139 0.000001613 20 6 -0.000000882 0.000001341 0.000001863 21 6 0.000000505 -0.000000682 0.000003302 22 6 0.000000985 -0.000001495 -0.000002024 23 6 -0.000000603 0.000000566 0.000002379 24 6 0.000000042 -0.000000375 -0.000002199 25 6 0.000000416 0.000000044 0.000003527 26 6 0.000000304 -0.000000761 -0.000002719 27 6 -0.000000330 0.000000391 -0.000001485 28 6 0.000000469 -0.000000264 -0.000003282 29 6 -0.000000552 0.000000960 -0.000002192 30 6 -0.000000260 0.000000356 -0.000002564 31 6 -0.000000664 0.000000896 -0.000003008 32 1 0.000000449 -0.000000740 -0.000000554 33 1 0.000000570 -0.000000813 0.000000793 34 1 0.000000966 -0.000001220 0.000001141 35 1 -0.000000749 0.000001008 -0.000001275 36 1 -0.000000590 0.000000811 -0.000000899 37 1 -0.000000200 0.000000297 -0.000002046 38 1 -0.000000558 0.000000747 0.000001212 39 1 -0.000001179 0.000001603 0.000001226 40 1 0.000000463 -0.000000628 0.000001890 41 1 -0.000001389 0.000001978 0.000002211 42 1 0.000001022 -0.000001549 0.000003034 43 1 0.000001396 -0.000002104 -0.000002157 44 1 -0.000000585 0.000000723 0.000004132 45 1 0.000001052 -0.000001396 -0.000002940 46 1 -0.000000662 0.000000893 -0.000001403 47 1 0.000000533 -0.000000747 -0.000003466 48 1 -0.000001064 0.000001539 -0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004132 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000088 Search for a local minimum. Step number 146 out of a maximum of 270 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 146 DE= 8.19D-12 DEPred=-1.53D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.56758553D-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: 0.34712 0.65288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003100 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 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3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 -0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96708 -0.00000 -0.00002 0.00000 -0.00002 -2.96710 D90 0.17659 -0.00000 -0.00002 0.00000 -0.00002 0.17657 D91 0.18921 -0.00000 -0.00002 0.00000 -0.00002 0.18919 D92 -2.95030 -0.00000 -0.00002 0.00000 -0.00002 -2.95032 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.104813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634608 2.626969 2 9 0 -3.562399 -1.014993 1.752423 3 9 0 -6.953964 -0.905609 -1.479319 4 8 0 -0.769886 0.274420 -1.204638 5 7 0 -2.137343 1.986085 0.763343 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854318 2.696417 -0.350221 8 7 0 -3.725093 3.486003 0.631374 9 7 0 8.612473 0.930574 -1.744886 10 6 0 -1.497532 -0.216578 -0.102432 11 6 0 -0.873334 -1.583190 0.304558 12 6 0 -1.380406 0.793584 1.067044 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536708 -0.889500 15 6 0 0.488938 -1.406939 0.914056 16 6 0 -3.934270 -0.801756 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160032 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259342 2.458865 1.324978 22 6 0 2.411235 -1.234810 2.402463 23 6 0 -5.660629 -0.748165 -1.155022 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835242 3.584358 -0.383858 26 6 0 5.139126 -0.645844 1.221781 27 6 0 3.981907 -0.108051 -0.832019 28 6 0 6.341862 -0.258892 0.652611 29 6 0 5.179296 0.280064 -1.412968 30 6 0 6.366929 0.207643 -0.670668 31 6 0 7.604543 0.605916 -1.262784 32 1 0 -1.531696 -2.009325 1.068488 33 1 0 -0.329678 1.063315 1.196395 34 1 0 -1.763210 0.383646 2.000263 35 1 0 -0.133373 -2.135621 -1.652290 36 1 0 -1.793942 -2.674864 -1.328521 37 1 0 -0.424954 -3.511918 -0.571096 38 1 0 -0.984559 1.224247 -1.279153 39 1 0 -2.686338 0.080432 -2.518309 40 1 0 -5.988809 -1.266208 0.920315 41 1 0 -5.089216 -0.205171 -3.151711 42 1 0 -3.685190 2.035967 2.223798 43 1 0 3.094480 -1.210518 3.240057 44 1 0 -2.900067 4.327747 -1.166275 45 1 0 5.136998 -1.019463 2.240743 46 1 0 3.056239 -0.054330 -1.394942 47 1 0 7.263712 -0.320153 1.221969 48 1 0 5.202748 0.640944 -2.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546387 4.266723 6.301646 0.000000 5 N 4.998371 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058256 4.819710 7 N 5.870439 4.594912 6.344750 2.787847 1.350815 8 N 7.094317 4.641355 5.845244 4.734813 2.188177 9 N 9.345412 12.815768 15.676608 9.420778 11.088907 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112570 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513153 5.730096 4.167512 1.340834 22 C 1.712618 6.012918 10.143154 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079523 6.601706 25 C 7.016883 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751401 27 C 4.966722 8.026110 10.984006 4.781702 6.661517 28 C 6.077430 9.993782 13.481186 7.369583 8.772064 29 C 6.285473 9.386912 12.191235 5.952831 7.821767 30 C 6.759673 10.293579 13.391768 7.157075 8.805788 31 C 8.184272 11.679873 14.638365 8.381190 10.045616 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242716 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292313 6.380720 3.357084 2.058581 35 H 4.400366 4.960453 6.932771 2.532555 5.180698 36 H 4.822497 3.921075 5.456999 3.124470 5.120378 37 H 3.893422 4.634322 7.088420 3.854440 5.911095 38 H 5.145707 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779750 3.089600 5.748985 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074017 6.612439 44 H 7.958820 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959602 8.008249 46 H 4.892907 7.391560 10.046689 3.844935 5.982874 47 H 6.781244 10.861348 14.483854 8.413123 9.690661 48 H 7.109330 9.854705 12.292000 6.109309 8.119358 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602850 10.705932 12.821558 0.000000 10 C 3.190635 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570207 2.419505 3.596732 10.381876 1.549781 13 C 4.631070 3.311404 4.125342 11.732349 1.531776 14 C 3.005328 5.364983 6.865021 10.069392 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295948 12.857702 2.570216 17 C 5.440477 3.593330 4.419225 12.084298 2.544849 18 C 1.375787 5.981898 7.792353 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145605 3.860762 20 C 6.782830 4.580415 4.854477 13.433751 3.839953 21 C 6.063981 2.199277 1.324018 12.357173 3.507060 22 C 2.314894 6.420807 7.942126 7.768188 4.752869 23 C 7.360570 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707902 8.676402 5.391769 5.483912 25 C 6.430243 1.323550 1.353589 11.829841 4.039280 26 C 3.734634 7.908865 9.797709 4.832220 6.781079 27 C 2.827771 6.492972 8.628823 4.832619 5.528864 28 C 4.870018 8.770227 10.740962 3.509771 7.875785 29 C 4.211877 7.512650 9.682227 3.509991 6.822330 30 C 5.063325 8.595673 10.690738 2.592111 7.896367 31 C 6.457771 9.730006 11.842440 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997233 2.717273 4.209217 9.414394 2.165401 34 H 4.020366 3.298785 3.917583 11.044459 2.202767 35 H 2.764022 5.292034 7.051115 9.268222 2.818814 36 H 4.039421 5.459980 6.747356 11.021162 2.763028 37 H 3.252517 6.374582 7.829927 10.138472 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198541 3.498034 4.753674 11.357115 2.708862 40 H 7.576367 5.866062 5.271755 15.004219 4.724331 41 H 7.518578 5.170312 5.458693 13.820468 4.711520 42 H 6.401228 3.227051 2.154068 12.969381 3.907832 43 H 3.358744 7.255676 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017244 4.873372 45 H 4.093717 8.330627 10.071045 5.636205 7.081813 46 H 2.451905 5.724650 7.913682 5.653692 4.736427 47 H 5.836861 9.731904 11.644289 3.490803 8.861387 48 H 4.845709 7.640603 9.859576 3.491151 7.146746 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525301 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678337 8.287731 6.582859 4.722098 27 C 5.200116 5.759670 6.970133 5.365708 4.115425 28 C 7.343974 7.804671 9.381880 7.655478 5.970183 29 C 6.561702 7.031633 8.235470 6.632370 5.500953 30 C 7.521938 7.961418 9.361827 7.679710 6.298334 31 C 8.895119 9.283999 10.655554 8.982834 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883047 4.849196 46 H 4.546125 5.144332 6.109916 4.615885 3.708377 47 H 8.285434 8.716949 10.374166 8.627445 6.868296 48 H 7.026932 7.458856 8.474968 6.967873 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091333 6.838652 4.145974 4.710839 22 C 6.647815 7.242811 1.373360 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085136 25 C 4.601332 4.081840 7.278764 5.196785 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449035 27 C 8.052221 7.459984 2.478453 9.349477 8.834829 28 C 10.292109 10.056603 3.777494 11.648707 11.439538 29 C 9.368409 8.618608 3.758438 10.645424 9.979153 30 C 10.413027 9.855469 4.267171 11.730552 11.230191 31 C 11.752568 11.064294 5.695749 13.053179 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909498 4.161984 4.710932 4.189727 5.156944 35 H 4.552305 3.809455 4.074757 5.574071 4.968760 36 H 3.364310 2.985234 5.339777 4.150925 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591605 7.107785 3.979089 5.090567 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482120 4.606841 7.994553 5.956906 5.141092 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273103 6.486970 2.665758 8.524215 7.850019 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695560 8.687901 4.628098 10.914046 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857942 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998844 0.000000 26 C 8.954559 3.030227 11.058678 1.403573 9.168600 27 C 7.979811 3.768085 9.669157 1.403586 7.765839 28 C 10.001070 4.411828 12.147704 2.425106 10.003203 29 C 9.135324 4.951214 10.891637 2.425923 8.729848 30 C 10.085421 5.212707 12.075195 2.799659 9.806346 31 C 11.320510 6.617609 13.334540 4.228263 10.891866 32 H 4.797423 4.233919 4.856193 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628421 3.889822 34 H 2.645932 4.495238 5.140690 5.978557 4.132535 35 H 6.304372 4.871089 5.720390 4.863594 6.451912 36 H 5.961848 5.803233 4.323603 6.375077 6.415182 37 H 6.875981 4.698004 5.949084 5.370865 7.496779 38 H 3.671569 5.579666 5.076559 5.535320 3.129970 39 H 4.555890 7.206186 3.375134 7.309502 4.105551 40 H 4.635721 8.529859 2.164046 9.964689 5.930755 41 H 5.521438 9.389663 2.146654 9.745893 5.205953 42 H 1.080770 6.920716 4.803142 8.245165 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577864 1.081206 45 H 9.134326 2.739034 11.322260 2.164496 9.572894 46 H 7.321248 4.028629 8.747729 2.148060 6.997992 47 H 10.884311 5.077076 13.148075 3.409861 10.945902 48 H 9.437103 5.892748 11.026524 3.411013 8.802581 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729719 4.906763 6.823003 6.145816 7.004473 34 H 7.021974 6.424170 8.241433 7.736877 8.559440 35 H 6.186999 4.660410 7.124840 5.840998 6.979140 36 H 7.660835 6.339991 8.715108 7.573954 8.679945 37 H 6.510589 5.574480 7.607197 6.818760 7.744335 38 H 6.873966 5.161466 7.720612 6.237186 7.446349 39 H 8.703656 6.880741 9.574877 7.945428 9.240758 40 H 11.149290 10.189563 12.374643 11.513546 12.544630 41 H 11.132861 9.363529 12.047626 10.425978 11.728992 42 H 9.277106 8.527556 10.405613 9.741066 10.619125 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750284 8.194486 10.476586 9.039950 10.153724 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319173 3.301867 0.000000 34 H 9.922282 2.578393 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380497 4.308758 4.507653 4.621861 3.489772 40 H 13.894243 4.521066 6.126064 4.663045 6.454479 41 H 12.859138 5.806979 6.570258 6.160508 5.525873 42 H 11.902074 4.726168 3.641576 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260761 5.933794 44 H 11.144872 6.857484 4.779711 5.184143 7.047406 45 H 4.583157 6.842915 5.942488 7.045524 6.646677 46 H 4.597876 5.562341 4.407787 5.911542 3.817280 47 H 2.673530 8.957459 7.718433 9.087706 8.140894 48 H 2.673378 8.041150 6.631930 8.262792 6.066148 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496995 5.225839 4.232032 43 H 6.849298 5.675188 6.556668 8.260944 9.374990 44 H 7.091291 8.242620 3.648785 4.462438 6.722092 45 H 7.969813 6.712234 7.409274 9.222957 11.206605 46 H 5.513245 4.975173 4.239836 5.852974 9.414986 47 H 9.700040 8.515752 8.756412 10.637371 13.289670 48 H 7.821471 7.238524 6.321548 7.909399 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990834 0.000000 43 H 10.432560 7.585274 0.000000 44 H 5.411254 4.166685 9.274844 0.000000 45 H 11.589524 9.336324 2.281887 10.236935 0.000000 46 H 8.334112 7.931676 4.777181 7.398139 4.298749 47 H 13.104851 11.244262 4.716771 11.428434 2.459644 48 H 10.351438 10.132024 6.331948 8.992278 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056187296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513538500 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2817 2525. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001206 -0.000001699 -0.000001354 2 9 0.000000802 -0.000001147 0.000000945 3 9 -0.000000663 0.000000894 0.000002582 4 8 -0.000000548 0.000000774 0.000000567 5 7 0.000000402 -0.000000515 0.000002208 6 7 0.000000152 -0.000000154 -0.000001347 7 7 -0.000000211 0.000000156 0.000002633 8 7 0.000000275 -0.000000394 0.000003890 9 7 -0.000000779 0.000001163 -0.000003257 10 6 -0.000000031 0.000000054 0.000000542 11 6 0.000000155 -0.000000208 -0.000000567 12 6 0.000000453 -0.000000681 0.000001147 13 6 -0.000000208 0.000000264 0.000001103 14 6 -0.000000380 0.000000542 -0.000001236 15 6 0.000000437 -0.000000605 -0.000001104 16 6 0.000000259 -0.000000346 0.000001333 17 6 -0.000000795 0.000001099 0.000001432 18 6 0.000000486 -0.000000702 -0.000001766 19 6 0.000000092 -0.000000145 0.000001797 20 6 -0.000000936 0.000001327 0.000001933 21 6 0.000000616 -0.000000892 0.000003080 22 6 0.000001118 -0.000001530 -0.000001890 23 6 -0.000000510 0.000000701 0.000002068 24 6 0.000000212 -0.000000317 -0.000002111 25 6 -0.000000182 0.000000214 0.000003625 26 6 0.000000572 -0.000000776 -0.000002703 27 6 -0.000000370 0.000000544 -0.000001832 28 6 0.000000302 -0.000000412 -0.000002975 29 6 -0.000000662 0.000000925 -0.000002142 30 6 -0.000000290 0.000000445 -0.000002694 31 6 -0.000000531 0.000000839 -0.000003030 32 1 0.000000498 -0.000000708 -0.000000575 33 1 0.000000546 -0.000000786 0.000000857 34 1 0.000000909 -0.000001311 0.000001079 35 1 -0.000000718 0.000001046 -0.000001287 36 1 -0.000000579 0.000000827 -0.000000880 37 1 -0.000000226 0.000000346 -0.000002030 38 1 -0.000000568 0.000000786 0.000001251 39 1 -0.000001127 0.000001581 0.000001293 40 1 0.000000425 -0.000000637 0.000001920 41 1 -0.000001408 0.000001974 0.000002197 42 1 0.000000994 -0.000001471 0.000003018 43 1 0.000001467 -0.000002075 -0.000002146 44 1 -0.000000539 0.000000711 0.000004113 45 1 0.000001025 -0.000001423 -0.000002947 46 1 -0.000000615 0.000000898 -0.000001379 47 1 0.000000561 -0.000000758 -0.000003456 48 1 -0.000001089 0.000001581 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 Search for a local minimum. Step number 147 out of a maximum of 270 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 147 DE= -9.09D-12 DEPred=-3.10D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.93946008D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A59 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0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.003646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634629 2.626966 2 9 0 -3.562396 -1.014983 1.752428 3 9 0 -6.953971 -0.905600 -1.479302 4 8 0 -0.769888 0.274403 -1.204650 5 7 0 -2.137329 1.986084 0.763330 6 7 0 1.555952 -1.069003 0.257763 7 7 0 -1.854306 2.696409 -0.350240 8 7 0 -3.725067 3.486015 0.631365 9 7 0 8.612461 0.930612 -1.744872 10 6 0 -1.497531 -0.216586 -0.102439 11 6 0 -0.873337 -1.583198 0.304557 12 6 0 -1.380397 0.793581 1.067033 13 6 0 -2.971692 -0.418616 -0.466269 14 6 0 -0.802358 -2.536720 -0.889498 15 6 0 0.488935 -1.406949 0.914054 16 6 0 -3.934270 -0.801750 0.468439 17 6 0 -3.417890 -0.209616 -1.772298 18 6 0 2.655408 -0.964877 1.078217 19 6 0 -5.274558 -0.972001 0.160043 20 6 0 -4.752583 -0.369371 -2.133826 21 6 0 -3.259320 2.458877 1.324971 22 6 0 2.411234 -1.234828 2.402461 23 6 0 -5.660634 -0.748161 -1.155011 24 6 0 3.942449 -0.572231 0.492005 25 6 0 -2.835223 3.584358 -0.383874 26 6 0 5.139123 -0.645859 1.221778 27 6 0 3.981899 -0.108028 -0.832009 28 6 0 6.341858 -0.258898 0.652611 29 6 0 5.179286 0.280096 -1.412955 30 6 0 6.366921 0.207661 -0.670660 31 6 0 7.604534 0.605944 -1.262772 32 1 0 -1.531700 -2.009328 1.068488 33 1 0 -0.329667 1.063307 1.196380 34 1 0 -1.763200 0.383648 2.000254 35 1 0 -0.133376 -2.135639 -1.652288 36 1 0 -1.793947 -2.674874 -1.328520 37 1 0 -0.424964 -3.511932 -0.571090 38 1 0 -0.984556 1.224231 -1.279167 39 1 0 -2.686344 0.080416 -2.518312 40 1 0 -5.988809 -1.266191 0.920330 41 1 0 -5.089225 -0.205180 -3.151705 42 1 0 -3.685164 2.035988 2.223796 43 1 0 3.094479 -1.210539 3.240055 44 1 0 -2.900048 4.327743 -1.166295 45 1 0 5.136998 -1.019496 2.240733 46 1 0 3.056228 -0.054296 -1.394929 47 1 0 7.263710 -0.320170 1.221965 48 1 0 5.202736 0.640994 -2.436265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546397 4.266723 6.301645 0.000000 5 N 4.998381 3.466343 6.049072 2.944943 0.000000 6 N 2.562184 5.332394 8.686938 3.058255 4.819697 7 N 5.870450 4.594912 6.344748 2.787847 1.350815 8 N 7.094325 4.641361 5.845256 4.734816 2.188177 9 N 9.345411 12.815756 15.676608 9.420771 11.088872 10 C 3.816030 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373022 2.395640 3.814174 12 C 3.593851 2.915783 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391461 2.828921 4.996974 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232853 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254451 9.944073 4.298831 5.637167 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393723 4.115377 2.358401 4.140009 4.558644 21 C 5.883541 3.513158 5.730105 4.167514 1.340834 22 C 1.712618 6.012913 10.143152 5.040690 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622820 11.078319 5.079522 6.601688 25 C 7.016894 5.123134 6.190620 3.986864 2.087489 26 C 4.703081 8.725496 12.393798 6.453746 7.751390 27 C 4.966721 8.026099 10.984005 4.781693 6.661483 28 C 6.077430 9.993774 13.481185 7.369583 8.772047 29 C 6.285472 9.386899 12.191235 5.952822 7.821730 30 C 6.759673 10.293569 13.391767 7.157070 8.805759 31 C 8.184271 11.679861 14.638365 8.381183 10.045584 32 H 2.797563 2.362249 6.091837 3.311034 4.052558 33 H 3.242729 3.883171 7.410620 2.565367 2.075257 34 H 3.292187 2.292311 6.380719 3.357084 2.058581 35 H 4.400361 4.960458 6.932781 2.532554 5.180699 36 H 4.822493 3.921082 5.457006 3.124465 5.120379 37 H 3.893413 4.634325 7.088423 3.854440 5.911095 38 H 5.145717 4.566170 6.341147 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331554 3.834340 40 H 6.972097 2.577397 2.611474 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370552 42 H 5.779755 3.089609 5.748997 4.832831 2.128672 43 H 2.449533 6.823874 11.105705 6.074025 6.612442 44 H 7.958831 6.123918 6.627228 4.579150 3.128667 45 H 4.435731 8.713088 12.650817 6.959607 8.008250 46 H 4.892906 7.391547 10.046688 3.844921 5.982831 47 H 6.781244 10.861341 14.483854 8.413125 9.690650 48 H 7.109329 9.854691 12.292000 6.109296 8.119312 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984048 2.255387 0.000000 9 N 7.602850 10.705898 12.821513 0.000000 10 C 3.190630 2.945205 4.382880 10.306580 0.000000 11 C 2.483552 4.439155 5.825469 10.024957 1.556565 12 C 3.570194 2.419505 3.596732 10.381850 1.549781 13 C 4.631068 3.311403 4.125350 11.732342 1.531777 14 C 3.005333 5.364982 6.865027 10.069403 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500758 4.151337 4.295956 12.857694 2.570216 17 C 5.440477 3.593330 4.419235 12.084296 2.544849 18 C 1.375787 5.981891 7.792341 6.859242 4.381871 19 C 6.831898 5.041403 4.743098 14.145598 3.860762 20 C 6.782831 4.580414 4.854490 13.433751 3.839953 21 C 6.063968 2.199276 1.324018 12.357132 3.507064 22 C 2.314894 6.420811 7.942124 7.768187 4.752871 23 C 7.360570 5.196234 4.986562 14.383584 4.326882 24 C 2.448881 6.707887 8.676380 5.391769 5.483906 25 C 6.430232 1.323550 1.353589 11.829800 4.039282 26 C 3.734634 7.908859 9.797695 4.832220 6.781077 27 C 2.827772 6.492939 8.628785 4.832619 5.528853 28 C 4.870017 8.770214 10.740941 3.509772 7.875780 29 C 4.211877 7.512613 9.682183 3.509991 6.822319 30 C 5.063325 8.595645 10.690702 2.592111 7.896358 31 C 6.457771 9.729975 11.842399 1.163507 9.212519 32 H 3.327925 4.925528 5.933021 10.929879 2.141533 33 H 2.997216 2.717274 4.209216 9.414363 2.165401 34 H 4.020354 3.298785 3.917583 11.044433 2.202766 35 H 2.764025 5.292033 7.051121 9.268232 2.818815 36 H 4.039424 5.459978 6.747365 11.021172 2.763027 37 H 3.252527 6.374581 7.829932 10.138492 3.497047 38 H 3.751701 1.945939 4.034377 9.612796 1.929712 39 H 5.198542 3.498034 4.753684 11.357115 2.708862 40 H 7.576365 5.866060 5.271764 15.004211 4.724331 41 H 7.518580 5.170312 5.458706 13.820471 4.711520 42 H 6.401215 3.227051 2.154068 12.969340 3.907837 43 H 3.358744 7.255683 8.681537 7.738356 5.766001 44 H 7.142041 2.102564 2.149592 12.017201 4.873373 45 H 4.093715 8.330631 10.071042 5.636206 7.081814 46 H 2.451907 5.724605 7.913636 5.653692 4.736412 47 H 5.836860 9.731896 11.644272 3.490803 8.861384 48 H 4.845710 7.640554 9.859521 3.491151 7.146731 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829228 4.486599 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665093 4.402275 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828857 20 C 4.740004 4.792661 2.440234 4.674402 6.151394 21 C 4.803387 2.523904 3.401651 5.991371 5.400266 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074036 5.063090 2.795241 5.183849 6.521674 24 C 4.924325 5.525286 6.981922 5.317984 3.577938 25 C 5.570150 3.465557 4.006147 6.469606 6.135780 26 C 6.153826 6.678329 8.287730 6.582859 4.722097 27 C 5.200117 5.759642 6.970126 5.365721 4.115426 28 C 7.343974 7.804658 9.381877 7.655481 5.970183 29 C 6.561703 7.031603 8.235463 6.632384 5.500953 30 C 7.521939 7.961396 9.361822 7.679719 6.298334 31 C 8.895119 9.283974 10.655548 8.982844 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745129 1.088800 2.861436 4.219294 3.075416 35 H 2.163787 4.186896 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744756 3.881856 2.131041 3.612734 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479276 41 H 5.623024 5.705321 3.426524 5.378745 7.006463 42 H 4.968738 2.862451 3.710872 6.238015 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419517 4.448303 4.798238 7.183160 6.978521 45 H 6.339610 6.865949 8.569701 6.883041 4.849194 46 H 4.546128 5.144298 6.109907 4.615905 3.708378 47 H 8.285434 8.716939 10.374164 8.627446 6.868295 48 H 7.026933 7.458821 8.474959 6.967891 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751355 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438152 4.091341 6.838639 4.145982 4.710849 22 C 6.647812 7.242813 1.373360 8.010550 8.523332 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880097 7.709289 1.467750 9.231643 9.085137 25 C 4.601336 4.081845 7.278756 5.196789 4.729754 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052213 7.459982 2.478453 9.349471 8.834829 28 C 10.292104 10.056604 3.777494 11.648703 11.439539 29 C 9.368400 8.618606 3.758438 10.645418 9.979152 30 C 10.413020 9.855468 4.267171 11.730547 11.230191 31 C 11.752560 11.064293 5.695749 13.053173 12.426114 32 H 2.755112 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468837 3.610840 5.446873 5.718831 34 H 2.909496 4.161984 4.710921 4.189725 5.156943 35 H 4.552311 3.809462 4.074758 5.574079 4.968768 36 H 3.364318 2.985235 5.339778 4.150933 3.836325 37 H 4.554221 4.615820 4.323932 5.523076 5.571904 38 H 3.982403 2.867090 4.857859 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857128 3.404414 1.084604 42 H 3.346055 4.591616 7.107770 3.979101 5.090579 43 H 7.566523 8.278676 2.219612 8.920996 9.547908 44 H 5.482123 4.606846 7.994546 5.956909 5.141098 45 H 9.245341 9.484008 2.740933 10.617534 10.833431 46 H 7.273094 6.486967 2.665758 8.524208 7.850018 47 H 11.233631 11.093890 4.655401 12.600029 12.476179 48 H 9.695550 8.687898 4.628098 10.914040 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711869 8.834450 0.000000 24 C 7.857920 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229562 7.998827 0.000000 26 C 8.954545 3.030227 11.058677 1.403573 9.168591 27 C 7.979775 3.768085 9.669154 1.403586 7.765803 28 C 10.001049 4.411827 12.147703 2.425106 10.003186 29 C 9.135282 4.951212 10.891635 2.425923 8.729806 30 C 10.085387 5.212706 12.075193 2.799659 9.806314 31 C 11.320472 6.617608 13.334538 4.228263 10.891829 32 H 4.797427 4.233918 4.856191 5.688927 5.924344 33 H 3.247617 3.774731 6.101612 4.628401 3.889822 34 H 2.645931 4.495235 5.140689 5.978541 4.132535 35 H 6.304377 4.871086 5.720399 4.863597 6.451916 36 H 5.961856 5.803232 4.323609 6.375081 6.415185 37 H 6.875985 4.698002 5.949087 5.370876 7.496781 38 H 3.671571 5.579673 5.076559 5.535314 3.129971 39 H 4.555897 7.206190 3.375134 7.309504 4.105558 40 H 4.635729 8.529855 2.164046 9.964684 5.930758 41 H 5.521448 9.389666 2.146654 9.745896 5.205960 42 H 1.080770 6.920710 4.803155 8.245143 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443060 44 H 3.134987 8.478675 5.778041 8.577847 1.081206 45 H 9.134322 2.739035 11.322259 2.164496 9.572896 46 H 7.321205 4.028628 8.747726 2.148060 6.997945 47 H 10.884294 5.077076 13.148075 3.409861 10.945890 48 H 9.437053 5.892747 11.026521 3.411013 8.802527 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512414 8.386173 33 H 5.729708 4.906728 6.822987 6.145780 7.004446 34 H 7.021964 6.424144 8.241419 7.736849 8.559418 35 H 6.186997 4.660423 7.124841 5.841012 6.979148 36 H 7.660834 6.340002 8.715111 7.573966 8.679952 37 H 6.510592 5.574503 7.607204 6.818785 7.744352 38 H 6.873966 5.161448 7.720608 6.237166 7.446336 39 H 8.703659 6.880741 9.574880 7.945428 9.240759 40 H 11.149285 10.189556 12.374638 11.513539 12.544623 41 H 11.132864 9.363531 12.047629 10.425980 11.728995 42 H 9.277089 8.527520 10.405590 9.741026 10.619090 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750276 8.194450 10.476570 9.039908 10.153692 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319143 3.301868 0.000000 34 H 9.922258 2.578394 1.778530 0.000000 35 H 8.218469 3.061681 4.287971 4.726965 0.000000 36 H 9.954875 2.501474 4.742704 4.520646 1.775697 37 H 9.050313 2.484129 4.905695 4.855742 1.774315 38 H 8.611331 4.033207 2.565758 3.473827 3.486037 39 H 10.380498 4.308755 4.507654 4.621860 3.489778 40 H 13.894236 4.521064 6.126064 4.663044 6.454487 41 H 12.859141 5.806976 6.570259 6.160507 5.525882 42 H 11.902036 4.726174 3.641573 2.544433 6.711311 43 H 6.626888 5.172553 4.590398 5.260759 5.933791 44 H 11.144835 6.857486 4.779711 5.184144 7.047409 45 H 4.583158 6.842913 5.942488 7.045522 6.646669 46 H 4.597876 5.562343 4.407744 5.911511 3.817302 47 H 2.673530 8.957458 7.718422 9.087695 8.140893 48 H 2.673378 8.041153 6.631888 8.262760 6.066168 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131071 4.670169 2.395803 0.000000 40 H 4.963726 6.182560 6.006874 4.954178 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303077 42 H 6.195794 7.015675 4.496997 5.225848 4.232043 43 H 6.849297 5.675184 6.556676 8.260949 9.374985 44 H 7.091292 8.242622 3.648786 4.462444 6.722094 45 H 7.969808 6.712228 7.409280 9.222960 11.206601 46 H 5.513261 4.975204 4.239808 5.852972 9.414978 47 H 9.700039 8.515756 8.756411 10.637374 13.289666 48 H 7.821487 7.238555 6.321521 7.909397 11.838698 41 42 43 44 45 41 H 0.000000 42 H 5.990846 0.000000 43 H 10.432563 7.585267 0.000000 44 H 5.411261 4.166685 9.274850 0.000000 45 H 11.589527 9.336317 2.281890 10.236939 0.000000 46 H 8.334113 7.931635 4.777178 7.398093 4.298749 47 H 13.104855 11.244242 4.716771 11.428423 2.459645 48 H 10.351440 10.131976 6.331945 8.992221 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058088235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515439725 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3343 2804. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001296 -0.000001697 -0.000001243 2 9 0.000000852 -0.000001159 0.000001008 3 9 -0.000000649 0.000000903 0.000002564 4 8 -0.000000527 0.000000805 0.000000651 5 7 0.000000240 -0.000000369 0.000002195 6 7 0.000000139 -0.000000264 -0.000001378 7 7 -0.000000109 0.000000212 0.000002579 8 7 0.000000147 -0.000000596 0.000003983 9 7 -0.000000794 0.000001116 -0.000003241 10 6 -0.000000154 0.000000138 0.000000473 11 6 0.000000160 -0.000000352 -0.000000633 12 6 0.000000425 -0.000000768 0.000001121 13 6 -0.000000206 0.000000235 0.000001253 14 6 -0.000000398 0.000000632 -0.000001194 15 6 0.000000365 -0.000000533 -0.000001227 16 6 0.000000292 -0.000000282 0.000001115 17 6 -0.000000722 0.000001115 0.000001486 18 6 0.000000673 -0.000000601 -0.000001686 19 6 0.000000044 -0.000000146 0.000001720 20 6 -0.000000932 0.000001337 0.000001890 21 6 0.000000551 -0.000000821 0.000003165 22 6 0.000001047 -0.000001523 -0.000001943 23 6 -0.000000535 0.000000632 0.000002246 24 6 0.000000157 -0.000000332 -0.000002149 25 6 0.000000051 0.000000174 0.000003553 26 6 0.000000404 -0.000000762 -0.000002720 27 6 -0.000000362 0.000000457 -0.000001655 28 6 0.000000361 -0.000000384 -0.000002990 29 6 -0.000000718 0.000000935 -0.000002215 30 6 -0.000000366 0.000000378 -0.000002609 31 6 -0.000000355 0.000000945 -0.000003127 32 1 0.000000491 -0.000000721 -0.000000562 33 1 0.000000562 -0.000000798 0.000000834 34 1 0.000000936 -0.000001267 0.000001099 35 1 -0.000000729 0.000001032 -0.000001282 36 1 -0.000000575 0.000000822 -0.000000882 37 1 -0.000000216 0.000000333 -0.000002038 38 1 -0.000000574 0.000000780 0.000001234 39 1 -0.000001153 0.000001597 0.000001260 40 1 0.000000445 -0.000000636 0.000001901 41 1 -0.000001405 0.000001981 0.000002191 42 1 0.000001015 -0.000001489 0.000002990 43 1 0.000001438 -0.000002088 -0.000002150 44 1 -0.000000558 0.000000721 0.000004120 45 1 0.000001047 -0.000001399 -0.000002946 46 1 -0.000000620 0.000000892 -0.000001397 47 1 0.000000580 -0.000000744 -0.000003456 48 1 -0.000001060 0.000001560 -0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 Search for a local minimum. Step number 148 out of a maximum of 270 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 148 DE= 3.18D-12 DEPred=-2.00D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.74133238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006439 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 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0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.688860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634553 2.626977 2 9 0 -3.562407 -1.015020 1.752409 3 9 0 -6.953946 -0.905632 -1.479360 4 8 0 -0.769883 0.274462 -1.204608 5 7 0 -2.137379 1.986087 0.763379 6 7 0 1.555966 -1.068990 0.257762 7 7 0 -1.854346 2.696439 -0.350170 8 7 0 -3.725160 3.485970 0.631395 9 7 0 8.612502 0.930480 -1.744923 10 6 0 -1.497535 -0.216557 -0.102417 11 6 0 -0.873326 -1.583170 0.304560 12 6 0 -1.380430 0.793592 1.067074 13 6 0 -2.971688 -0.418601 -0.466269 14 6 0 -0.802339 -2.536674 -0.889508 15 6 0 0.488945 -1.406913 0.914058 16 6 0 -3.934270 -0.801770 0.468420 17 6 0 -3.417873 -0.209583 -1.772299 18 6 0 2.655421 -0.964848 1.078218 19 6 0 -5.274552 -0.972037 0.160004 20 6 0 -4.752559 -0.369353 -2.133846 21 6 0 -3.259400 2.458835 1.324997 22 6 0 2.411239 -1.234764 2.402467 23 6 0 -5.660616 -0.748178 -1.155050 24 6 0 3.942466 -0.572231 0.491998 25 6 0 -2.835288 3.584359 -0.383816 26 6 0 5.139132 -0.645805 1.221789 27 6 0 3.981930 -0.108112 -0.832045 28 6 0 6.341873 -0.258877 0.652610 29 6 0 5.179322 0.279979 -1.413003 30 6 0 6.366950 0.207595 -0.670690 31 6 0 7.604568 0.605843 -1.262814 32 1 0 -1.531685 -2.009317 1.068486 33 1 0 -0.329706 1.063334 1.196434 34 1 0 -1.763235 0.383640 2.000286 35 1 0 -0.133368 -2.135572 -1.652297 36 1 0 -1.793929 -2.674838 -1.328525 37 1 0 -0.424927 -3.511884 -0.571117 38 1 0 -0.984564 1.224288 -1.279113 39 1 0 -2.686324 0.080476 -2.518300 40 1 0 -5.988807 -1.266254 0.920277 41 1 0 -5.089192 -0.205147 -3.151726 42 1 0 -3.685257 2.035915 2.223802 43 1 0 3.094481 -1.210462 3.240063 44 1 0 -2.900114 4.327757 -1.166225 45 1 0 5.136998 -1.019373 2.240769 46 1 0 3.056266 -0.054420 -1.394979 47 1 0 7.263718 -0.320107 1.221980 48 1 0 5.202782 0.640811 -2.436336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454410 0.000000 3 F 8.770172 4.686025 0.000000 4 O 4.546363 4.266721 6.301647 0.000000 5 N 4.998345 3.466341 6.049069 2.944941 0.000000 6 N 2.562184 5.332413 8.686938 3.058262 4.819745 7 N 5.870406 4.594914 6.344754 2.787847 1.350814 8 N 7.094294 4.641343 5.845213 4.734802 2.188177 9 N 9.345414 12.815799 15.676611 9.420798 11.088996 10 C 3.816009 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106480 6.373019 2.395639 3.814176 12 C 3.593816 2.915782 6.358912 2.408900 1.444730 13 C 4.998072 2.372171 4.137866 2.423515 2.826770 14 C 3.952715 4.112558 6.391439 2.828927 4.996972 15 C 1.749287 4.155703 7.834306 2.983356 4.293335 16 C 5.234480 1.353657 3.594869 3.737732 3.329859 17 C 6.232843 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254473 9.944075 4.298824 5.637204 19 C 6.553967 2.338599 2.347826 4.869084 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558637 21 C 5.883513 3.513141 5.730072 4.167503 1.340835 22 C 1.712617 6.012929 10.143156 5.040664 5.809511 23 C 7.505222 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622848 11.078321 5.079526 6.601753 25 C 7.016853 5.123128 6.190605 3.986855 2.087488 26 C 4.703081 8.725518 12.393799 6.453739 7.751426 27 C 4.966723 8.026139 10.984009 4.781725 6.661606 28 C 6.077431 9.993801 13.481186 7.369584 8.772106 29 C 6.285475 9.386942 12.191238 5.952856 7.821864 30 C 6.759675 10.293606 13.391770 7.157089 8.805862 31 C 8.184274 11.679902 14.638367 8.381207 10.045699 32 H 2.797569 2.362247 6.091844 3.311034 4.052556 33 H 3.242683 3.883171 7.410618 2.565361 2.075257 34 H 3.292161 2.292315 6.380724 3.357084 2.058581 35 H 4.400381 4.960440 6.932744 2.532556 5.180696 36 H 4.822508 3.921054 5.456978 3.124484 5.120375 37 H 3.893447 4.634316 7.088409 3.854442 5.911095 38 H 5.145678 4.566169 6.341150 0.976631 2.465987 39 H 6.426525 4.495174 4.501600 2.331559 3.834333 40 H 6.972107 2.577398 2.611475 5.841756 5.043395 41 H 8.346437 5.199760 2.600922 4.762113 5.370545 42 H 5.779736 3.089580 5.748951 4.832817 2.128672 43 H 2.449531 6.823890 11.105709 6.073995 6.612431 44 H 7.958788 6.123913 6.627214 4.579143 3.128666 45 H 4.435732 8.713103 12.650819 6.959588 8.008247 46 H 4.892908 7.391592 10.046692 3.844973 5.982986 47 H 6.781245 10.861365 14.483855 8.413120 9.690690 48 H 7.109332 9.854740 12.292003 6.109345 8.119477 6 7 8 9 10 6 N 0.000000 7 N 5.116470 0.000000 8 N 6.984093 2.255388 0.000000 9 N 7.602850 10.706019 12.821674 0.000000 10 C 3.190649 2.945206 4.382864 10.306618 0.000000 11 C 2.483552 4.439158 5.825458 10.024956 1.556566 12 C 3.570241 2.419504 3.596731 10.381944 1.549781 13 C 4.631077 3.311405 4.125320 11.732367 1.531776 14 C 3.005316 5.364985 6.865003 10.069365 2.546714 15 C 1.297479 4.891501 6.463658 8.861477 2.529085 16 C 5.500770 4.151341 4.295928 12.857723 2.570215 17 C 5.440478 3.593331 4.419195 12.084304 2.544848 18 C 1.375788 5.981915 7.792383 6.859243 4.381880 19 C 6.831906 5.041409 4.743064 14.145621 3.860761 20 C 6.782829 4.580417 4.854444 13.433752 3.839952 21 C 6.064016 2.199277 1.324018 12.357279 3.507050 22 C 2.314893 6.420793 7.942129 7.768191 4.752863 23 C 7.360572 5.196240 4.986520 14.383593 4.326881 24 C 2.448880 6.707941 8.676457 5.391771 5.483925 25 C 6.430272 1.323549 1.353590 11.829944 4.039274 26 C 3.734636 7.908880 9.797745 4.832220 6.781086 27 C 2.827767 6.493060 8.628923 4.832620 5.528893 28 C 4.870019 8.770259 10.741018 3.509771 7.875796 29 C 4.211874 7.512748 9.682342 3.509992 6.822361 30 C 5.063325 8.595742 10.690830 2.592111 7.896389 31 C 6.457771 9.730085 11.842546 1.163507 9.212554 32 H 3.327924 4.925529 5.933006 10.929877 2.141534 33 H 2.997277 2.717267 4.209221 9.414474 2.165400 34 H 4.020400 3.298785 3.917584 11.044525 2.202769 35 H 2.764014 5.292034 7.051095 9.268198 2.818811 36 H 4.039413 5.459986 6.747332 11.021139 2.763030 37 H 3.252493 6.374584 7.829912 10.138419 3.497048 38 H 3.751721 1.945940 4.034366 9.612855 1.929712 39 H 5.198541 3.498033 4.753646 11.357116 2.708864 40 H 7.576374 5.866067 5.271734 15.004238 4.724330 41 H 7.518574 5.170314 5.458657 13.820461 4.711520 42 H 6.401263 3.227052 2.154069 12.969489 3.907819 43 H 3.358744 7.255655 8.681539 7.738364 5.765989 44 H 7.142077 2.102564 2.149591 12.017350 4.873367 45 H 4.093722 8.330613 10.071049 5.636204 7.081812 46 H 2.451899 5.724767 7.913804 5.653693 4.736466 47 H 5.836863 9.731921 11.644331 3.490802 8.861394 48 H 4.845705 7.640730 9.859719 3.491153 7.146783 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502776 2.891401 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829210 4.486604 17 C 3.560169 3.635873 1.395881 3.610497 4.890126 18 C 3.665095 4.402309 5.860731 4.277695 2.217203 19 C 4.445804 4.370859 2.449836 4.852861 5.828860 20 C 4.740003 4.792659 2.440234 4.674387 6.151391 21 C 4.803379 2.523903 3.401625 5.991351 5.400275 22 C 3.912923 4.502695 6.153996 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183829 6.521674 24 C 4.924325 5.525342 6.981933 5.317966 3.577938 25 C 5.570145 3.465555 4.006132 6.469594 6.135780 26 C 6.153829 6.678360 8.287735 6.582859 4.722100 27 C 5.200113 5.759742 6.970150 5.365673 4.115423 28 C 7.343976 7.804706 9.381887 7.655472 5.970185 29 C 6.561699 7.031709 8.235489 6.632333 5.500951 30 C 7.521938 7.961477 9.361841 7.679687 6.298334 31 C 8.895118 9.284063 10.655569 8.982809 7.708571 32 H 1.094815 2.806988 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617641 34 H 2.745135 1.088800 2.861440 4.219296 3.075432 35 H 2.163787 4.186901 3.522883 1.090986 2.739415 36 H 2.169382 4.235550 2.687230 1.093196 3.442140 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728867 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162140 5.049916 3.426957 5.638150 6.479281 41 H 5.623023 5.705319 3.426524 5.378732 7.006457 42 H 4.968724 2.862449 3.710837 6.237987 5.567087 43 H 4.949705 5.363110 7.152786 5.830729 3.498245 44 H 6.419512 4.448301 4.798226 7.183149 6.978519 45 H 6.339618 6.865950 8.569700 6.883063 4.849201 46 H 4.546120 5.144424 6.109939 4.615833 3.708373 47 H 8.285437 8.716973 10.374170 8.627446 6.868298 48 H 7.026926 7.458948 8.474991 6.967824 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751353 0.000000 19 C 1.385810 2.786107 7.982959 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438127 4.091309 6.838685 4.145953 4.710814 22 C 6.647820 7.242804 1.373359 8.010559 8.523325 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880114 7.709289 1.467749 9.231657 9.085134 25 C 4.601325 4.081824 7.278785 5.196778 4.729733 26 C 9.105960 9.076188 2.508231 10.472757 10.449032 27 C 8.052241 7.459990 2.478453 9.349492 8.834831 28 C 10.292121 10.056602 3.777495 11.648716 11.439535 29 C 9.368430 8.618615 3.758438 10.645440 9.979154 30 C 10.413045 9.855472 4.267172 11.730565 11.230190 31 C 11.752588 11.064298 5.695750 13.053194 12.426114 32 H 2.755116 3.855751 4.315421 3.988778 4.828918 33 H 4.123287 4.468833 3.610883 5.446873 5.718827 34 H 2.909502 4.161987 4.710960 4.189731 5.156947 35 H 4.552287 3.809436 4.074757 5.574049 4.968736 36 H 3.364291 2.985232 5.339774 4.150902 3.836312 37 H 4.554211 4.615815 4.323914 5.523063 5.571895 38 H 3.982404 2.867090 4.857861 5.029801 4.179479 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650922 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346017 4.591577 7.107822 3.979057 5.090535 43 H 7.566530 8.278665 2.219612 8.921005 9.547901 44 H 5.482115 4.606826 7.994570 5.956900 5.141078 45 H 9.245348 9.484002 2.740935 10.617542 10.833426 46 H 7.273127 6.486981 2.665757 8.524232 7.850023 47 H 11.233645 11.093886 4.655402 12.600041 12.476173 48 H 9.695585 8.687912 4.628097 10.914064 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852720 0.000000 23 C 4.711836 8.834452 0.000000 24 C 7.857997 2.536434 9.744891 0.000000 25 C 2.089669 7.649403 5.229547 7.998889 0.000000 26 C 8.954596 3.030226 11.058680 1.403573 9.168622 27 C 7.979907 3.768087 9.669163 1.403586 7.765933 28 C 10.001125 4.411829 12.147707 2.425106 10.003245 29 C 9.135431 4.951216 10.891644 2.425923 8.729956 30 C 10.085508 5.212710 12.075200 2.799660 9.806427 31 C 11.320608 6.617612 13.334545 4.228264 10.891960 32 H 4.797414 4.233921 4.856198 5.688926 5.924338 33 H 3.247624 3.774725 6.101611 4.628472 3.889820 34 H 2.645932 4.495244 5.140694 5.978599 4.132534 35 H 6.304358 4.871098 5.720365 4.863585 6.451900 36 H 5.961827 5.803237 4.323584 6.375068 6.415174 37 H 6.875970 4.698012 5.949074 5.370837 7.496771 38 H 3.671563 5.579646 5.076561 5.535335 3.129964 39 H 4.555869 7.206175 3.375134 7.309499 4.105534 40 H 4.635703 8.529868 2.164046 9.964701 5.930749 41 H 5.521412 9.389656 2.146654 9.745887 5.205936 42 H 1.080771 6.920732 4.803109 8.245224 3.149571 43 H 7.583075 1.081193 9.807265 2.945892 8.443043 44 H 3.134987 8.478660 5.778028 8.577906 1.081206 45 H 9.134335 2.739032 11.322261 2.164496 9.572885 46 H 7.321363 4.028631 8.747737 2.148059 6.998112 47 H 10.884353 5.077076 13.148077 3.409862 10.945929 48 H 9.437234 5.892751 11.026532 3.411013 8.802721 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729746 4.906854 6.823045 6.145909 7.004544 34 H 7.022000 6.424238 8.241470 7.736949 8.559498 35 H 6.187005 4.660374 7.124839 5.840961 6.979121 36 H 7.660836 6.339963 8.715104 7.573923 8.679926 37 H 6.510581 5.574418 7.607177 6.818695 7.744291 38 H 6.873967 5.161514 7.720622 6.237238 7.446382 39 H 8.703649 6.880744 9.574872 7.945431 9.240757 40 H 11.149300 10.189579 12.374656 11.513563 12.544646 41 H 11.132853 9.363524 12.047618 10.425971 11.728985 42 H 9.277149 8.527650 10.405673 9.741172 10.619214 43 H 2.927946 4.311010 4.259810 5.312156 5.292819 44 H 9.750303 8.194580 10.476626 9.040061 10.153805 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319249 3.301864 0.000000 34 H 9.922345 2.578392 1.778530 0.000000 35 H 8.218438 3.061681 4.287985 4.726971 0.000000 36 H 9.954845 2.501471 4.742710 4.520643 1.775697 37 H 9.050244 2.484133 4.905702 4.855747 1.774315 38 H 8.611384 4.033208 2.565751 3.473827 3.486037 39 H 10.380497 4.308766 4.507650 4.621863 3.489758 40 H 13.894261 4.521067 6.126065 4.663049 6.454457 41 H 12.859130 5.806985 6.570255 6.160510 5.525849 42 H 11.902174 4.726154 3.641583 2.544433 6.711286 43 H 6.626897 5.172555 4.590384 5.260762 5.933804 44 H 11.144968 6.857480 4.779708 5.184143 7.047394 45 H 4.583157 6.842920 5.942487 7.045530 6.646700 46 H 4.597877 5.562335 4.407902 5.911625 3.817221 47 H 2.673530 8.957460 7.718461 9.087734 8.140901 48 H 2.673379 8.041145 6.632041 8.262878 6.066096 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982549 4.821387 0.000000 39 H 3.131085 4.670170 2.395804 0.000000 40 H 4.963690 6.182545 6.006876 4.954179 0.000000 41 H 4.503575 6.272911 4.732645 2.501316 4.303076 42 H 6.195752 7.015653 4.496988 5.225815 4.232002 43 H 6.849303 5.675198 6.556644 8.260931 9.375001 44 H 7.091285 8.242612 3.648780 4.462421 6.722088 45 H 7.969829 6.712251 7.409258 9.222948 11.206613 46 H 5.513203 4.975089 4.239909 5.852981 9.415004 47 H 9.700041 8.515744 8.756414 10.637363 13.289681 48 H 7.821429 7.238441 6.321619 7.909406 11.838725 41 42 43 44 45 41 H 0.000000 42 H 5.990801 0.000000 43 H 10.432552 7.585288 0.000000 44 H 5.411238 4.166686 9.274827 0.000000 45 H 11.589518 9.336340 2.281880 10.236922 0.000000 46 H 8.334108 7.931785 4.777187 7.398261 4.298749 47 H 13.104842 11.244312 4.716771 11.428457 2.459643 48 H 10.351433 10.132149 6.331955 8.992423 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865718 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052126903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509477324 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001010 -0.000001641 -0.000001619 2 9 0.000000625 -0.000001164 0.000000889 3 9 -0.000000755 0.000000850 0.000002590 4 8 -0.000000500 0.000000548 0.000000252 5 7 0.000000348 -0.000000895 0.000002752 6 7 0.000000397 0.000000171 -0.000001468 7 7 -0.000000138 0.000000142 0.000002628 8 7 0.000000687 -0.000000193 0.000004007 9 7 -0.000000881 0.000001194 -0.000003253 10 6 0.000000117 -0.000000276 0.000000825 11 6 -0.000000056 0.000000206 -0.000000636 12 6 0.000000713 -0.000000493 0.000001278 13 6 -0.000000364 0.000000305 0.000000652 14 6 -0.000000335 0.000000274 -0.000001382 15 6 0.000000534 -0.000000850 -0.000000528 16 6 0.000000043 -0.000000428 0.000001493 17 6 -0.000000723 0.000001049 0.000001590 18 6 -0.000000079 -0.000000982 -0.000002018 19 6 0.000000418 -0.000000154 0.000002072 20 6 -0.000001024 0.000001324 0.000001955 21 6 0.000000814 -0.000001174 0.000002710 22 6 0.000001195 -0.000001603 -0.000001579 23 6 -0.000000420 0.000000835 0.000001863 24 6 0.000000522 -0.000000212 -0.000002001 25 6 -0.000000990 0.000000534 0.000003602 26 6 0.000000918 -0.000000777 -0.000002661 27 6 -0.000000385 0.000000754 -0.000002340 28 6 0.000000105 -0.000000511 -0.000002757 29 6 -0.000000555 0.000000849 -0.000001973 30 6 -0.000000285 0.000000611 -0.000002977 31 6 -0.000000669 0.000000683 -0.000002896 32 1 0.000000599 -0.000000668 -0.000000575 33 1 0.000000531 -0.000000729 0.000000950 34 1 0.000000854 -0.000001411 0.000000939 35 1 -0.000000693 0.000001087 -0.000001273 36 1 -0.000000525 0.000000853 -0.000000832 37 1 -0.000000259 0.000000411 -0.000002000 38 1 -0.000000576 0.000000895 0.000001306 39 1 -0.000001068 0.000001564 0.000001356 40 1 0.000000387 -0.000000650 0.000001926 41 1 -0.000001461 0.000001983 0.000002115 42 1 0.000001018 -0.000001291 0.000002833 43 1 0.000001552 -0.000002027 -0.000002169 44 1 -0.000000475 0.000000733 0.000004043 45 1 0.000000982 -0.000001446 -0.000002928 46 1 -0.000000587 0.000000888 -0.000001370 47 1 0.000000582 -0.000000767 -0.000003419 48 1 -0.000001147 0.000001600 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004043 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000114 Search for a local minimum. Step number 149 out of a maximum of 270 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 149 DE= 6.09D-11 DEPred=-2.69D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.22807928D-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: 0.42686 0.57314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003615 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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-3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96713 0.00000 0.00002 -0.00000 0.00002 -2.96711 D90 0.17655 0.00000 0.00002 -0.00000 0.00002 0.17656 D91 0.18916 0.00000 0.00002 -0.00000 0.00002 0.18918 D92 -2.95036 0.00000 0.00003 -0.00000 0.00002 -2.95034 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 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3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.444796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634598 2.626969 2 9 0 -3.562400 -1.015000 1.752419 3 9 0 -6.953962 -0.905613 -1.479325 4 8 0 -0.769886 0.274428 -1.204633 5 7 0 -2.137350 1.986085 0.763351 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854324 2.696421 -0.350211 8 7 0 -3.725104 3.485997 0.631381 9 7 0 8.612479 0.930556 -1.744892 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583187 0.304557 12 6 0 -1.380410 0.793585 1.067049 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802349 -2.536701 -0.889504 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801759 0.468431 17 6 0 -3.417883 -0.209601 -1.772298 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972016 0.160027 20 6 0 -4.752574 -0.369362 -2.133834 21 6 0 -3.259352 2.458860 1.324984 22 6 0 2.411236 -1.234802 2.402463 23 6 0 -5.660627 -0.748167 -1.155027 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835251 3.584359 -0.383847 26 6 0 5.139126 -0.645831 1.221784 27 6 0 3.981913 -0.108068 -0.832026 28 6 0 6.341863 -0.258884 0.652613 29 6 0 5.179302 0.280042 -1.412977 30 6 0 6.366934 0.207633 -0.670672 31 6 0 7.604549 0.605901 -1.262789 32 1 0 -1.531694 -2.009324 1.068486 33 1 0 -0.329683 1.063318 1.196402 34 1 0 -1.763214 0.383643 2.000267 35 1 0 -0.133372 -2.135611 -1.652293 36 1 0 -1.793939 -2.674859 -1.328524 37 1 0 -0.424949 -3.511912 -0.571102 38 1 0 -0.984561 1.224255 -1.279146 39 1 0 -2.686337 0.080442 -2.518307 40 1 0 -5.988808 -1.266218 0.920308 41 1 0 -5.089213 -0.205164 -3.151714 42 1 0 -3.685200 2.035958 2.223801 43 1 0 3.094479 -1.210508 3.240058 44 1 0 -2.900077 4.327750 -1.166263 45 1 0 5.136996 -1.019435 2.240752 46 1 0 3.056246 -0.054357 -1.394953 47 1 0 7.263712 -0.320135 1.221975 48 1 0 5.202757 0.640908 -2.436298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546383 4.266722 6.301646 0.000000 5 N 4.998365 3.466343 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819716 7 N 5.870432 4.594912 6.344750 2.787847 1.350815 8 N 7.094311 4.641355 5.845241 4.734812 2.188177 9 N 9.345412 12.815774 15.676610 9.420783 11.088924 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593836 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254459 9.944074 4.298829 5.637182 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883528 3.513152 5.730093 4.167511 1.340834 22 C 1.712617 6.012919 10.143154 5.040680 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622831 11.078321 5.079524 6.601715 25 C 7.016876 5.123132 6.190614 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751402 27 C 4.966722 8.026116 10.984008 4.781708 6.661537 28 C 6.077430 9.993784 13.481186 7.369584 8.772069 29 C 6.285474 9.386918 12.191238 5.952838 7.821789 30 C 6.759674 10.293584 13.391770 7.157079 8.805802 31 C 8.184272 11.679878 14.638367 8.381194 10.045633 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242709 3.883171 7.410619 2.565365 2.075257 34 H 3.292175 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960451 6.932767 2.532555 5.180698 36 H 4.822499 3.921071 5.456996 3.124472 5.120377 37 H 3.893427 4.634320 7.088418 3.854440 5.911095 38 H 5.145701 4.566170 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779745 3.089599 5.748982 4.832826 2.128672 43 H 2.449532 6.823880 11.105706 6.074013 6.612437 44 H 7.958813 6.123916 6.627222 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959599 8.008244 46 H 4.892907 7.391567 10.046692 3.844946 5.982902 47 H 6.781244 10.861349 14.483855 8.413123 9.690663 48 H 7.109331 9.854713 12.292003 6.109319 8.119386 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984066 2.255388 0.000000 9 N 7.602850 10.705951 12.821580 0.000000 10 C 3.190638 2.945205 4.382874 10.306597 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570213 2.419505 3.596732 10.381889 1.549781 13 C 4.631072 3.311404 4.125339 11.732353 1.531776 14 C 3.005326 5.364984 6.865019 10.069387 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151338 4.295947 12.857706 2.570216 17 C 5.440478 3.593330 4.419221 12.084301 2.544848 18 C 1.375787 5.981902 7.792358 6.859242 4.381875 19 C 6.831902 5.041405 4.743086 14.145608 3.860761 20 C 6.782831 4.580414 4.854473 13.433753 3.839953 21 C 6.063987 2.199277 1.324018 12.357193 3.507059 22 C 2.314894 6.420804 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986547 14.383589 4.326882 24 C 2.448881 6.707910 8.676411 5.391770 5.483914 25 C 6.430249 1.323550 1.353589 11.829862 4.039279 26 C 3.734635 7.908866 9.797712 4.832220 6.781080 27 C 2.827769 6.492993 8.628846 4.832619 5.528871 28 C 4.870018 8.770232 10.740969 3.509772 7.875787 29 C 4.211876 7.512673 9.682252 3.509991 6.822338 30 C 5.063325 8.595687 10.690755 2.592111 7.896372 31 C 6.457771 9.730023 11.842461 1.163507 9.212534 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997240 2.717272 4.209218 9.414409 2.165401 34 H 4.020372 3.298785 3.917583 11.044471 2.202767 35 H 2.764020 5.292034 7.051113 9.268217 2.818814 36 H 4.039419 5.459981 6.747353 11.021158 2.763029 37 H 3.252513 6.374582 7.829925 10.138461 3.497047 38 H 3.751709 1.945940 4.034374 9.612822 1.929712 39 H 5.198542 3.498033 4.753670 11.357117 2.708862 40 H 7.576368 5.866062 5.271754 15.004223 4.724331 41 H 7.518579 5.170311 5.458688 13.820469 4.711520 42 H 6.401234 3.227051 2.154068 12.969401 3.907831 43 H 3.358744 7.255672 8.681537 7.738359 5.765996 44 H 7.142056 2.102564 2.149592 12.017266 4.873371 45 H 4.093719 8.330620 10.071038 5.636205 7.081812 46 H 2.451903 5.724680 7.913713 5.653692 4.736437 47 H 5.836862 9.731904 11.644291 3.490803 8.861387 48 H 4.845708 7.640634 9.859610 3.491152 7.146755 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486601 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402288 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521674 24 C 4.924325 5.525309 6.981927 5.317977 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678339 8.287732 6.582860 4.722098 27 C 5.200115 5.759686 6.970138 5.365699 4.115425 28 C 7.343975 7.804676 9.381881 7.655478 5.970184 29 C 6.561701 7.031649 8.235475 6.632361 5.500952 30 C 7.521938 7.961429 9.361830 7.679705 6.298334 31 C 8.895119 9.284011 10.655558 8.982829 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638165 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567080 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978521 45 H 6.339614 6.865945 8.569700 6.883052 4.849197 46 H 4.546124 5.144354 6.109923 4.615871 3.708376 47 H 8.285435 8.716950 10.374167 8.627447 6.868296 48 H 7.026930 7.458877 8.474974 6.967860 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091330 6.838657 4.145972 4.710836 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709290 1.467750 9.231649 9.085137 25 C 4.601332 4.081837 7.278768 5.196784 4.729746 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052226 7.459987 2.478453 9.349481 8.834831 28 C 10.292111 10.056604 3.777494 11.648708 11.439538 29 C 9.368414 8.618612 3.758438 10.645428 9.979155 30 C 10.413031 9.855471 4.267171 11.730555 11.230192 31 C 11.752572 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610857 5.446873 5.718830 34 H 2.909498 4.161985 4.710936 4.189728 5.156944 35 H 4.552302 3.809453 4.074757 5.574068 4.968757 36 H 3.364307 2.985234 5.339776 4.150922 3.836321 37 H 4.554217 4.615819 4.323925 5.523071 5.571902 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591602 7.107790 3.979087 5.090564 43 H 7.566525 8.278671 2.219612 8.920999 9.547905 44 H 5.482120 4.606838 7.994556 5.956905 5.141090 45 H 9.245343 9.484005 2.740934 10.617536 10.833429 46 H 7.273109 6.486975 2.665757 8.524220 7.850022 47 H 11.233636 11.093889 4.655401 12.600033 12.476178 48 H 9.695566 8.687906 4.628098 10.914052 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711858 8.834451 0.000000 24 C 7.857951 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229556 7.998853 0.000000 26 C 8.954562 3.030226 11.058678 1.403573 9.168601 27 C 7.979832 3.768086 9.669159 1.403586 7.765861 28 C 10.001077 4.411828 12.147705 2.425106 10.003209 29 C 9.135347 4.951214 10.891640 2.425923 8.729873 30 C 10.085437 5.212708 12.075197 2.799659 9.806363 31 C 11.320528 6.617610 13.334542 4.228263 10.891885 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628430 3.889821 34 H 2.645932 4.495237 5.140691 5.978564 4.132535 35 H 6.304370 4.871091 5.720387 4.863592 6.451911 36 H 5.961846 5.803234 4.323600 6.375075 6.415182 37 H 6.875979 4.698006 5.949082 5.370860 7.496778 38 H 3.671569 5.579663 5.076559 5.535324 3.129969 39 H 4.555887 7.206184 3.375134 7.309503 4.105548 40 H 4.635720 8.529859 2.164046 9.964691 5.930755 41 H 5.521435 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920717 4.803139 8.245175 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778036 8.577873 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572887 46 H 7.321276 4.028630 8.747732 2.148060 6.998023 47 H 10.884314 5.077075 13.148076 3.409862 10.945903 48 H 9.437133 5.892749 11.026528 3.411013 8.802615 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906783 6.823009 6.145836 7.004487 34 H 7.021976 6.424185 8.241438 7.736892 8.559451 35 H 6.187002 4.660401 7.124841 5.840989 6.979136 36 H 7.660836 6.339984 8.715109 7.573946 8.679941 37 H 6.510590 5.574465 7.607195 6.818745 7.744326 38 H 6.873966 5.161478 7.720614 6.237199 7.446357 39 H 8.703656 6.880744 9.574878 7.945431 9.240760 40 H 11.149290 10.189566 12.374645 11.513550 12.544633 41 H 11.132860 9.363530 12.047626 10.425979 11.728992 42 H 9.277109 8.527576 10.405620 9.741088 10.619140 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750285 8.194509 10.476592 9.039977 10.153741 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319187 3.301866 0.000000 34 H 9.922294 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287976 4.726967 0.000000 36 H 9.954862 2.501473 4.742706 4.520645 1.775697 37 H 9.050284 2.484130 4.905698 4.855743 1.774315 38 H 8.611355 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308760 4.507652 4.621861 3.489771 40 H 13.894247 4.521065 6.126065 4.663046 6.454476 41 H 12.859139 5.806980 6.570257 6.160508 5.525871 42 H 11.902092 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172553 4.590392 5.260760 5.933796 44 H 11.144893 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842916 5.942482 7.045521 6.646684 46 H 4.597876 5.562339 4.407815 5.911561 3.817264 47 H 2.673531 8.957459 7.718435 9.087708 8.140897 48 H 2.673378 8.041149 6.631955 8.262812 6.066135 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670170 2.395803 0.000000 40 H 4.963712 6.182554 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195779 7.015667 4.496994 5.225836 4.232030 43 H 6.849299 5.675189 6.556664 8.260942 9.374991 44 H 7.091290 8.242619 3.648784 4.462435 6.722092 45 H 7.969819 6.712242 7.409269 9.222955 11.206604 46 H 5.513233 4.975152 4.239856 5.852978 9.414991 47 H 9.700042 8.515754 8.756411 10.637370 13.289671 48 H 7.821460 7.238504 6.321566 7.909403 11.838711 41 42 43 44 45 41 H 0.000000 42 H 5.990830 0.000000 43 H 10.432558 7.585273 0.000000 44 H 5.411251 4.166685 9.274841 0.000000 45 H 11.589524 9.336319 2.281884 10.236927 0.000000 46 H 8.334114 7.931702 4.777183 7.398171 4.298749 47 H 13.104851 11.244265 4.716770 11.428434 2.459644 48 H 10.351440 10.132052 6.331951 8.992314 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054746333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512097485 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2671 1914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001137 -0.000001687 -0.000001416 2 9 0.000000818 -0.000001183 0.000001095 3 9 -0.000000581 0.000000897 0.000002605 4 8 -0.000000542 0.000000717 0.000000499 5 7 0.000000380 -0.000000522 0.000002211 6 7 0.000000071 -0.000000204 -0.000001310 7 7 -0.000000166 0.000000299 0.000002590 8 7 0.000000215 -0.000000377 0.000003956 9 7 -0.000000826 0.000001121 -0.000003243 10 6 0.000000069 0.000000022 0.000000630 11 6 0.000000198 -0.000000197 -0.000000591 12 6 0.000000547 -0.000000715 0.000001191 13 6 -0.000000093 0.000000304 0.000001031 14 6 -0.000000359 0.000000544 -0.000001239 15 6 0.000000453 -0.000000579 -0.000001087 16 6 0.000000117 -0.000000354 0.000001316 17 6 -0.000000880 0.000001115 0.000001319 18 6 0.000000516 -0.000000671 -0.000001909 19 6 0.000000014 -0.000000153 0.000001729 20 6 -0.000000980 0.000001308 0.000001996 21 6 0.000000562 -0.000000923 0.000003096 22 6 0.000001107 -0.000001548 -0.000001778 23 6 -0.000000492 0.000000711 0.000002048 24 6 0.000000286 -0.000000291 -0.000002113 25 6 -0.000000118 0.000000123 0.000003576 26 6 0.000000515 -0.000000761 -0.000002716 27 6 -0.000000396 0.000000522 -0.000001808 28 6 0.000000282 -0.000000432 -0.000002879 29 6 -0.000000705 0.000000903 -0.000002162 30 6 -0.000000364 0.000000439 -0.000002703 31 6 -0.000000375 0.000000905 -0.000003096 32 1 0.000000499 -0.000000706 -0.000000562 33 1 0.000000513 -0.000000783 0.000000860 34 1 0.000000895 -0.000001319 0.000001061 35 1 -0.000000732 0.000001041 -0.000001269 36 1 -0.000000579 0.000000824 -0.000000880 37 1 -0.000000236 0.000000361 -0.000002034 38 1 -0.000000577 0.000000815 0.000001274 39 1 -0.000001112 0.000001588 0.000001308 40 1 0.000000447 -0.000000643 0.000001923 41 1 -0.000001400 0.000001978 0.000002206 42 1 0.000000972 -0.000001462 0.000003007 43 1 0.000001511 -0.000002064 -0.000002124 44 1 -0.000000548 0.000000731 0.000004101 45 1 0.000001029 -0.000001413 -0.000002936 46 1 -0.000000604 0.000000892 -0.000001391 47 1 0.000000591 -0.000000745 -0.000003445 48 1 -0.000001080 0.000001574 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 Search for a local minimum. Step number 150 out of a maximum of 270 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 150 DE= -7.19D-11 DEPred=-3.44D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 8.97D-05 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 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.49904561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003646 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 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0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.504880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634555 2.626977 2 9 0 -3.562408 -1.015023 1.752408 3 9 0 -6.953946 -0.905630 -1.479362 4 8 0 -0.769882 0.274461 -1.204608 5 7 0 -2.137379 1.986086 0.763379 6 7 0 1.555966 -1.068990 0.257763 7 7 0 -1.854346 2.696438 -0.350171 8 7 0 -3.725156 3.485973 0.631398 9 7 0 8.612501 0.930481 -1.744925 10 6 0 -1.497535 -0.216558 -0.102417 11 6 0 -0.873326 -1.583171 0.304561 12 6 0 -1.380431 0.793591 1.067074 13 6 0 -2.971688 -0.418602 -0.466270 14 6 0 -0.802339 -2.536675 -0.889507 15 6 0 0.488945 -1.406914 0.914058 16 6 0 -3.934270 -0.801771 0.468419 17 6 0 -3.417872 -0.209582 -1.772300 18 6 0 2.655420 -0.964848 1.078217 19 6 0 -5.274553 -0.972038 0.160002 20 6 0 -4.752559 -0.369351 -2.133847 21 6 0 -3.259398 2.458836 1.324999 22 6 0 2.411240 -1.234766 2.402467 23 6 0 -5.660616 -0.748177 -1.155051 24 6 0 3.942465 -0.572230 0.491998 25 6 0 -2.835286 3.584360 -0.383815 26 6 0 5.139131 -0.645801 1.221789 27 6 0 3.981930 -0.108114 -0.832046 28 6 0 6.341871 -0.258873 0.652611 29 6 0 5.179322 0.279977 -1.413004 30 6 0 6.366949 0.207597 -0.670691 31 6 0 7.604567 0.605845 -1.262815 32 1 0 -1.531685 -2.009318 1.068487 33 1 0 -0.329706 1.063332 1.196436 34 1 0 -1.763237 0.383638 2.000285 35 1 0 -0.133368 -2.135574 -1.652296 36 1 0 -1.793929 -2.674839 -1.328525 37 1 0 -0.424928 -3.511885 -0.571115 38 1 0 -0.984564 1.224286 -1.279113 39 1 0 -2.686324 0.080477 -2.518300 40 1 0 -5.988808 -1.266255 0.920275 41 1 0 -5.089191 -0.205144 -3.151727 42 1 0 -3.685255 2.035918 2.223804 43 1 0 3.094482 -1.210464 3.240063 44 1 0 -2.900112 4.327758 -1.166224 45 1 0 5.136997 -1.019367 2.240771 46 1 0 3.056266 -0.054424 -1.394981 47 1 0 7.263717 -0.320101 1.221981 48 1 0 5.202782 0.640807 -2.436339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770173 4.686025 0.000000 4 O 4.546364 4.266722 6.301647 0.000000 5 N 4.998346 3.466344 6.049068 2.944941 0.000000 6 N 2.562184 5.332413 8.686938 3.058260 4.819743 7 N 5.870407 4.594916 6.344753 2.787848 1.350815 8 N 7.094295 4.641348 5.845217 4.734804 2.188177 9 N 9.345414 12.815800 15.676610 9.420797 11.088994 10 C 3.816009 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106480 6.373020 2.395639 3.814176 12 C 3.593817 2.915783 6.358912 2.408901 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952714 4.112557 6.391441 2.828927 4.996972 15 C 1.749286 4.155703 7.834307 2.983356 4.293335 16 C 5.234482 1.353657 3.594868 3.737732 3.329860 17 C 6.232844 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254474 9.944076 4.298823 5.637203 19 C 6.553969 2.338599 2.347826 4.869084 4.353897 20 C 7.393719 4.115377 2.358400 4.140011 4.558637 21 C 5.883514 3.513145 5.730075 4.167505 1.340835 22 C 1.712617 6.012931 10.143157 5.040664 5.809511 23 C 7.505224 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622849 11.078321 5.079525 6.601752 25 C 7.016854 5.123131 6.190605 3.986857 2.087489 26 C 4.703081 8.725518 12.393799 6.453737 7.751423 27 C 4.966723 8.026140 10.984008 4.781724 6.661606 28 C 6.077431 9.993802 13.481186 7.369583 8.772103 29 C 6.285475 9.386943 12.191237 5.952855 7.821864 30 C 6.759675 10.293607 13.391769 7.157088 8.805860 31 C 8.184274 11.679903 14.638366 8.381206 10.045698 32 H 2.797569 2.362247 6.091846 3.311034 4.052555 33 H 3.242683 3.883172 7.410618 2.565362 2.075257 34 H 3.292163 2.292316 6.380722 3.357084 2.058581 35 H 4.400380 4.960440 6.932746 2.532556 5.180697 36 H 4.822507 3.921053 5.456980 3.124484 5.120375 37 H 3.893446 4.634314 7.088410 3.854442 5.911095 38 H 5.145678 4.566170 6.341149 0.976631 2.465988 39 H 6.426525 4.495174 4.501600 2.331558 3.834332 40 H 6.972109 2.577397 2.611475 5.841756 5.043396 41 H 8.346438 5.199760 2.600922 4.762113 5.370544 42 H 5.779737 3.089586 5.748955 4.832819 2.128672 43 H 2.449531 6.823892 11.105711 6.073995 6.612433 44 H 7.958789 6.123916 6.627215 4.579145 3.128667 45 H 4.435732 8.713103 12.650819 6.959586 8.008244 46 H 4.892908 7.391594 10.046692 3.844973 5.982988 47 H 6.781245 10.861365 14.483854 8.413118 9.690687 48 H 7.109332 9.854741 12.292002 6.109344 8.119478 6 7 8 9 10 6 N 0.000000 7 N 5.116468 0.000000 8 N 6.984092 2.255388 0.000000 9 N 7.602850 10.706017 12.821670 0.000000 10 C 3.190648 2.945206 4.382866 10.306617 0.000000 11 C 2.483552 4.439158 5.825459 10.024956 1.556566 12 C 3.570240 2.419505 3.596731 10.381943 1.549781 13 C 4.631077 3.311405 4.125324 11.732366 1.531776 14 C 3.005317 5.364986 6.865006 10.069365 2.546714 15 C 1.297479 4.891500 6.463659 8.861477 2.529084 16 C 5.500770 4.151342 4.295933 12.857723 2.570215 17 C 5.440478 3.593330 4.419198 12.084303 2.544849 18 C 1.375788 5.981914 7.792382 6.859243 4.381880 19 C 6.831906 5.041409 4.743069 14.145620 3.860761 20 C 6.782829 4.580415 4.854447 13.433750 3.839953 21 C 6.064015 2.199277 1.324018 12.357276 3.507052 22 C 2.314893 6.420794 7.942129 7.768191 4.752863 23 C 7.360572 5.196238 4.986525 14.383591 4.326881 24 C 2.448881 6.707939 8.676454 5.391771 5.483925 25 C 6.430270 1.323549 1.353590 11.829941 4.039275 26 C 3.734637 7.908877 9.797740 4.832220 6.781084 27 C 2.827767 6.493060 8.628923 4.832620 5.528892 28 C 4.870019 8.770257 10.741013 3.509772 7.875795 29 C 4.211874 7.512747 9.682341 3.509992 6.822360 30 C 5.063325 8.595740 10.690827 2.592112 7.896388 31 C 6.457771 9.730084 11.842543 1.163507 9.212553 32 H 3.327924 4.925528 5.933008 10.929876 2.141534 33 H 2.997276 2.717269 4.209221 9.414474 2.165401 34 H 4.020400 3.298785 3.917584 11.044526 2.202768 35 H 2.764014 5.292034 7.051098 9.268197 2.818811 36 H 4.039413 5.459986 6.747336 11.021139 2.763030 37 H 3.252494 6.374584 7.829915 10.138420 3.497048 38 H 3.751719 1.945941 4.034368 9.612853 1.929712 39 H 5.198540 3.498031 4.753648 11.357114 2.708863 40 H 7.576374 5.866067 5.271740 15.004238 4.724330 41 H 7.518574 5.170311 5.458660 13.820459 4.711520 42 H 6.401262 3.227051 2.154068 12.969487 3.907822 43 H 3.358744 7.255657 8.681539 7.738364 5.765990 44 H 7.142076 2.102564 2.149591 12.017347 4.873368 45 H 4.093723 8.330609 10.071044 5.636205 7.081810 46 H 2.451898 5.724769 7.913805 5.653693 4.736466 47 H 5.836863 9.731918 11.644325 3.490803 8.861393 48 H 4.845705 7.640731 9.859719 3.491153 7.146783 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061281 0.000000 15 C 1.502776 2.891401 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829210 4.486605 17 C 3.560170 3.635872 1.395881 3.610499 4.890127 18 C 3.665094 4.402309 5.860731 4.277695 2.217202 19 C 4.445805 4.370859 2.449836 4.852861 5.828861 20 C 4.740004 4.792659 2.440234 4.674389 6.151392 21 C 4.803380 2.523903 3.401628 5.991353 5.400275 22 C 3.912923 4.502696 6.153997 4.781124 2.437255 23 C 5.074035 5.063089 2.795242 5.183831 6.521675 24 C 4.924325 5.525341 6.981933 5.317966 3.577938 25 C 5.570146 3.465556 4.006134 6.469596 6.135780 26 C 6.153829 6.678358 8.287735 6.582859 4.722100 27 C 5.200113 5.759743 6.970150 5.365672 4.115423 28 C 7.343976 7.804704 9.381886 7.655472 5.970185 29 C 6.561699 7.031709 8.235488 6.632333 5.500951 30 C 7.521938 7.961476 9.361840 7.679687 6.298334 31 C 8.895118 9.284063 10.655569 8.982809 7.708571 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617640 34 H 2.745134 1.088800 2.861439 4.219295 3.075433 35 H 2.163787 4.186901 3.522884 1.090986 2.739414 36 H 2.169382 4.235549 2.687230 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225246 2.418016 2.703416 3.785476 3.728866 39 H 3.744760 3.881854 2.131042 3.612735 4.906704 40 H 5.162141 5.049916 3.426957 5.638150 6.479282 41 H 5.623024 5.705318 3.426524 5.378734 7.006458 42 H 4.968726 2.862449 3.710841 6.237990 5.567087 43 H 4.949705 5.363111 7.152787 5.830728 3.498245 44 H 6.419513 4.448301 4.798228 7.183151 6.978519 45 H 6.339618 6.865948 8.569699 6.883064 4.849201 46 H 4.546119 5.144426 6.109939 4.615832 3.708373 47 H 8.285437 8.716971 10.374170 8.627446 6.868298 48 H 7.026926 7.458949 8.474991 6.967823 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751352 0.000000 19 C 1.385810 2.786107 7.982960 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438131 4.091311 6.838684 4.145957 4.710816 22 C 6.647821 7.242805 1.373359 8.010561 8.523326 23 C 2.370400 2.387672 8.613414 1.388713 1.387846 24 C 7.880115 7.709288 1.467749 9.231657 9.085134 25 C 4.601327 4.081825 7.278784 5.196780 4.729734 26 C 9.105960 9.076187 2.508231 10.472757 10.449031 27 C 8.052241 7.459989 2.478453 9.349492 8.834830 28 C 10.292121 10.056601 3.777495 11.648716 11.439534 29 C 9.368430 8.618614 3.758438 10.645439 9.979153 30 C 10.413045 9.855471 4.267172 11.730565 11.230189 31 C 11.752588 11.064297 5.695750 13.053193 12.426113 32 H 2.755117 3.855752 4.315421 3.988779 4.828919 33 H 4.123288 4.468833 3.610882 5.446874 5.718828 34 H 2.909500 4.161985 4.710961 4.189730 5.156945 35 H 4.552287 3.809438 4.074756 5.574049 4.968738 36 H 3.364291 2.985234 5.339774 4.150902 3.836315 37 H 4.554210 4.615817 4.323914 5.523063 5.571898 38 H 3.982405 2.867090 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650923 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346022 4.591580 7.107821 3.979063 5.090538 43 H 7.566532 8.278666 2.219612 8.921007 9.547902 44 H 5.482117 4.606827 7.994569 5.956902 5.141079 45 H 9.245348 9.484001 2.740935 10.617542 10.833425 46 H 7.273127 6.486980 2.665757 8.524232 7.850022 47 H 11.233645 11.093885 4.655402 12.600041 12.476173 48 H 9.695585 8.687911 4.628097 10.914064 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852720 0.000000 23 C 4.711839 8.834453 0.000000 24 C 7.857995 2.536434 9.744891 0.000000 25 C 2.089669 7.649403 5.229548 7.998887 0.000000 26 C 8.954592 3.030226 11.058679 1.403573 9.168618 27 C 7.979906 3.768088 9.669162 1.403586 7.765933 28 C 10.001121 4.411828 12.147706 2.425106 10.003241 29 C 9.135430 4.951217 10.891643 2.425923 8.729955 30 C 10.085505 5.212710 12.075199 2.799660 9.806425 31 C 11.320605 6.617612 13.334545 4.228264 10.891958 32 H 4.797415 4.233921 4.856200 5.688926 5.924338 33 H 3.247623 3.774725 6.101611 4.628471 3.889821 34 H 2.645932 4.495246 5.140692 5.978600 4.132534 35 H 6.304360 4.871096 5.720367 4.863584 6.451903 36 H 5.961830 5.803236 4.323586 6.375067 6.415176 37 H 6.875971 4.698011 5.949076 5.370838 7.496773 38 H 3.671565 5.579646 5.076561 5.535334 3.129965 39 H 4.555870 7.206175 3.375134 7.309498 4.105534 40 H 4.635707 8.529870 2.164046 9.964701 5.930752 41 H 5.521414 9.389657 2.146654 9.745886 5.205936 42 H 1.080771 6.920732 4.803113 8.245223 3.149571 43 H 7.583075 1.081193 9.807267 2.945892 8.443043 44 H 3.134987 8.478660 5.778029 8.577904 1.081206 45 H 9.134330 2.739032 11.322261 2.164496 9.572881 46 H 7.321365 4.028632 8.747736 2.148059 6.998114 47 H 10.884349 5.077075 13.148076 3.409862 10.945924 48 H 9.437234 5.892752 11.026531 3.411013 8.802721 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729744 4.906855 6.823043 6.145910 7.004544 34 H 7.022000 6.424240 8.241470 7.736951 8.559499 35 H 6.187005 4.660373 7.124838 5.840960 6.979120 36 H 7.660836 6.339961 8.715104 7.573922 8.679926 37 H 6.510583 5.574418 7.607179 6.818695 7.744291 38 H 6.873964 5.161513 7.720620 6.237237 7.446380 39 H 8.703648 6.880743 9.574870 7.945430 9.240756 40 H 11.149300 10.189579 12.374656 11.513563 12.544646 41 H 11.132852 9.363523 12.047617 10.425970 11.728983 42 H 9.277146 8.527650 10.405670 9.741171 10.619212 43 H 2.927945 4.311011 4.259809 5.312157 5.292819 44 H 9.750299 8.194579 10.476621 9.040059 10.153802 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085233 3.412909 2.159829 48 H 3.878313 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319249 3.301863 0.000000 34 H 9.922346 2.578391 1.778530 0.000000 35 H 8.218437 3.061681 4.287985 4.726970 0.000000 36 H 9.954845 2.501471 4.742710 4.520641 1.775697 37 H 9.050245 2.484132 4.905702 4.855746 1.774315 38 H 8.611382 4.033208 2.565753 3.473827 3.486038 39 H 10.380496 4.308767 4.507650 4.621861 3.489761 40 H 13.894261 4.521068 6.126065 4.663048 6.454457 41 H 12.859129 5.806987 6.570255 6.160508 5.525852 42 H 11.902172 4.726156 3.641581 2.544433 6.711288 43 H 6.626897 5.172555 4.590384 5.260765 5.933803 44 H 11.144965 6.857481 4.779709 5.184143 7.047396 45 H 4.583157 6.842921 5.942484 7.045529 6.646700 46 H 4.597877 5.562335 4.407905 5.911627 3.817218 47 H 2.673531 8.957460 7.718459 9.087733 8.140901 48 H 2.673379 8.041144 6.632044 8.262880 6.066095 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982549 4.821387 0.000000 39 H 3.131087 4.670172 2.395802 0.000000 40 H 4.963690 6.182545 6.006876 4.954179 0.000000 41 H 4.503578 6.272914 4.732644 2.501316 4.303076 42 H 6.195755 7.015655 4.496989 5.225817 4.232008 43 H 6.849303 5.675197 6.556644 8.260931 9.375003 44 H 7.091287 8.242614 3.648781 4.462422 6.722090 45 H 7.969830 6.712253 7.409255 9.222947 11.206614 46 H 5.513200 4.975088 4.239909 5.852980 9.415004 47 H 9.700042 8.515746 8.756411 10.637362 13.289682 48 H 7.821427 7.238441 6.321619 7.909404 11.838725 41 42 43 44 45 41 H 0.000000 42 H 5.990804 0.000000 43 H 10.432553 7.585289 0.000000 44 H 5.411238 4.166686 9.274827 0.000000 45 H 11.589517 9.336336 2.281878 10.236917 0.000000 46 H 8.334107 7.931786 4.777188 7.398262 4.298749 47 H 13.104841 11.244307 4.716770 11.428452 2.459643 48 H 10.351431 10.132150 6.331956 8.992424 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3050556771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2507907364 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001108 -0.000001666 -0.000001530 2 9 0.000000645 -0.000001125 0.000000748 3 9 -0.000000817 0.000000855 0.000002565 4 8 -0.000000552 0.000000644 0.000000346 5 7 0.000000360 -0.000000838 0.000002646 6 7 0.000000426 0.000000092 -0.000001444 7 7 -0.000000142 0.000000071 0.000002643 8 7 0.000000653 -0.000000260 0.000003877 9 7 -0.000000804 0.000001208 -0.000003269 10 6 0.000000035 -0.000000180 0.000000701 11 6 -0.000000015 0.000000097 -0.000000590 12 6 0.000000575 -0.000000504 0.000001195 13 6 -0.000000415 0.000000266 0.000000839 14 6 -0.000000364 0.000000337 -0.000001344 15 6 0.000000483 -0.000000789 -0.000000675 16 6 0.000000233 -0.000000409 0.000001537 17 6 -0.000000697 0.000001058 0.000001614 18 6 0.000000031 -0.000000924 -0.000001819 19 6 0.000000400 -0.000000148 0.000002066 20 6 -0.000000963 0.000001340 0.000001884 21 6 0.000000806 -0.000001025 0.000002757 22 6 0.000001207 -0.000001555 -0.000001761 23 6 -0.000000447 0.000000798 0.000001916 24 6 0.000000385 -0.000000266 -0.000002019 25 6 -0.000000901 0.000000515 0.000003702 26 6 0.000000877 -0.000000779 -0.000002667 27 6 -0.000000362 0.000000711 -0.000002213 28 6 0.000000168 -0.000000465 -0.000002883 29 6 -0.000000536 0.000000884 -0.000002012 30 6 -0.000000251 0.000000563 -0.000002885 31 6 -0.000000767 0.000000685 -0.000002883 32 1 0.000000567 -0.000000682 -0.000000585 33 1 0.000000560 -0.000000740 0.000000923 34 1 0.000000872 -0.000001387 0.000000989 35 1 -0.000000688 0.000001084 -0.000001288 36 1 -0.000000550 0.000000845 -0.000000852 37 1 -0.000000241 0.000000373 -0.000002003 38 1 -0.000000556 0.000000846 0.000001290 39 1 -0.000001083 0.000001567 0.000001323 40 1 0.000000379 -0.000000646 0.000001925 41 1 -0.000001450 0.000001976 0.000002137 42 1 0.000001014 -0.000001360 0.000002902 43 1 0.000001492 -0.000002043 -0.000002195 44 1 -0.000000477 0.000000699 0.000004075 45 1 0.000000984 -0.000001442 -0.000002946 46 1 -0.000000605 0.000000893 -0.000001366 47 1 0.000000552 -0.000000765 -0.000003445 48 1 -0.000001131 0.000001592 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004075 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000090 Search for a local minimum. Step number 151 out of a maximum of 270 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 151 DE= 9.09D-13 DEPred=-8.50D-12 R=-1.07D-01 Trust test=-1.07D-01 RLast= 8.63D-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 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.62735626D-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: 0.28048 0.71952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002547 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 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 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.625403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634586 2.626972 2 9 0 -3.562403 -1.015008 1.752416 3 9 0 -6.953957 -0.905617 -1.479337 4 8 0 -0.769885 0.274437 -1.204626 5 7 0 -2.137358 1.986085 0.763359 6 7 0 1.555960 -1.068995 0.257763 7 7 0 -1.854330 2.696425 -0.350199 8 7 0 -3.725118 3.485992 0.631387 9 7 0 8.612485 0.930535 -1.744903 10 6 0 -1.497534 -0.216570 -0.102426 11 6 0 -0.873330 -1.583182 0.304558 12 6 0 -1.380417 0.793586 1.067057 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802346 -2.536694 -0.889504 15 6 0 0.488940 -1.406929 0.914056 16 6 0 -3.934270 -0.801763 0.468427 17 6 0 -3.417880 -0.209595 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972023 0.160019 20 6 0 -4.752570 -0.369358 -2.133838 21 6 0 -3.259364 2.458853 1.324989 22 6 0 2.411237 -1.234792 2.402464 23 6 0 -5.660624 -0.748169 -1.155035 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835260 3.584360 -0.383837 26 6 0 5.139127 -0.645821 1.221786 27 6 0 3.981918 -0.108083 -0.832032 28 6 0 6.341865 -0.258878 0.652613 29 6 0 5.179308 0.280021 -1.412986 30 6 0 6.366938 0.207623 -0.670678 31 6 0 7.604554 0.605885 -1.262797 32 1 0 -1.531691 -2.009323 1.068487 33 1 0 -0.329690 1.063321 1.196413 34 1 0 -1.763222 0.383641 2.000272 35 1 0 -0.133370 -2.135601 -1.652293 36 1 0 -1.793936 -2.674854 -1.328524 37 1 0 -0.424943 -3.511904 -0.571105 38 1 0 -0.984561 1.224263 -1.279136 39 1 0 -2.686333 0.080453 -2.518305 40 1 0 -5.988808 -1.266230 0.920297 41 1 0 -5.089206 -0.205157 -3.151718 42 1 0 -3.685215 2.035947 2.223803 43 1 0 3.094481 -1.210496 3.240059 44 1 0 -2.900085 4.327753 -1.166251 45 1 0 5.136995 -1.019412 2.240758 46 1 0 3.056252 -0.054379 -1.394962 47 1 0 7.263713 -0.320121 1.221978 48 1 0 5.202764 0.640876 -2.436311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546378 4.266723 6.301646 0.000000 5 N 4.998360 3.466345 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058258 4.819724 7 N 5.870425 4.594915 6.344750 2.787848 1.350815 8 N 7.094307 4.641355 5.845236 4.734810 2.188177 9 N 9.345413 12.815782 15.676610 9.420787 11.088944 10 C 3.816018 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593831 2.915784 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112564 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834307 2.983361 4.293331 16 C 5.234481 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254464 9.944075 4.298826 5.637188 19 C 6.553966 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558639 21 C 5.883525 3.513152 5.730089 4.167510 1.340835 22 C 1.712618 6.012923 10.143155 5.040675 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078321 5.079524 6.601725 25 C 7.016870 5.123134 6.190612 3.986861 2.087489 26 C 4.703081 8.725508 12.393799 6.453741 7.751407 27 C 4.966722 8.026124 10.984008 4.781713 6.661557 28 C 6.077430 9.993790 13.481186 7.369583 8.772078 29 C 6.285474 9.386926 12.191237 5.952843 7.821811 30 C 6.759674 10.293591 13.391769 7.157081 8.805818 31 C 8.184273 11.679886 14.638366 8.381197 10.045651 32 H 2.797566 2.362247 6.091842 3.311034 4.052556 33 H 3.242701 3.883172 7.410619 2.565365 2.075257 34 H 3.292173 2.292314 6.380720 3.357084 2.058581 35 H 4.400372 4.960447 6.932762 2.532556 5.180698 36 H 4.822501 3.921065 5.456992 3.124475 5.120377 37 H 3.893432 4.634318 7.088417 3.854441 5.911095 38 H 5.145695 4.566170 6.341148 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331556 3.834335 40 H 6.972104 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779744 3.089598 5.748975 4.832825 2.128672 43 H 2.449532 6.823885 11.105708 6.074008 6.612436 44 H 7.958807 6.123918 6.627221 4.579148 3.128667 45 H 4.435731 8.713096 12.650818 6.959594 8.008242 46 H 4.892908 7.391576 10.046691 3.844954 5.982928 47 H 6.781244 10.861354 14.483854 8.413120 9.690668 48 H 7.109331 9.854722 12.292002 6.109326 8.119413 6 7 8 9 10 6 N 0.000000 7 N 5.116452 0.000000 8 N 6.984073 2.255388 0.000000 9 N 7.602850 10.705969 12.821605 0.000000 10 C 3.190640 2.945206 4.382873 10.306602 0.000000 11 C 2.483552 4.439156 5.825464 10.024956 1.556565 12 C 3.570220 2.419505 3.596732 10.381905 1.549781 13 C 4.631073 3.311404 4.125337 11.732356 1.531776 14 C 3.005323 5.364984 6.865016 10.069380 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500765 4.151340 4.295945 12.857711 2.570216 17 C 5.440478 3.593329 4.419216 12.084301 2.544849 18 C 1.375787 5.981905 7.792364 6.859242 4.381876 19 C 6.831903 5.041406 4.743083 14.145612 3.860762 20 C 6.782830 4.580414 4.854467 13.433751 3.839953 21 C 6.063995 2.199277 1.324018 12.357216 3.507058 22 C 2.314894 6.420801 7.942126 7.768189 4.752866 23 C 7.360571 5.196236 4.986543 14.383589 4.326882 24 C 2.448881 6.707918 8.676423 5.391770 5.483917 25 C 6.430254 1.323550 1.353589 11.829884 4.039279 26 C 3.734636 7.908867 9.797718 4.832220 6.781081 27 C 2.827769 6.493013 8.628868 4.832619 5.528877 28 C 4.870019 8.770238 10.740980 3.509772 7.875789 29 C 4.211875 7.512695 9.682278 3.509991 6.822344 30 C 5.063325 8.595702 10.690775 2.592111 7.896376 31 C 6.457771 9.730040 11.842483 1.163507 9.212540 32 H 3.327924 4.925528 5.933014 10.929877 2.141533 33 H 2.997250 2.717272 4.209218 9.414428 2.165401 34 H 4.020380 3.298785 3.917583 11.044488 2.202767 35 H 2.764018 5.292034 7.051110 9.268211 2.818813 36 H 4.039417 5.459982 6.747350 11.021152 2.763029 37 H 3.252508 6.374583 7.829923 10.138449 3.497047 38 H 3.751711 1.945940 4.034373 9.612830 1.929712 39 H 5.198541 3.498031 4.753665 11.357115 2.708862 40 H 7.576370 5.866064 5.271752 15.004227 4.724331 41 H 7.518577 5.170310 5.458681 13.820465 4.711520 42 H 6.401242 3.227051 2.154068 12.969425 3.907829 43 H 3.358744 7.255668 8.681538 7.738361 5.765995 44 H 7.142061 2.102564 2.149592 12.017288 4.873371 45 H 4.093720 8.330614 10.071037 5.636205 7.081811 46 H 2.451901 5.724707 7.913741 5.653692 4.736446 47 H 5.836862 9.731906 11.644299 3.490803 8.861388 48 H 4.845707 7.640663 9.859642 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829218 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402294 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828859 20 C 4.740004 4.792659 2.440234 4.674396 6.151393 21 C 4.803383 2.523904 3.401639 5.991362 5.400271 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183840 6.521675 24 C 4.924325 5.525318 6.981929 5.317973 3.577938 25 C 5.570148 3.465556 4.006140 6.469601 6.135780 26 C 6.153828 6.678344 8.287732 6.582860 4.722099 27 C 5.200114 5.759703 6.970141 5.365690 4.115424 28 C 7.343975 7.804683 9.381883 7.655476 5.970184 29 C 6.561700 7.031667 8.235479 6.632352 5.500952 30 C 7.521938 7.961443 9.361833 7.679700 6.298334 31 C 8.895119 9.284026 10.655561 8.982823 7.708571 32 H 1.094815 2.806988 2.638076 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617635 34 H 2.745131 1.088800 2.861437 4.219294 3.075425 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744759 3.881854 2.131042 3.612735 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623025 5.705319 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710856 6.238002 5.567083 43 H 4.949706 5.363114 7.152789 5.830725 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339615 6.865945 8.569699 6.883056 4.849198 46 H 4.546122 5.144377 6.109927 4.615859 3.708375 47 H 8.285436 8.716956 10.374167 8.627448 6.868297 48 H 7.026929 7.458899 8.474979 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091325 6.838664 4.145970 4.710831 22 C 6.647817 7.242809 1.373360 8.010556 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467750 9.231651 9.085136 25 C 4.601332 4.081834 7.278772 5.196784 4.729743 26 C 9.105954 9.076189 2.508231 10.472752 10.449034 27 C 8.052230 7.459987 2.478453 9.349484 8.834831 28 C 10.292114 10.056602 3.777495 11.648710 11.439537 29 C 9.368419 8.618612 3.758438 10.645431 9.979154 30 C 10.413035 9.855471 4.267171 11.730558 11.230191 31 C 11.752577 11.064296 5.695750 13.053185 12.426114 32 H 2.755115 3.855748 4.315420 3.988776 4.828915 33 H 4.123288 4.468835 3.610864 5.446874 5.718829 34 H 2.909498 4.161984 4.710944 4.189727 5.156944 35 H 4.552298 3.809449 4.074756 5.574063 4.968753 36 H 3.364302 2.985235 5.339775 4.150916 3.836320 37 H 4.554215 4.615819 4.323922 5.523068 5.571901 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346039 4.591597 7.107799 3.979082 5.090558 43 H 7.566528 8.278670 2.219612 8.921002 9.547905 44 H 5.482121 4.606836 7.994559 5.956905 5.141087 45 H 9.245344 9.484004 2.740934 10.617538 10.833428 46 H 7.273115 6.486976 2.665757 8.524223 7.850022 47 H 11.233638 11.093887 4.655402 12.600036 12.476176 48 H 9.695572 8.687907 4.628098 10.914055 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711853 8.834452 0.000000 24 C 7.857963 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229554 7.998862 0.000000 26 C 8.954569 3.030226 11.058679 1.403573 9.168604 27 C 7.979854 3.768087 9.669160 1.403586 7.765882 28 C 10.001088 4.411828 12.147705 2.425106 10.003216 29 C 9.135371 4.951215 10.891641 2.425923 8.729897 30 C 10.085456 5.212709 12.075197 2.799659 9.806379 31 C 11.320550 6.617611 13.334542 4.228264 10.891905 32 H 4.797421 4.233919 4.856196 5.688926 5.924341 33 H 3.247620 3.774727 6.101611 4.628442 3.889821 34 H 2.645932 4.495241 5.140690 5.978575 4.132535 35 H 6.304368 4.871092 5.720382 4.863589 6.451910 36 H 5.961842 5.803234 4.323597 6.375073 6.415181 37 H 6.875978 4.698007 5.949081 5.370854 7.496777 38 H 3.671568 5.579657 5.076560 5.535326 3.129968 39 H 4.555882 7.206182 3.375134 7.309501 4.105544 40 H 4.635718 8.529863 2.164046 9.964694 5.930755 41 H 5.521429 9.389661 2.146654 9.745891 5.205946 42 H 1.080770 6.920722 4.803133 8.245188 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443050 44 H 3.134987 8.478666 5.778035 8.577880 1.081206 45 H 9.134321 2.739032 11.322260 2.164496 9.572882 46 H 7.321303 4.028631 8.747733 2.148060 6.998050 47 H 10.884322 5.077075 13.148076 3.409862 10.945906 48 H 9.437163 5.892750 11.026528 3.411013 8.802646 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729727 4.906805 6.823018 6.145858 7.004504 34 H 7.021984 6.424202 8.241448 7.736911 8.559466 35 H 6.187002 4.660391 7.124840 5.840979 6.979131 36 H 7.660836 6.339976 8.715107 7.573938 8.679936 37 H 6.510589 5.574451 7.607191 6.818730 7.744316 38 H 6.873964 5.161488 7.720614 6.237210 7.446363 39 H 8.703653 6.880743 9.574875 7.945430 9.240758 40 H 11.149294 10.189570 12.374648 11.513554 12.544637 41 H 11.132858 9.363528 12.047623 10.425975 11.728989 42 H 9.277119 8.527598 10.405633 9.741113 10.619161 43 H 2.927945 4.311008 4.259808 5.312153 5.292816 44 H 9.750287 8.194529 10.476598 9.040000 10.153757 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319206 3.301865 0.000000 34 H 9.922310 2.578392 1.778530 0.000000 35 H 8.218450 3.061681 4.287979 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520643 1.775697 37 H 9.050273 2.484131 4.905699 4.855743 1.774315 38 H 8.611362 4.033207 2.565756 3.473827 3.486038 39 H 10.380497 4.308762 4.507652 4.621860 3.489769 40 H 13.894251 4.521066 6.126065 4.663046 6.454470 41 H 12.859135 5.806983 6.570257 6.160507 5.525867 42 H 11.902115 4.726165 3.641577 2.544433 6.711299 43 H 6.626893 5.172554 4.590390 5.260763 5.933797 44 H 11.144912 6.857483 4.779710 5.184143 7.047403 45 H 4.583158 6.842918 5.942481 7.045523 6.646689 46 H 4.597876 5.562338 4.407843 5.911582 3.817249 47 H 2.673531 8.957460 7.718441 9.087716 8.140898 48 H 2.673378 8.041147 6.631983 8.262833 6.066122 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131081 4.670172 2.395802 0.000000 40 H 4.963706 6.182551 6.006876 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195774 7.015665 4.496993 5.225831 4.232026 43 H 6.849300 5.675191 6.556658 8.260939 9.374996 44 H 7.091290 8.242618 3.648784 4.462431 6.722093 45 H 7.969823 6.712246 7.409264 9.222952 11.206607 46 H 5.513222 4.975132 4.239872 5.852978 9.414995 47 H 9.700042 8.515753 8.756410 10.637367 13.289674 48 H 7.821449 7.238485 6.321581 7.909403 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990823 0.000000 43 H 10.432557 7.585279 0.000000 44 H 5.411247 4.166685 9.274837 0.000000 45 H 11.589522 9.336322 2.281881 10.236921 0.000000 46 H 8.334111 7.931728 4.777185 7.398199 4.298749 47 H 13.104848 11.244276 4.716770 11.428436 2.459644 48 H 10.351436 10.132081 6.331953 8.992346 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052693352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510044426 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001164 -0.000001685 -0.000001425 2 9 0.000000803 -0.000001167 0.000001030 3 9 -0.000000642 0.000000889 0.000002587 4 8 -0.000000580 0.000000753 0.000000519 5 7 0.000000311 -0.000000461 0.000002220 6 7 0.000000133 -0.000000160 -0.000001368 7 7 -0.000000202 0.000000208 0.000002657 8 7 0.000000194 -0.000000371 0.000003992 9 7 -0.000000721 0.000001173 -0.000003290 10 6 0.000000018 0.000000003 0.000000597 11 6 0.000000147 -0.000000167 -0.000000567 12 6 0.000000502 -0.000000662 0.000001165 13 6 -0.000000191 0.000000274 0.000001056 14 6 -0.000000371 0.000000516 -0.000001245 15 6 0.000000437 -0.000000615 -0.000001021 16 6 0.000000153 -0.000000340 0.000001224 17 6 -0.000000788 0.000001102 0.000001453 18 6 0.000000439 -0.000000708 -0.000001858 19 6 0.000000117 -0.000000145 0.000001790 20 6 -0.000000977 0.000001315 0.000001959 21 6 0.000000682 -0.000001016 0.000003098 22 6 0.000001099 -0.000001551 -0.000001765 23 6 -0.000000482 0.000000708 0.000002087 24 6 0.000000283 -0.000000289 -0.000002125 25 6 -0.000000091 0.000000166 0.000003518 26 6 0.000000652 -0.000000760 -0.000002688 27 6 -0.000000338 0.000000579 -0.000001920 28 6 0.000000307 -0.000000340 -0.000003147 29 6 -0.000000453 0.000000900 -0.000002024 30 6 -0.000000183 0.000000499 -0.000002804 31 6 -0.000000926 0.000000714 -0.000002835 32 1 0.000000521 -0.000000705 -0.000000581 33 1 0.000000525 -0.000000779 0.000000868 34 1 0.000000904 -0.000001322 0.000001062 35 1 -0.000000721 0.000001047 -0.000001281 36 1 -0.000000571 0.000000827 -0.000000877 37 1 -0.000000232 0.000000355 -0.000002031 38 1 -0.000000555 0.000000796 0.000001261 39 1 -0.000001118 0.000001585 0.000001302 40 1 0.000000437 -0.000000641 0.000001912 41 1 -0.000001410 0.000001978 0.000002187 42 1 0.000000983 -0.000001438 0.000002973 43 1 0.000001502 -0.000002062 -0.000002133 44 1 -0.000000549 0.000000740 0.000004095 45 1 0.000001007 -0.000001421 -0.000002920 46 1 -0.000000629 0.000000884 -0.000001381 47 1 0.000000528 -0.000000754 -0.000003444 48 1 -0.000001116 0.000001551 -0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000034 Search for a local minimum. Step number 152 out of a maximum of 270 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 152 DE= -1.09D-11 DEPred=-2.63D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 6.20D-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= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.54404430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84556 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00595 0.00000 0.00000 -0.00000 -0.00000 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 0.00000 0.00000 -0.00000 -0.00000 1.06779 D12 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D13 1.94645 -0.00000 0.00000 -0.00001 -0.00001 1.94644 D14 -2.25698 0.00000 0.00000 -0.00001 -0.00001 -2.25699 D15 -0.18901 0.00000 0.00000 -0.00001 -0.00001 -0.18901 D16 -0.02051 -0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 0.00000 0.00000 -2.99359 D19 0.15651 -0.00000 0.00000 0.00000 0.00000 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93556 0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00001 -0.00001 1.22203 D32 -3.01103 -0.00000 0.00000 -0.00001 -0.00001 -3.01104 D33 -3.00616 -0.00000 0.00000 -0.00000 -0.00000 -3.00616 D34 -0.84856 -0.00000 0.00000 -0.00001 -0.00001 -0.84857 D35 1.20155 -0.00000 0.00000 -0.00000 -0.00000 1.20155 D36 1.16988 -0.00000 0.00000 -0.00001 -0.00001 1.16987 D37 -2.95571 -0.00000 0.00000 -0.00001 -0.00001 -2.95572 D38 -0.90560 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05634 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 -0.00000 -0.00000 -0.95501 D53 2.17548 0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98269 -0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 -0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05332 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13137 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87955 -0.00000 0.00000 -0.00001 -0.00001 1.87954 D64 -1.25061 -0.00000 0.00000 -0.00001 -0.00001 -1.25063 D65 -2.23748 -0.00000 0.00000 -0.00001 -0.00001 -2.23750 D66 0.91553 -0.00000 0.00000 -0.00001 -0.00001 0.91552 D67 -0.15485 -0.00000 0.00000 -0.00001 -0.00001 -0.15487 D68 2.99816 -0.00000 0.00000 -0.00001 -0.00001 2.99815 D69 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96712 -0.00000 0.00000 -0.00001 -0.00001 -2.96713 D90 0.17655 -0.00000 0.00000 -0.00001 -0.00001 0.17654 D91 0.18917 -0.00000 0.00000 -0.00002 -0.00002 0.18915 D92 -2.95034 -0.00000 0.00000 -0.00002 -0.00002 -2.95036 D93 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.099938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634564 2.626975 2 9 0 -3.562407 -1.015022 1.752409 3 9 0 -6.953949 -0.905626 -1.479357 4 8 0 -0.769883 0.274455 -1.204612 5 7 0 -2.137373 1.986085 0.763374 6 7 0 1.555964 -1.068991 0.257763 7 7 0 -1.854342 2.696434 -0.350177 8 7 0 -3.725144 3.485980 0.631398 9 7 0 8.612495 0.930495 -1.744919 10 6 0 -1.497535 -0.216562 -0.102419 11 6 0 -0.873327 -1.583174 0.304560 12 6 0 -1.380428 0.793589 1.067070 13 6 0 -2.971688 -0.418604 -0.466270 14 6 0 -0.802340 -2.536680 -0.889507 15 6 0 0.488943 -1.406918 0.914058 16 6 0 -3.934270 -0.801770 0.468420 17 6 0 -3.417875 -0.209584 -1.772299 18 6 0 2.655419 -0.964852 1.078217 19 6 0 -5.274554 -0.972035 0.160005 20 6 0 -4.752562 -0.369351 -2.133845 21 6 0 -3.259388 2.458842 1.324999 22 6 0 2.411239 -1.234773 2.402466 23 6 0 -5.660618 -0.748174 -1.155048 24 6 0 3.942463 -0.572230 0.491998 25 6 0 -2.835278 3.584361 -0.383818 26 6 0 5.139129 -0.645801 1.221790 27 6 0 3.981927 -0.108111 -0.832045 28 6 0 6.341869 -0.258869 0.652613 29 6 0 5.179319 0.279983 -1.413002 30 6 0 6.366946 0.207603 -0.670688 31 6 0 7.604563 0.605855 -1.262811 32 1 0 -1.531686 -2.009320 1.068487 33 1 0 -0.329703 1.063328 1.196431 34 1 0 -1.763235 0.383637 2.000281 35 1 0 -0.133368 -2.135581 -1.652295 36 1 0 -1.793930 -2.674843 -1.328525 37 1 0 -0.424931 -3.511890 -0.571113 38 1 0 -0.984563 1.224281 -1.279119 39 1 0 -2.686326 0.080473 -2.518301 40 1 0 -5.988808 -1.266250 0.920279 41 1 0 -5.089195 -0.205144 -3.151725 42 1 0 -3.685243 2.035927 2.223806 43 1 0 3.094482 -1.210474 3.240062 44 1 0 -2.900103 4.327758 -1.166228 45 1 0 5.136995 -1.019368 2.240771 46 1 0 3.056263 -0.054422 -1.394980 47 1 0 7.263714 -0.320096 1.221983 48 1 0 5.202778 0.640815 -2.436335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770173 4.686025 0.000000 4 O 4.546367 4.266722 6.301646 0.000000 5 N 4.998349 3.466346 6.049069 2.944942 0.000000 6 N 2.562184 5.332411 8.686938 3.058260 4.819738 7 N 5.870412 4.594917 6.344752 2.787848 1.350814 8 N 7.094298 4.641354 5.845226 4.734807 2.188177 9 N 9.345413 12.815795 15.676609 9.420794 11.088980 10 C 3.816011 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106480 6.373021 2.395639 3.814175 12 C 3.593821 2.915784 6.358912 2.408901 1.444730 13 C 4.998074 2.372172 4.137866 2.423515 2.826771 14 C 3.952712 4.112558 6.391444 2.828926 4.996972 15 C 1.749286 4.155702 7.834308 2.983357 4.293334 16 C 5.234482 1.353656 3.594868 3.737733 3.329861 17 C 6.232845 3.618451 3.615814 2.751076 3.590305 18 C 2.536819 6.254471 9.944076 4.298824 5.637199 19 C 6.553968 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558637 21 C 5.883517 3.513151 5.730081 4.167507 1.340835 22 C 1.712617 6.012929 10.143157 5.040667 5.809511 23 C 7.505224 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622846 11.078321 5.079525 6.601745 25 C 7.016858 5.123134 6.190609 3.986858 2.087489 26 C 4.703081 8.725515 12.393799 6.453738 7.751417 27 C 4.966723 8.026137 10.984008 4.781722 6.661596 28 C 6.077431 9.993798 13.481186 7.369582 8.772094 29 C 6.285475 9.386940 12.191237 5.952853 7.821853 30 C 6.759675 10.293603 13.391769 7.157086 8.805849 31 C 8.184273 11.679898 14.638365 8.381203 10.045685 32 H 2.797568 2.362246 6.091845 3.311034 4.052556 33 H 3.242687 3.883172 7.410618 2.565364 2.075257 34 H 3.292166 2.292315 6.380721 3.357084 2.058581 35 H 4.400377 4.960441 6.932750 2.532556 5.180698 36 H 4.822505 3.921055 5.456984 3.124481 5.120376 37 H 3.893442 4.634314 7.088413 3.854442 5.911095 38 H 5.145682 4.566171 6.341149 0.976631 2.465988 39 H 6.426527 4.495174 4.501600 2.331557 3.834332 40 H 6.972108 2.577397 2.611475 5.841756 5.043397 41 H 8.346440 5.199761 2.600922 4.762113 5.370544 42 H 5.779739 3.089594 5.748964 4.832821 2.128672 43 H 2.449531 6.823891 11.105711 6.073999 6.612433 44 H 7.958793 6.123919 6.627218 4.579146 3.128667 45 H 4.435731 8.713100 12.650819 6.959587 8.008239 46 H 4.892909 7.391591 10.046692 3.844970 5.982978 47 H 6.781245 10.861362 14.483854 8.413117 9.690678 48 H 7.109332 9.854738 12.292002 6.109341 8.119466 6 7 8 9 10 6 N 0.000000 7 N 5.116463 0.000000 8 N 6.984087 2.255388 0.000000 9 N 7.602849 10.706004 12.821651 0.000000 10 C 3.190646 2.945206 4.382870 10.306612 0.000000 11 C 2.483552 4.439157 5.825462 10.024955 1.556566 12 C 3.570235 2.419505 3.596731 10.381933 1.549781 13 C 4.631076 3.311405 4.125330 11.732362 1.531776 14 C 3.005318 5.364985 6.865010 10.069368 2.546714 15 C 1.297479 4.891500 6.463659 8.861476 2.529085 16 C 5.500769 4.151342 4.295940 12.857719 2.570215 17 C 5.440478 3.593329 4.419205 12.084301 2.544848 18 C 1.375787 5.981911 7.792376 6.859242 4.381879 19 C 6.831905 5.041408 4.743077 14.145617 3.860761 20 C 6.782830 4.580414 4.854455 13.433749 3.839953 21 C 6.064009 2.199277 1.324018 12.357259 3.507055 22 C 2.314893 6.420795 7.942127 7.768190 4.752864 23 C 7.360572 5.196237 4.986533 14.383590 4.326882 24 C 2.448881 6.707933 8.676445 5.391770 5.483923 25 C 6.430266 1.323549 1.353590 11.829925 4.039277 26 C 3.734637 7.908872 9.797730 4.832220 6.781083 27 C 2.827767 6.493050 8.628911 4.832619 5.528889 28 C 4.870020 8.770249 10.741000 3.509771 7.875793 29 C 4.211874 7.512737 9.682326 3.509991 6.822357 30 C 5.063325 8.595730 10.690812 2.592111 7.896385 31 C 6.457771 9.730072 11.842526 1.163507 9.212549 32 H 3.327924 4.925528 5.933011 10.929876 2.141534 33 H 2.997269 2.717270 4.209219 9.414462 2.165401 34 H 4.020396 3.298785 3.917583 11.044517 2.202767 35 H 2.764015 5.292034 7.051103 9.268200 2.818812 36 H 4.039414 5.459985 6.747342 11.021141 2.763030 37 H 3.252497 6.374584 7.829918 10.138427 3.497048 38 H 3.751716 1.945940 4.034370 9.612846 1.929712 39 H 5.198540 3.498029 4.753654 11.357113 2.708863 40 H 7.576373 5.866067 5.271747 15.004234 4.724330 41 H 7.518575 5.170310 5.458668 13.820460 4.711520 42 H 6.401257 3.227051 2.154068 12.969469 3.907825 43 H 3.358744 7.255660 8.681538 7.738363 5.765991 44 H 7.142071 2.102564 2.149591 12.017329 4.873370 45 H 4.093723 8.330605 10.071035 5.636204 7.081809 46 H 2.451898 5.724759 7.913794 5.653692 4.736463 47 H 5.836863 9.731910 11.644312 3.490802 8.861390 48 H 4.845705 7.640718 9.859704 3.491152 7.146779 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061282 0.000000 15 C 1.502776 2.891399 3.854613 2.489301 0.000000 16 C 3.163355 3.070125 1.395359 3.829212 4.486604 17 C 3.560171 3.635872 1.395881 3.610501 4.890128 18 C 3.665094 4.402305 5.860730 4.277695 2.217202 19 C 4.445805 4.370859 2.449836 4.852864 5.828861 20 C 4.740005 4.792658 2.440234 4.674392 6.151393 21 C 4.803381 2.523903 3.401633 5.991357 5.400274 22 C 3.912923 4.502696 6.153998 4.781123 2.437255 23 C 5.074036 5.063089 2.795242 5.183834 6.521675 24 C 4.924325 5.525336 6.981932 5.317968 3.577938 25 C 5.570147 3.465556 4.006137 6.469598 6.135780 26 C 6.153829 6.678353 8.287734 6.582861 4.722100 27 C 5.200113 5.759735 6.970148 5.365675 4.115423 28 C 7.343976 7.804697 9.381885 7.655474 5.970185 29 C 6.561699 7.031701 8.235487 6.632336 5.500951 30 C 7.521938 7.961468 9.361838 7.679690 6.298334 31 C 8.895118 9.284053 10.655566 8.982812 7.708570 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187432 2.617639 34 H 2.745133 1.088800 2.861438 4.219295 3.075431 35 H 2.163787 4.186901 3.522887 1.090986 2.739414 36 H 2.169382 4.235549 2.687232 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093090 2.733460 38 H 3.225246 2.418017 2.703416 3.785476 3.728867 39 H 3.744760 3.881853 2.131042 3.612736 4.906705 40 H 5.162141 5.049917 3.426957 5.638153 6.479282 41 H 5.623025 5.705318 3.426524 5.378737 7.006459 42 H 4.968729 2.862450 3.710848 6.237995 5.567087 43 H 4.949706 5.363112 7.152788 5.830727 3.498245 44 H 6.419514 4.448302 4.798231 7.183154 6.978520 45 H 6.339618 6.865944 8.569699 6.883064 4.849201 46 H 4.546119 5.144418 6.109937 4.615835 3.708373 47 H 8.285437 8.716965 10.374168 8.627448 6.868298 48 H 7.026926 7.458940 8.474989 6.967826 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619853 6.751353 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438137 4.091316 6.838678 4.145964 4.710822 22 C 6.647820 7.242806 1.373360 8.010560 8.523327 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880113 7.709288 1.467749 9.231656 9.085135 25 C 4.601331 4.081828 7.278780 5.196783 4.729737 26 C 9.105958 9.076187 2.508231 10.472755 10.449032 27 C 8.052239 7.459989 2.478453 9.349490 8.834830 28 C 10.292119 10.056601 3.777495 11.648714 11.439534 29 C 9.368428 8.618614 3.758438 10.645438 9.979153 30 C 10.413043 9.855471 4.267172 11.730563 11.230189 31 C 11.752585 11.064296 5.695749 13.053191 12.426112 32 H 2.755116 3.855751 4.315421 3.988779 4.828919 33 H 4.123288 4.468834 3.610878 5.446874 5.718828 34 H 2.909499 4.161984 4.710958 4.189728 5.156944 35 H 4.552290 3.809442 4.074756 5.574053 4.968743 36 H 3.364293 2.985235 5.339774 4.150906 3.836317 37 H 4.554211 4.615819 4.323916 5.523064 5.571900 38 H 3.982405 2.867089 4.857859 5.029801 4.179478 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650922 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346031 4.591587 7.107815 3.979072 5.090546 43 H 7.566531 8.278667 2.219612 8.921006 9.547903 44 H 5.482120 4.606830 7.994565 5.956905 5.141082 45 H 9.245347 9.484001 2.740935 10.617541 10.833426 46 H 7.273125 6.486980 2.665757 8.524231 7.850023 47 H 11.233642 11.093884 4.655402 12.600039 12.476173 48 H 9.695582 8.687910 4.628097 10.914062 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711845 8.834453 0.000000 24 C 7.857986 2.536434 9.744891 0.000000 25 C 2.089669 7.649404 5.229551 7.998880 0.000000 26 C 8.954583 3.030226 11.058679 1.403573 9.168611 27 C 7.979895 3.768088 9.669162 1.403586 7.765922 28 C 10.001109 4.411828 12.147706 2.425106 10.003231 29 C 9.135417 4.951217 10.891643 2.425923 8.729943 30 C 10.085492 5.212710 12.075198 2.799660 9.806412 31 C 11.320590 6.617611 13.334543 4.228264 10.891942 32 H 4.797418 4.233920 4.856199 5.688926 5.924340 33 H 3.247621 3.774725 6.101611 4.628464 3.889821 34 H 2.645932 4.495246 5.140690 5.978594 4.132535 35 H 6.304363 4.871095 5.720372 4.863585 6.451906 36 H 5.961835 5.803236 4.323589 6.375068 6.415178 37 H 6.875974 4.698010 5.949078 5.370842 7.496775 38 H 3.671566 5.579649 5.076560 5.535331 3.129966 39 H 4.555874 7.206177 3.375134 7.309498 4.105537 40 H 4.635714 8.529869 2.164046 9.964700 5.930755 41 H 5.521419 9.389658 2.146654 9.745887 5.205939 42 H 1.080770 6.920729 4.803122 8.245213 3.149571 43 H 7.583074 1.081193 9.807267 2.945892 8.443045 44 H 3.134987 8.478661 5.778032 8.577897 1.081206 45 H 9.134322 2.739031 11.322261 2.164496 9.572875 46 H 7.321354 4.028632 8.747736 2.148060 6.998103 47 H 10.884337 5.077075 13.148076 3.409862 10.945914 48 H 9.437220 5.892752 11.026531 3.411013 8.802707 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729737 4.906846 6.823035 6.145900 7.004534 34 H 7.021995 6.424233 8.241464 7.736943 8.559492 35 H 6.187005 4.660375 7.124840 5.840963 6.979122 36 H 7.660838 6.339963 8.715106 7.573924 8.679928 37 H 6.510587 5.574424 7.607183 6.818702 7.744297 38 H 6.873962 5.161508 7.720617 6.237232 7.446375 39 H 8.703649 6.880743 9.574871 7.945430 9.240756 40 H 11.149299 10.189578 12.374654 11.513561 12.544643 41 H 11.132854 9.363524 12.047618 10.425971 11.728984 42 H 9.277136 8.527639 10.405657 9.741158 10.619198 43 H 2.927945 4.311011 4.259808 5.312157 5.292818 44 H 9.750291 8.194569 10.476611 9.040046 10.153789 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319238 3.301863 0.000000 34 H 9.922338 2.578391 1.778530 0.000000 35 H 8.218439 3.061681 4.287984 4.726970 0.000000 36 H 9.954847 2.501471 4.742709 4.520641 1.775697 37 H 9.050251 2.484132 4.905701 4.855745 1.774315 38 H 8.611376 4.033208 2.565754 3.473827 3.486038 39 H 10.380495 4.308766 4.507650 4.621860 3.489764 40 H 13.894258 4.521068 6.126065 4.663047 6.454460 41 H 12.859129 5.806987 6.570255 6.160507 5.525857 42 H 11.902156 4.726160 3.641579 2.544433 6.711293 43 H 6.626896 5.172555 4.590386 5.260766 5.933801 44 H 11.144950 6.857483 4.779709 5.184143 7.047399 45 H 4.583157 6.842921 5.942479 7.045526 6.646700 46 H 4.597876 5.562335 4.407896 5.911620 3.817221 47 H 2.673530 8.957461 7.718451 9.087728 8.140901 48 H 2.673378 8.041144 6.632033 8.262872 6.066098 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982547 4.821387 0.000000 39 H 3.131086 4.670173 2.395802 0.000000 40 H 4.963694 6.182546 6.006877 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501316 4.303076 42 H 6.195763 7.015659 4.496991 5.225822 4.232017 43 H 6.849302 5.675195 6.556647 8.260933 9.375002 44 H 7.091289 8.242616 3.648782 4.462424 6.722094 45 H 7.969830 6.712256 7.409254 9.222948 11.206612 46 H 5.513202 4.975094 4.239903 5.852980 9.415003 47 H 9.700043 8.515751 8.756408 10.637362 13.289679 48 H 7.821430 7.238448 6.321612 7.909404 11.838723 41 42 43 44 45 41 H 0.000000 42 H 5.990811 0.000000 43 H 10.432554 7.585286 0.000000 44 H 5.411241 4.166686 9.274829 0.000000 45 H 11.589518 9.336327 2.281877 10.236911 0.000000 46 H 8.334109 7.931777 4.777188 7.398252 4.298749 47 H 13.104842 11.244294 4.716769 11.428442 2.459643 48 H 10.351432 10.132136 6.331956 8.992409 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3050330803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2507681672 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001161 -0.000001672 -0.000001460 2 9 0.000000699 -0.000001136 0.000000818 3 9 -0.000000753 0.000000872 0.000002574 4 8 -0.000000524 0.000000661 0.000000406 5 7 0.000000377 -0.000000821 0.000002563 6 7 0.000000348 -0.000000008 -0.000001426 7 7 -0.000000084 0.000000137 0.000002571 8 7 0.000000602 -0.000000356 0.000003855 9 7 -0.000000815 0.000001173 -0.000003256 10 6 0.000000019 -0.000000079 0.000000653 11 6 0.000000057 -0.000000031 -0.000000618 12 6 0.000000551 -0.000000603 0.000001177 13 6 -0.000000319 0.000000273 0.000000932 14 6 -0.000000369 0.000000428 -0.000001308 15 6 0.000000437 -0.000000713 -0.000000820 16 6 0.000000264 -0.000000384 0.000001537 17 6 -0.000000753 0.000001078 0.000001500 18 6 0.000000227 -0.000000827 -0.000001759 19 6 0.000000253 -0.000000155 0.000001970 20 6 -0.000000939 0.000001340 0.000001891 21 6 0.000000658 -0.000000857 0.000002817 22 6 0.000001176 -0.000001543 -0.000001828 23 6 -0.000000494 0.000000758 0.000001952 24 6 0.000000313 -0.000000292 -0.000002033 25 6 -0.000000782 0.000000447 0.000003744 26 6 0.000000717 -0.000000783 -0.000002669 27 6 -0.000000408 0.000000628 -0.000002045 28 6 0.000000198 -0.000000483 -0.000002806 29 6 -0.000000683 0.000000908 -0.000002118 30 6 -0.000000285 0.000000510 -0.000002790 31 6 -0.000000483 0.000000817 -0.000003032 32 1 0.000000533 -0.000000693 -0.000000567 33 1 0.000000568 -0.000000757 0.000000897 34 1 0.000000884 -0.000001353 0.000001012 35 1 -0.000000704 0.000001068 -0.000001279 36 1 -0.000000561 0.000000838 -0.000000860 37 1 -0.000000236 0.000000363 -0.000002009 38 1 -0.000000571 0.000000836 0.000001291 39 1 -0.000001098 0.000001570 0.000001309 40 1 0.000000394 -0.000000643 0.000001928 41 1 -0.000001435 0.000001973 0.000002163 42 1 0.000001012 -0.000001410 0.000002949 43 1 0.000001473 -0.000002058 -0.000002196 44 1 -0.000000488 0.000000683 0.000004093 45 1 0.000001002 -0.000001437 -0.000002962 46 1 -0.000000607 0.000000898 -0.000001373 47 1 0.000000578 -0.000000766 -0.000003444 48 1 -0.000001112 0.000001600 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000062 Search for a local minimum. Step number 153 out of a maximum of 270 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 153 DE= 3.46D-11 DEPred=-3.10D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 4.90D-05 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 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.91817834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006801 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10895 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.011442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634645 2.626962 2 9 0 -3.562394 -1.014983 1.752429 3 9 0 -6.953978 -0.905591 -1.479290 4 8 0 -0.769890 0.274392 -1.204660 5 7 0 -2.137320 1.986082 0.763321 6 7 0 1.555949 -1.069004 0.257762 7 7 0 -1.854300 2.696403 -0.350252 8 7 0 -3.725045 3.486028 0.631368 9 7 0 8.612454 0.930634 -1.744862 10 6 0 -1.497531 -0.216592 -0.102444 11 6 0 -0.873339 -1.583204 0.304554 12 6 0 -1.380391 0.793577 1.067025 13 6 0 -2.971694 -0.418619 -0.466270 14 6 0 -0.802360 -2.536729 -0.889499 15 6 0 0.488933 -1.406956 0.914052 16 6 0 -3.934270 -0.801750 0.468442 17 6 0 -3.417895 -0.209620 -1.772298 18 6 0 2.655405 -0.964882 1.078216 19 6 0 -5.274560 -0.971996 0.160049 20 6 0 -4.752590 -0.369371 -2.133822 21 6 0 -3.259301 2.458886 1.324971 22 6 0 2.411232 -1.234842 2.402459 23 6 0 -5.660639 -0.748156 -1.155004 24 6 0 3.942445 -0.572230 0.492007 25 6 0 -2.835210 3.584361 -0.383880 26 6 0 5.139119 -0.645855 1.221781 27 6 0 3.981895 -0.108024 -0.832007 28 6 0 6.341853 -0.258889 0.652616 29 6 0 5.179282 0.280104 -1.412951 30 6 0 6.366916 0.207672 -0.670654 31 6 0 7.604528 0.605961 -1.262763 32 1 0 -1.531703 -2.009332 1.068485 33 1 0 -0.329660 1.063300 1.196371 34 1 0 -1.763196 0.383646 2.000246 35 1 0 -0.133374 -2.135651 -1.652288 36 1 0 -1.793949 -2.674881 -1.328523 37 1 0 -0.424970 -3.511941 -0.571087 38 1 0 -0.984556 1.224220 -1.279178 39 1 0 -2.686350 0.080409 -2.518314 40 1 0 -5.988810 -1.266184 0.920338 41 1 0 -5.089235 -0.205179 -3.151701 42 1 0 -3.685142 2.036004 2.223800 43 1 0 3.094478 -1.210556 3.240052 44 1 0 -2.900035 4.327745 -1.166302 45 1 0 5.136993 -1.019494 2.240735 46 1 0 3.056225 -0.054295 -1.394928 47 1 0 7.263705 -0.320158 1.221972 48 1 0 5.202731 0.641004 -2.436261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686024 0.000000 4 O 4.546404 4.266725 6.301645 0.000000 5 N 4.998387 3.466347 6.049073 2.944944 0.000000 6 N 2.562184 5.332390 8.686939 3.058254 4.819686 7 N 5.870459 4.594914 6.344746 2.787847 1.350815 8 N 7.094330 4.641372 5.845272 4.734822 2.188177 9 N 9.345411 12.815748 15.676609 9.420767 11.088850 10 C 3.816034 2.888190 5.669501 1.409044 2.451664 11 C 2.840376 3.106483 6.373024 2.395640 3.814174 12 C 3.593857 2.915785 6.358912 2.408904 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826777 14 C 3.952692 4.112577 6.391469 2.828919 4.996975 15 C 1.749284 4.155691 7.834308 2.983372 4.293324 16 C 5.234479 1.353656 3.594869 3.737733 3.329864 17 C 6.232855 3.618451 3.615815 2.751074 3.590313 18 C 2.536819 6.254446 9.944073 4.298833 5.637159 19 C 6.553960 2.338597 2.347826 4.869083 4.353900 20 C 7.393724 4.115377 2.358401 4.140009 4.558644 21 C 5.883545 3.513168 5.730116 4.167519 1.340834 22 C 1.712618 6.012909 10.143152 5.040697 5.809513 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622815 11.078320 5.079522 6.601675 25 C 7.016901 5.123141 6.190626 3.986869 2.087490 26 C 4.703081 8.725489 12.393798 6.453747 7.751376 27 C 4.966722 8.026094 10.984007 4.781692 6.661467 28 C 6.077429 9.993767 13.481186 7.369583 8.772031 29 C 6.285473 9.386894 12.191237 5.952820 7.821712 30 C 6.759672 10.293562 13.391769 7.157068 8.805740 31 C 8.184271 11.679854 14.638366 8.381181 10.045564 32 H 2.797562 2.362248 6.091837 3.311034 4.052559 33 H 3.242736 3.883172 7.410620 2.565371 2.075258 34 H 3.292191 2.292311 6.380716 3.357084 2.058581 35 H 4.400356 4.960461 6.932793 2.532555 5.180700 36 H 4.822490 3.921088 5.457015 3.124460 5.120380 37 H 3.893405 4.634324 7.088429 3.854439 5.911095 38 H 5.145725 4.566171 6.341147 0.976631 2.465989 39 H 6.426542 4.495174 4.501601 2.331553 3.834339 40 H 6.972095 2.577396 2.611474 5.841756 5.043398 41 H 8.346446 5.199761 2.600923 4.762110 5.370552 42 H 5.779757 3.089624 5.749014 4.832837 2.128672 43 H 2.449533 6.823871 11.105704 6.074033 6.612443 44 H 7.958839 6.123924 6.627233 4.579154 3.128668 45 H 4.435730 8.713082 12.650816 6.959609 8.008237 46 H 4.892907 7.391542 10.046691 3.844918 5.982816 47 H 6.781244 10.861334 14.483855 8.413125 9.690633 48 H 7.109330 9.854686 12.292003 6.109292 8.119292 6 7 8 9 10 6 N 0.000000 7 N 5.116421 0.000000 8 N 6.984039 2.255387 0.000000 9 N 7.602850 10.705878 12.821482 0.000000 10 C 3.190626 2.945205 4.382886 10.306574 0.000000 11 C 2.483552 4.439154 5.825474 10.024957 1.556564 12 C 3.570183 2.419506 3.596733 10.381833 1.549781 13 C 4.631067 3.311403 4.125362 11.732339 1.531777 14 C 3.005336 5.364982 6.865037 10.069408 2.546715 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500756 4.151337 4.295970 12.857689 2.570217 17 C 5.440478 3.593328 4.419249 12.084297 2.544849 18 C 1.375787 5.981887 7.792331 6.859242 4.381869 19 C 6.831897 5.041402 4.743113 14.145595 3.860762 20 C 6.782833 4.580411 4.854505 13.433753 3.839953 21 C 6.063957 2.199276 1.324018 12.357103 3.507069 22 C 2.314894 6.420815 7.942120 7.768186 4.752873 23 C 7.360571 5.196232 4.986578 14.383584 4.326882 24 C 2.448881 6.707877 8.676363 5.391769 5.483903 25 C 6.430224 1.323550 1.353589 11.829774 4.039286 26 C 3.734634 7.908849 9.797676 4.832220 6.781074 27 C 2.827771 6.492925 8.628766 4.832618 5.528848 28 C 4.870018 8.770201 10.740916 3.509772 7.875776 29 C 4.211877 7.512596 9.682160 3.509990 6.822314 30 C 5.063325 8.595629 10.690676 2.592111 7.896353 31 C 6.457771 9.729956 11.842370 1.163507 9.212514 32 H 3.327925 4.925528 5.933026 10.929879 2.141532 33 H 2.997203 2.717277 4.209214 9.414343 2.165402 34 H 4.020344 3.298786 3.917583 11.044417 2.202765 35 H 2.764026 5.292034 7.051132 9.268236 2.818817 36 H 4.039425 5.459976 6.747377 11.021175 2.763027 37 H 3.252534 6.374581 7.829940 10.138504 3.497047 38 H 3.751697 1.945939 4.034382 9.612786 1.929711 39 H 5.198543 3.498031 4.753696 11.357117 2.708861 40 H 7.576363 5.866060 5.271779 15.004207 4.724332 41 H 7.518583 5.170309 5.458721 13.820476 4.711521 42 H 6.401204 3.227050 2.154067 12.969310 3.907844 43 H 3.358744 7.255689 8.681534 7.738355 5.766004 44 H 7.142034 2.102564 2.149592 12.017175 4.873377 45 H 4.093716 8.330623 10.071023 5.636206 7.081811 46 H 2.451907 5.724591 7.913620 5.653691 4.736407 47 H 5.836861 9.731883 11.644247 3.490804 8.861380 48 H 4.845710 7.640536 9.859498 3.491150 7.146726 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905515 3.061295 0.000000 15 C 1.502776 2.891387 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829232 4.486599 17 C 3.560170 3.635874 1.395881 3.610512 4.890132 18 C 3.665093 4.402267 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449835 4.852888 5.828856 20 C 4.740006 4.792660 2.440234 4.674409 6.151397 21 C 4.803391 2.523904 3.401661 5.991378 5.400264 22 C 3.912923 4.502696 6.154000 4.781116 2.437255 23 C 5.074038 5.063090 2.795241 5.183857 6.521675 24 C 4.924326 5.525275 6.981920 5.317987 3.577938 25 C 5.570153 3.465558 4.006153 6.469612 6.135780 26 C 6.153826 6.678318 8.287728 6.582862 4.722097 27 C 5.200117 5.759629 6.970125 5.365725 4.115426 28 C 7.343974 7.804644 9.381875 7.655485 5.970183 29 C 6.561703 7.031589 8.235461 6.632389 5.500953 30 C 7.521939 7.961381 9.361819 7.679723 6.298334 31 C 8.895119 9.283958 10.655545 8.982849 7.708570 32 H 1.094815 2.806991 2.638071 2.154946 2.114161 33 H 2.845155 1.092482 3.455547 4.187422 2.617625 34 H 2.745126 1.088800 2.861434 4.219292 3.075411 35 H 2.163787 4.186896 3.522911 1.090987 2.739409 36 H 2.169382 4.235550 2.687244 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225245 2.418017 2.703416 3.785470 3.728876 39 H 3.744756 3.881855 2.131041 3.612737 4.906711 40 H 5.162145 5.049916 3.426957 5.638179 6.479275 41 H 5.623026 5.705320 3.426524 5.378753 7.006466 42 H 4.968743 2.862451 3.710884 6.238025 5.567074 43 H 4.949706 5.363120 7.152792 5.830718 3.498244 44 H 6.419519 4.448303 4.798244 7.183165 6.978522 45 H 6.339610 6.865939 8.569699 6.883043 4.849193 46 H 4.546127 5.144285 6.109906 4.615909 3.708379 47 H 8.285434 8.716926 10.374162 8.627450 6.868295 48 H 7.026934 7.458806 8.474957 6.967896 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751357 0.000000 19 C 1.385809 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438164 4.091351 6.838627 4.145994 4.710859 22 C 6.647810 7.242816 1.373360 8.010549 8.523334 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880094 7.709291 1.467750 9.231641 9.085140 25 C 4.601342 4.081852 7.278749 5.196795 4.729761 26 C 9.105943 9.076193 2.508231 10.472743 10.449039 27 C 8.052210 7.459984 2.478454 9.349470 8.834832 28 C 10.292100 10.056605 3.777494 11.648699 11.439541 29 C 9.368397 8.618608 3.758438 10.645416 9.979156 30 C 10.413016 9.855470 4.267171 11.730544 11.230194 31 C 11.752556 11.064294 5.695749 13.053170 12.426117 32 H 2.755111 3.855740 4.315419 3.988772 4.828909 33 H 4.123288 4.468838 3.610830 5.446873 5.718832 34 H 2.909493 4.161980 4.710913 4.189722 5.156940 35 H 4.552318 3.809472 4.074756 5.574087 4.968780 36 H 3.364324 2.985238 5.339778 4.150942 3.836332 37 H 4.554222 4.615823 4.323936 5.523079 5.571910 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650905 1.083854 3.414734 41 H 3.846462 2.167060 8.857132 3.404415 1.084604 42 H 3.346071 4.591628 7.107757 3.979119 5.090594 43 H 7.566521 8.278679 2.219612 8.920994 9.547910 44 H 5.482129 4.606852 7.994540 5.956914 5.141103 45 H 9.245337 9.484009 2.740933 10.617530 10.833432 46 H 7.273091 6.486969 2.665758 8.524208 7.850021 47 H 11.233627 11.093892 4.655401 12.600026 12.476182 48 H 9.695547 8.687900 4.628098 10.914038 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711881 8.834450 0.000000 24 C 7.857903 2.536434 9.744887 0.000000 25 C 2.089669 7.649415 5.229568 7.998814 0.000000 26 C 8.954525 3.030226 11.058677 1.403574 9.168576 27 C 7.979756 3.768085 9.669155 1.403586 7.765787 28 C 10.001026 4.411827 12.147703 2.425105 10.003168 29 C 9.135260 4.951213 10.891636 2.425923 8.729787 30 C 10.085363 5.212706 12.075194 2.799658 9.806294 31 C 11.320445 6.617608 13.334538 4.228262 10.891806 32 H 4.797432 4.233917 4.856191 5.688927 5.924348 33 H 3.247614 3.774730 6.101613 4.628387 3.889823 34 H 2.645931 4.495233 5.140685 5.978530 4.132535 35 H 6.304385 4.871083 5.720411 4.863598 6.451924 36 H 5.961866 5.803230 4.323618 6.375083 6.415191 37 H 6.875990 4.698000 5.949092 5.370883 7.496786 38 H 3.671574 5.579678 5.076558 5.535311 3.129975 39 H 4.555905 7.206194 3.375134 7.309507 4.105563 40 H 4.635741 8.529851 2.164046 9.964681 5.930764 41 H 5.521458 9.389669 2.146654 9.745900 5.205965 42 H 1.080770 6.920702 4.803171 8.245124 3.149570 43 H 7.583063 1.081193 9.807263 2.945889 8.443063 44 H 3.134987 8.478677 5.778047 8.577836 1.081206 45 H 9.134304 2.739033 11.322258 2.164496 9.572884 46 H 7.321189 4.028629 8.747728 2.148060 6.997932 47 H 10.884270 5.077075 13.148075 3.409861 10.945872 48 H 9.437031 5.892747 11.026523 3.411013 8.802506 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512414 8.386173 33 H 5.729694 4.906712 6.822971 6.145762 7.004428 34 H 7.021953 6.424132 8.241406 7.736836 8.559404 35 H 6.186998 4.660426 7.124843 5.841016 6.979151 36 H 7.660837 6.340004 8.715113 7.573969 8.679955 37 H 6.510600 5.574513 7.607214 6.818796 7.744363 38 H 6.873963 5.161441 7.720603 6.237158 7.446329 39 H 8.703662 6.880744 9.574883 7.945431 9.240762 40 H 11.149281 10.189554 12.374634 11.513536 12.544620 41 H 11.132868 9.363536 12.047634 10.425986 11.729000 42 H 9.277068 8.527501 10.405565 9.741003 10.619065 43 H 2.927945 4.311004 4.259805 5.312148 5.292811 44 H 9.750263 8.194434 10.476553 9.039888 10.153672 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319125 3.301867 0.000000 34 H 9.922243 2.578393 1.778530 0.000000 35 H 8.218473 3.061680 4.287968 4.726963 0.000000 36 H 9.954879 2.501475 4.742702 4.520646 1.775697 37 H 9.050325 2.484127 4.905693 4.855739 1.774316 38 H 8.611322 4.033207 2.565761 3.473826 3.486038 39 H 10.380500 4.308754 4.507655 4.621856 3.489787 40 H 13.894232 4.521064 6.126064 4.663041 6.454495 41 H 12.859146 5.806976 6.570260 6.160504 5.525895 42 H 11.902008 4.726182 3.641569 2.544433 6.711320 43 H 6.626887 5.172552 4.590400 5.260760 5.933786 44 H 11.144811 6.857488 4.779713 5.184144 7.047416 45 H 4.583158 6.842913 5.942476 7.045512 6.646669 46 H 4.597876 5.562343 4.407728 5.911499 3.817306 47 H 2.673531 8.957458 7.718406 9.087683 8.140894 48 H 2.673378 8.041153 6.631870 8.262746 6.066173 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982529 4.821385 0.000000 39 H 3.131071 4.670172 2.395802 0.000000 40 H 4.963735 6.182563 6.006875 4.954178 0.000000 41 H 4.503589 6.272926 4.732643 2.501318 4.303077 42 H 6.195809 7.015683 4.497001 5.225858 4.232061 43 H 6.849295 5.675180 6.556683 8.260953 9.374982 44 H 7.091298 8.242627 3.648789 4.462450 6.722100 45 H 7.969809 6.712233 7.409278 9.222962 11.206596 46 H 5.513263 4.975214 4.239801 5.852975 9.414977 47 H 9.700043 8.515766 8.756407 10.637377 13.289661 48 H 7.821490 7.238567 6.321511 7.909400 11.838696 41 42 43 44 45 41 H 0.000000 42 H 5.990859 0.000000 43 H 10.432566 7.585260 0.000000 44 H 5.411266 4.166685 9.274854 0.000000 45 H 11.589530 9.336296 2.281887 10.236927 0.000000 46 H 8.334119 7.931619 4.777180 7.398079 4.298750 47 H 13.104859 11.244216 4.716769 11.428405 2.459645 48 H 10.351447 10.131954 6.331946 8.992200 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056031125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513383172 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 264 162. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001410 -0.000001740 -0.000001106 2 9 0.000001015 -0.000001166 0.000001187 3 9 -0.000000495 0.000000945 0.000002584 4 8 -0.000000572 0.000000925 0.000000826 5 7 0.000000201 -0.000000105 0.000001861 6 7 -0.000000171 -0.000000532 -0.000001307 7 7 -0.000000087 0.000000325 0.000002419 8 7 -0.000000150 -0.000000783 0.000003961 9 7 -0.000000651 0.000001102 -0.000003279 10 6 -0.000000172 0.000000353 0.000000342 11 6 0.000000365 -0.000000660 -0.000000588 12 6 0.000000292 -0.000000971 0.000001042 13 6 0.000000026 0.000000244 0.000001551 14 6 -0.000000404 0.000000862 -0.000001082 15 6 0.000000288 -0.000000328 -0.000001654 16 6 0.000000331 -0.000000229 0.000000971 17 6 -0.000000859 0.000001160 0.000001263 18 6 0.000001130 -0.000000379 -0.000001581 19 6 -0.000000297 -0.000000134 0.000001411 20 6 -0.000000900 0.000001317 0.000001937 21 6 0.000000318 -0.000000560 0.000003468 22 6 0.000000942 -0.000001499 -0.000002045 23 6 -0.000000581 0.000000537 0.000002414 24 6 -0.000000012 -0.000000387 -0.000002264 25 6 0.000000677 -0.000000130 0.000003576 26 6 0.000000204 -0.000000746 -0.000002756 27 6 -0.000000312 0.000000323 -0.000001319 28 6 0.000000533 -0.000000213 -0.000003405 29 6 -0.000000543 0.000000978 -0.000002205 30 6 -0.000000252 0.000000308 -0.000002474 31 6 -0.000000698 0.000000926 -0.000003012 32 1 0.000000409 -0.000000755 -0.000000544 33 1 0.000000548 -0.000000835 0.000000756 34 1 0.000000969 -0.000001189 0.000001196 35 1 -0.000000765 0.000000989 -0.000001275 36 1 -0.000000619 0.000000800 -0.000000921 37 1 -0.000000198 0.000000288 -0.000002062 38 1 -0.000000572 0.000000737 0.000001201 39 1 -0.000001181 0.000001609 0.000001219 40 1 0.000000496 -0.000000621 0.000001894 41 1 -0.000001354 0.000001970 0.000002265 42 1 0.000000997 -0.000001620 0.000003125 43 1 0.000001421 -0.000002116 -0.000002103 44 1 -0.000000601 0.000000711 0.000004154 45 1 0.000001069 -0.000001401 -0.000002934 46 1 -0.000000668 0.000000901 -0.000001408 47 1 0.000000524 -0.000000748 -0.000003478 48 1 -0.000001050 0.000001536 -0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004154 RMS 0.000001427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000122 Search for a local minimum. Step number 154 out of a maximum of 270 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 154 DE= -5.46D-12 DEPred=-3.01D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.53323851D-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: 0.39208 0.60792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004055 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.669826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634595 2.626970 2 9 0 -3.562402 -1.015005 1.752418 3 9 0 -6.953961 -0.905613 -1.479329 4 8 0 -0.769886 0.274430 -1.204631 5 7 0 -2.137352 1.986084 0.763353 6 7 0 1.555958 -1.068996 0.257762 7 7 0 -1.854325 2.696422 -0.350207 8 7 0 -3.725107 3.485997 0.631384 9 7 0 8.612480 0.930549 -1.744896 10 6 0 -1.497533 -0.216573 -0.102429 11 6 0 -0.873332 -1.583186 0.304557 12 6 0 -1.380413 0.793585 1.067052 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802348 -2.536699 -0.889504 15 6 0 0.488939 -1.406933 0.914055 16 6 0 -3.934270 -0.801761 0.468429 17 6 0 -3.417883 -0.209599 -1.772299 18 6 0 2.655413 -0.964864 1.078217 19 6 0 -5.274556 -0.972019 0.160024 20 6 0 -4.752573 -0.369360 -2.133835 21 6 0 -3.259355 2.458858 1.324986 22 6 0 2.411236 -1.234799 2.402463 23 6 0 -5.660627 -0.748167 -1.155030 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835252 3.584360 -0.383843 26 6 0 5.139126 -0.645825 1.221786 27 6 0 3.981914 -0.108074 -0.832029 28 6 0 6.341863 -0.258879 0.652614 29 6 0 5.179304 0.280033 -1.412980 30 6 0 6.366935 0.207630 -0.670674 31 6 0 7.604550 0.605896 -1.262792 32 1 0 -1.531693 -2.009324 1.068486 33 1 0 -0.329686 1.063318 1.196407 34 1 0 -1.763218 0.383641 2.000268 35 1 0 -0.133370 -2.135608 -1.652293 36 1 0 -1.793938 -2.674858 -1.328524 37 1 0 -0.424947 -3.511910 -0.571103 38 1 0 -0.984560 1.224257 -1.279142 39 1 0 -2.686336 0.080447 -2.518306 40 1 0 -5.988809 -1.266223 0.920304 41 1 0 -5.089211 -0.205160 -3.151715 42 1 0 -3.685205 2.035955 2.223802 43 1 0 3.094480 -1.210505 3.240058 44 1 0 -2.900077 4.327752 -1.166258 45 1 0 5.136995 -1.019423 2.240755 46 1 0 3.056248 -0.054367 -1.394957 47 1 0 7.263711 -0.320126 1.221977 48 1 0 5.202760 0.640894 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466345 6.049070 2.944943 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819718 7 N 5.870430 4.594915 6.344750 2.787848 1.350815 8 N 7.094310 4.641358 5.845241 4.734812 2.188177 9 N 9.345412 12.815777 15.676610 9.420784 11.088930 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593835 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112566 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590308 18 C 2.536819 6.254461 9.944075 4.298828 5.637183 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883528 3.513155 5.730093 4.167511 1.340834 22 C 1.712618 6.012921 10.143155 5.040679 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601717 25 C 7.016874 5.123136 6.190615 3.986862 2.087489 26 C 4.703081 8.725505 12.393799 6.453742 7.751402 27 C 4.966722 8.026119 10.984008 4.781710 6.661544 28 C 6.077430 9.993786 13.481186 7.369583 8.772070 29 C 6.285474 9.386921 12.191237 5.952840 7.821796 30 C 6.759674 10.293587 13.391769 7.157079 8.805806 31 C 8.184272 11.679881 14.638366 8.381195 10.045638 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242706 3.883172 7.410619 2.565366 2.075257 34 H 3.292175 2.292313 6.380719 3.357084 2.058581 35 H 4.400369 4.960450 6.932767 2.532555 5.180698 36 H 4.822499 3.921069 5.456996 3.124473 5.120377 37 H 3.893428 4.634319 7.088419 3.854441 5.911095 38 H 5.145699 4.566171 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331555 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779746 3.089602 5.748980 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074012 6.612437 44 H 7.958811 6.123920 6.627224 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959597 8.008241 46 H 4.892908 7.391571 10.046692 3.844949 5.982912 47 H 6.781244 10.861351 14.483855 8.413121 9.690662 48 H 7.109331 9.854717 12.292003 6.109322 8.119396 6 7 8 9 10 6 N 0.000000 7 N 5.116447 0.000000 8 N 6.984068 2.255388 0.000000 9 N 7.602849 10.705955 12.821586 0.000000 10 C 3.190639 2.945206 4.382875 10.306598 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570215 2.419505 3.596732 10.381894 1.549781 13 C 4.631072 3.311405 4.125341 11.732354 1.531776 14 C 3.005325 5.364984 6.865019 10.069384 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295949 12.857708 2.570216 17 C 5.440478 3.593330 4.419220 12.084300 2.544849 18 C 1.375787 5.981902 7.792359 6.859242 4.381875 19 C 6.831902 5.041406 4.743088 14.145609 3.860762 20 C 6.782831 4.580414 4.854473 13.433751 3.839953 21 C 6.063989 2.199277 1.324018 12.357199 3.507059 22 C 2.314894 6.420802 7.942125 7.768189 4.752867 23 C 7.360572 5.196236 4.986548 14.383588 4.326882 24 C 2.448881 6.707911 8.676414 5.391770 5.483915 25 C 6.430250 1.323550 1.353589 11.829866 4.039280 26 C 3.734635 7.908864 9.797711 4.832220 6.781080 27 C 2.827769 6.493000 8.628853 4.832619 5.528873 28 C 4.870019 8.770231 10.740970 3.509771 7.875787 29 C 4.211875 7.512680 9.682260 3.509991 6.822340 30 C 5.063325 8.595690 10.690760 2.592111 7.896373 31 C 6.457771 9.730027 11.842466 1.163507 9.212536 32 H 3.327924 4.925528 5.933016 10.929877 2.141533 33 H 2.997243 2.717272 4.209218 9.414415 2.165401 34 H 4.020375 3.298785 3.917583 11.044477 2.202766 35 H 2.764019 5.292034 7.051113 9.268214 2.818814 36 H 4.039418 5.459982 6.747354 11.021155 2.763029 37 H 3.252511 6.374583 7.829926 10.138457 3.497047 38 H 3.751709 1.945940 4.034374 9.612823 1.929712 39 H 5.198542 3.498032 4.753669 11.357116 2.708862 40 H 7.576369 5.866064 5.271757 15.004224 4.724331 41 H 7.518579 5.170311 5.458687 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969408 3.907831 43 H 3.358744 7.255670 8.681537 7.738360 5.765996 44 H 7.142057 2.102564 2.149592 12.017270 4.873372 45 H 4.093720 8.330615 10.071034 5.636205 7.081811 46 H 2.451902 5.724690 7.913723 5.653692 4.736440 47 H 5.836862 9.731901 11.644290 3.490803 8.861387 48 H 4.845707 7.640644 9.859620 3.491151 7.146758 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402290 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803384 2.523904 3.401642 5.991364 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063089 2.795241 5.183843 6.521675 24 C 4.924325 5.525312 6.981927 5.317975 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153828 6.678340 8.287732 6.582861 4.722099 27 C 5.200115 5.759692 6.970139 5.365695 4.115424 28 C 7.343975 7.804677 9.381882 7.655478 5.970184 29 C 6.561701 7.031656 8.235477 6.632358 5.500952 30 C 7.521938 7.961434 9.361831 7.679703 6.298334 31 C 8.895118 9.284016 10.655558 8.982827 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745130 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881854 2.131041 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479279 41 H 5.623025 5.705319 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710860 6.238005 5.567081 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339615 6.865944 8.569699 6.883055 4.849198 46 H 4.546123 5.144363 6.109925 4.615866 3.708375 47 H 8.285436 8.716951 10.374166 8.627448 6.868297 48 H 7.026929 7.458886 8.474976 6.967855 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091328 6.838659 4.145973 4.710835 22 C 6.647816 7.242810 1.373360 8.010555 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709290 1.467750 9.231650 9.085137 25 C 4.601334 4.081837 7.278768 5.196787 4.729746 26 C 9.105952 9.076190 2.508231 10.472751 10.449035 27 C 8.052228 7.459987 2.478453 9.349482 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439538 29 C 9.368416 8.618612 3.758438 10.645429 9.979154 30 C 10.413032 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053183 12.426115 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610859 5.446873 5.718829 34 H 2.909497 4.161983 4.710939 4.189726 5.156943 35 H 4.552301 3.809453 4.074756 5.574067 4.968757 36 H 3.364306 2.985236 5.339776 4.150920 3.836322 37 H 4.554216 4.615820 4.323924 5.523070 5.571903 38 H 3.982405 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591601 7.107793 3.979086 5.090562 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482123 4.606839 7.994556 5.956908 5.141090 45 H 9.245343 9.484005 2.740934 10.617537 10.833429 46 H 7.273112 6.486975 2.665757 8.524221 7.850022 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695568 8.687906 4.628098 10.914053 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711857 8.834452 0.000000 24 C 7.857954 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229557 7.998855 0.000000 26 C 8.954562 3.030226 11.058679 1.403574 9.168599 27 C 7.979840 3.768087 9.669160 1.403586 7.765868 28 C 10.001079 4.411828 12.147705 2.425106 10.003208 29 C 9.135355 4.951215 10.891640 2.425923 8.729880 30 C 10.085442 5.212708 12.075197 2.799659 9.806366 31 C 11.320534 6.617610 13.334542 4.228263 10.891889 32 H 4.797423 4.233919 4.856195 5.688926 5.924343 33 H 3.247619 3.774727 6.101612 4.628434 3.889821 34 H 2.645932 4.495240 5.140689 5.978568 4.132535 35 H 6.304371 4.871091 5.720387 4.863590 6.451912 36 H 5.961846 5.803234 4.323601 6.375074 6.415183 37 H 6.875980 4.698006 5.949083 5.370858 7.496779 38 H 3.671569 5.579660 5.076560 5.535323 3.129969 39 H 4.555885 7.206184 3.375134 7.309502 4.105547 40 H 4.635722 8.529861 2.164046 9.964692 5.930757 41 H 5.521433 9.389662 2.146654 9.745893 5.205949 42 H 1.080770 6.920719 4.803138 8.245179 3.149570 43 H 7.583070 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778038 8.577873 1.081206 45 H 9.134318 2.739032 11.322260 2.164496 9.572881 46 H 7.321287 4.028631 8.747733 2.148060 6.998033 47 H 10.884314 5.077075 13.148076 3.409861 10.945900 48 H 9.437144 5.892750 11.026528 3.411013 8.802625 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729721 4.906792 6.823011 6.145844 7.004492 34 H 7.021979 6.424192 8.241441 7.736900 8.559457 35 H 6.187002 4.660396 7.124841 5.840985 6.979134 36 H 7.660837 6.339980 8.715108 7.573943 8.679939 37 H 6.510591 5.574460 7.607194 6.818740 7.744323 38 H 6.873964 5.161481 7.720612 6.237202 7.446357 39 H 8.703655 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189568 12.374646 11.513551 12.544634 41 H 11.132860 9.363530 12.047625 10.425978 11.728991 42 H 9.277111 8.527584 10.405623 9.741097 10.619146 43 H 2.927945 4.311007 4.259807 5.312153 5.292815 44 H 9.750282 8.194515 10.476590 9.039983 10.153743 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319193 3.301865 0.000000 34 H 9.922300 2.578392 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726967 0.000000 36 H 9.954860 2.501473 4.742706 4.520643 1.775697 37 H 9.050280 2.484130 4.905698 4.855743 1.774315 38 H 8.611355 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621859 3.489772 40 H 13.894248 4.521066 6.126064 4.663045 6.454474 41 H 12.859137 5.806982 6.570257 6.160506 5.525871 42 H 11.902099 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172554 4.590391 5.260762 5.933796 44 H 11.144896 6.857485 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942480 7.045521 6.646686 46 H 4.597876 5.562339 4.407826 5.911570 3.817257 47 H 2.673530 8.957460 7.718435 9.087710 8.140898 48 H 2.673378 8.041148 6.631966 8.262820 6.066129 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131079 4.670172 2.395803 0.000000 40 H 4.963711 6.182553 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303077 42 H 6.195779 7.015667 4.496994 5.225834 4.232030 43 H 6.849299 5.675190 6.556661 8.260941 9.374993 44 H 7.091292 8.242620 3.648784 4.462435 6.722095 45 H 7.969821 6.712245 7.409265 9.222954 11.206606 46 H 5.513228 4.975143 4.239861 5.852978 9.414992 47 H 9.700042 8.515755 8.756409 10.637369 13.289672 48 H 7.821455 7.238497 6.321571 7.909403 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990827 0.000000 43 H 10.432559 7.585276 0.000000 44 H 5.411251 4.166685 9.274838 0.000000 45 H 11.589523 9.336318 2.281882 10.236921 0.000000 46 H 8.334113 7.931712 4.777184 7.398181 4.298749 47 H 13.104850 11.244267 4.716770 11.428430 2.459644 48 H 10.351439 10.132063 6.331951 8.992324 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053203492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510554730 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3366 452. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001194 -0.000001707 -0.000001359 2 9 0.000000804 -0.000001140 0.000000919 3 9 -0.000000670 0.000000895 0.000002581 4 8 -0.000000553 0.000000791 0.000000581 5 7 0.000000401 -0.000000479 0.000002164 6 7 0.000000089 -0.000000168 -0.000001317 7 7 -0.000000238 0.000000137 0.000002634 8 7 0.000000254 -0.000000371 0.000003887 9 7 -0.000000784 0.000001167 -0.000003252 10 6 -0.000000037 0.000000066 0.000000535 11 6 0.000000187 -0.000000225 -0.000000533 12 6 0.000000440 -0.000000679 0.000001142 13 6 -0.000000209 0.000000259 0.000001112 14 6 -0.000000377 0.000000556 -0.000001228 15 6 0.000000454 -0.000000590 -0.000001154 16 6 0.000000280 -0.000000349 0.000001360 17 6 -0.000000791 0.000001097 0.000001432 18 6 0.000000504 -0.000000691 -0.000001790 19 6 0.000000078 -0.000000141 0.000001778 20 6 -0.000000941 0.000001325 0.000001931 21 6 0.000000627 -0.000000914 0.000003118 22 6 0.000001115 -0.000001532 -0.000001890 23 6 -0.000000494 0.000000700 0.000002079 24 6 0.000000203 -0.000000318 -0.000002121 25 6 -0.000000127 0.000000186 0.000003618 26 6 0.000000572 -0.000000776 -0.000002710 27 6 -0.000000358 0.000000544 -0.000001819 28 6 0.000000313 -0.000000408 -0.000002992 29 6 -0.000000665 0.000000932 -0.000002141 30 6 -0.000000301 0.000000440 -0.000002680 31 6 -0.000000527 0.000000839 -0.000003034 32 1 0.000000496 -0.000000708 -0.000000578 33 1 0.000000537 -0.000000790 0.000000851 34 1 0.000000913 -0.000001307 0.000001086 35 1 -0.000000720 0.000001041 -0.000001287 36 1 -0.000000581 0.000000826 -0.000000882 37 1 -0.000000227 0.000000344 -0.000002032 38 1 -0.000000565 0.000000774 0.000001244 39 1 -0.000001129 0.000001577 0.000001290 40 1 0.000000424 -0.000000633 0.000001919 41 1 -0.000001405 0.000001970 0.000002201 42 1 0.000000991 -0.000001474 0.000003031 43 1 0.000001479 -0.000002076 -0.000002125 44 1 -0.000000543 0.000000716 0.000004110 45 1 0.000001027 -0.000001429 -0.000002945 46 1 -0.000000616 0.000000902 -0.000001377 47 1 0.000000560 -0.000000761 -0.000003461 48 1 -0.000001086 0.000001585 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000024 Search for a local minimum. Step number 155 out of a maximum of 270 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 155 DE= 3.64D-12 DEPred=-4.67D-11 R=-7.79D-02 Trust test=-7.79D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.25483032D-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: 0.73868 0.26132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 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1.92673 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21507 0.00000 -0.00000 0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 0.00000 2.10896 A59 2.25263 0.00000 -0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 -0.00000 0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A64 2.08274 0.00000 -0.00000 0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 0.00000 2.15712 A69 2.10807 0.00000 -0.00000 0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 0.00000 2.07540 A72 2.10851 0.00000 -0.00000 0.00000 -0.00000 2.10850 A73 2.07365 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0.00000 0.00295 D80 -3.13626 0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D89 -2.96711 0.00000 0.00000 0.00000 0.00001 -2.96711 D90 0.17656 0.00000 0.00001 0.00000 0.00001 0.17657 D91 0.18917 0.00000 0.00001 0.00000 0.00001 0.18918 D92 -2.95034 0.00000 0.00001 0.00000 0.00001 -2.95033 D93 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 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-0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.590219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634607 2.626969 2 9 0 -3.562400 -1.014997 1.752421 3 9 0 -6.953964 -0.905608 -1.479320 4 8 0 -0.769887 0.274420 -1.204638 5 7 0 -2.137344 1.986084 0.763345 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854317 2.696417 -0.350218 8 7 0 -3.725092 3.486004 0.631377 9 7 0 8.612473 0.930573 -1.744888 10 6 0 -1.497533 -0.216578 -0.102432 11 6 0 -0.873334 -1.583190 0.304557 12 6 0 -1.380407 0.793583 1.067045 13 6 0 -2.971691 -0.418612 -0.466270 14 6 0 -0.802352 -2.536707 -0.889502 15 6 0 0.488938 -1.406939 0.914055 16 6 0 -3.934270 -0.801758 0.468433 17 6 0 -3.417885 -0.209605 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972013 0.160030 20 6 0 -4.752577 -0.369364 -2.133832 21 6 0 -3.259342 2.458865 1.324981 22 6 0 2.411235 -1.234810 2.402462 23 6 0 -5.660629 -0.748165 -1.155023 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835240 3.584360 -0.383854 26 6 0 5.139124 -0.645837 1.221783 27 6 0 3.981909 -0.108058 -0.832022 28 6 0 6.341861 -0.258885 0.652613 29 6 0 5.179297 0.280055 -1.412972 30 6 0 6.366930 0.207642 -0.670669 31 6 0 7.604544 0.605914 -1.262785 32 1 0 -1.531696 -2.009326 1.068487 33 1 0 -0.329679 1.063313 1.196398 34 1 0 -1.763212 0.383644 2.000263 35 1 0 -0.133372 -2.135619 -1.652291 36 1 0 -1.793941 -2.674864 -1.328523 37 1 0 -0.424953 -3.511918 -0.571098 38 1 0 -0.984558 1.224248 -1.279151 39 1 0 -2.686339 0.080436 -2.518308 40 1 0 -5.988809 -1.266212 0.920313 41 1 0 -5.089216 -0.205167 -3.151711 42 1 0 -3.685191 2.035967 2.223799 43 1 0 3.094480 -1.210517 3.240057 44 1 0 -2.900065 4.327749 -1.166271 45 1 0 5.136996 -1.019449 2.240747 46 1 0 3.056241 -0.054343 -1.394947 47 1 0 7.263710 -0.320140 1.221973 48 1 0 5.202751 0.640930 -2.436290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546387 4.266723 6.301645 0.000000 5 N 4.998370 3.466345 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819710 7 N 5.870437 4.594914 6.344750 2.787847 1.350815 8 N 7.094316 4.641360 5.845247 4.734813 2.188177 9 N 9.345412 12.815769 15.676609 9.420779 11.088909 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106482 6.373022 2.395640 3.814175 12 C 3.593841 2.915784 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112569 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232850 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254458 9.944074 4.298829 5.637177 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558641 21 C 5.883533 3.513157 5.730097 4.167512 1.340834 22 C 1.712618 6.012918 10.143154 5.040683 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079523 6.601707 25 C 7.016881 5.123136 6.190617 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453743 7.751398 27 C 4.966722 8.026112 10.984007 4.781704 6.661522 28 C 6.077430 9.993781 13.481186 7.369583 8.772062 29 C 6.285473 9.386913 12.191236 5.952833 7.821772 30 C 6.759673 10.293580 13.391768 7.157075 8.805789 31 C 8.184272 11.679874 14.638365 8.381190 10.045618 32 H 2.797565 2.362248 6.091840 3.311034 4.052558 33 H 3.242714 3.883172 7.410619 2.565367 2.075257 34 H 3.292180 2.292313 6.380719 3.357084 2.058581 35 H 4.400366 4.960452 6.932772 2.532555 5.180698 36 H 4.822497 3.921074 5.457000 3.124470 5.120378 37 H 3.893423 4.634321 7.088421 3.854440 5.911095 38 H 5.145705 4.566171 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834336 40 H 6.972100 2.577397 2.611474 5.841756 5.043397 41 H 8.346442 5.199761 2.600923 4.762111 5.370549 42 H 5.779750 3.089605 5.748986 4.832828 2.128672 43 H 2.449532 6.823879 11.105706 6.074017 6.612438 44 H 7.958818 6.123920 6.627226 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959600 8.008243 46 H 4.892907 7.391562 10.046690 3.844939 5.982883 47 H 6.781244 10.861347 14.483854 8.413122 9.690657 48 H 7.109330 9.854708 12.292001 6.109312 8.119365 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602850 10.705933 12.821559 0.000000 10 C 3.190636 2.945205 4.382877 10.306591 0.000000 11 C 2.483552 4.439156 5.825467 10.024956 1.556565 12 C 3.570207 2.419505 3.596732 10.381878 1.549781 13 C 4.631071 3.311404 4.125344 11.732349 1.531776 14 C 3.005328 5.364983 6.865022 10.069391 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500762 4.151340 4.295953 12.857702 2.570216 17 C 5.440478 3.593330 4.419226 12.084299 2.544848 18 C 1.375787 5.981897 7.792352 6.859242 4.381873 19 C 6.831901 5.041406 4.743092 14.145605 3.860762 20 C 6.782831 4.580414 4.854479 13.433751 3.839953 21 C 6.063982 2.199276 1.324018 12.357174 3.507061 22 C 2.314894 6.420805 7.942124 7.768188 4.752868 23 C 7.360571 5.196236 4.986554 14.383586 4.326882 24 C 2.448881 6.707902 8.676401 5.391769 5.483912 25 C 6.430243 1.323550 1.353589 11.829841 4.039281 26 C 3.734635 7.908861 9.797705 4.832220 6.781079 27 C 2.827770 6.492977 8.628828 4.832619 5.528866 28 C 4.870018 8.770224 10.740958 3.509771 7.875784 29 C 4.211876 7.512655 9.682232 3.509991 6.822332 30 C 5.063325 8.595673 10.690738 2.592111 7.896368 31 C 6.457771 9.730007 11.842441 1.163507 9.212530 32 H 3.327925 4.925528 5.933018 10.929878 2.141533 33 H 2.997234 2.717273 4.209217 9.414396 2.165401 34 H 4.020368 3.298785 3.917583 11.044462 2.202766 35 H 2.764021 5.292034 7.051116 9.268221 2.818814 36 H 4.039420 5.459980 6.747358 11.021161 2.763028 37 H 3.252517 6.374582 7.829928 10.138470 3.497047 38 H 3.751706 1.945939 4.034375 9.612813 1.929712 39 H 5.198541 3.498032 4.753674 11.357115 2.708862 40 H 7.576368 5.866063 5.271760 15.004219 4.724331 41 H 7.518579 5.170311 5.458693 13.820468 4.711520 42 H 6.401229 3.227051 2.154068 12.969383 3.907833 43 H 3.358744 7.255674 8.681537 7.738358 5.765997 44 H 7.142050 2.102564 2.149592 12.017243 4.873373 45 H 4.093718 8.330620 10.071036 5.636205 7.081812 46 H 2.451904 5.724659 7.913692 5.653692 4.736430 47 H 5.836861 9.731898 11.644282 3.490803 8.861386 48 H 4.845708 7.640611 9.859584 3.491151 7.146748 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560170 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740005 4.792660 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401646 5.991367 5.400269 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521675 24 C 4.924325 5.525302 6.981925 5.317979 3.577938 25 C 5.570150 3.465557 4.006145 6.469604 6.135780 26 C 6.153827 6.678336 8.287731 6.582860 4.722098 27 C 5.200116 5.759674 6.970134 5.365704 4.115425 28 C 7.343974 7.804670 9.381880 7.655479 5.970184 29 C 6.561702 7.031637 8.235472 6.632367 5.500952 30 C 7.521938 7.961420 9.361827 7.679709 6.298334 31 C 8.895119 9.284001 10.655554 8.982833 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861436 4.219294 3.075421 35 H 2.163787 4.186898 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131041 3.612735 4.906708 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623025 5.705320 3.426524 5.378743 7.006462 42 H 4.968736 2.862451 3.710864 6.238009 5.567080 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978520 45 H 6.339613 6.865945 8.569700 6.883050 4.849196 46 H 4.546124 5.144340 6.109918 4.615879 3.708376 47 H 8.285435 8.716946 10.374165 8.627447 6.868296 48 H 7.026931 7.458863 8.474970 6.967868 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091333 6.838651 4.145977 4.710840 22 C 6.647815 7.242811 1.373360 8.010553 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601335 4.081840 7.278763 5.196788 4.729750 26 C 9.105950 9.076190 2.508231 10.472749 10.449035 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056603 3.777494 11.648706 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979153 30 C 10.413028 9.855470 4.267171 11.730552 11.230191 31 C 11.752569 11.064294 5.695749 13.053179 12.426114 32 H 2.755113 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909497 4.161983 4.710933 4.189726 5.156943 35 H 4.552305 3.809456 4.074757 5.574071 4.968761 36 H 3.364310 2.985235 5.339777 4.150925 3.836323 37 H 4.554218 4.615820 4.323927 5.523072 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346048 4.591606 7.107785 3.979092 5.090568 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482124 4.606842 7.994551 5.956909 5.141094 45 H 9.245342 9.484006 2.740934 10.617536 10.833429 46 H 7.273105 6.486972 2.665758 8.524217 7.850020 47 H 11.233634 11.093889 4.655401 12.600032 12.476177 48 H 9.695561 8.687903 4.628098 10.914048 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834451 0.000000 24 C 7.857942 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229560 7.998844 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168595 27 C 7.979816 3.768086 9.669158 1.403586 7.765844 28 C 10.001067 4.411828 12.147704 2.425106 10.003199 29 C 9.135329 4.951214 10.891638 2.425923 8.729853 30 C 10.085422 5.212708 12.075195 2.799659 9.806346 31 C 11.320511 6.617609 13.334540 4.228263 10.891866 32 H 4.797425 4.233919 4.856194 5.688926 5.924344 33 H 3.247618 3.774728 6.101612 4.628422 3.889821 34 H 2.645932 4.495238 5.140689 5.978559 4.132535 35 H 6.304373 4.871089 5.720391 4.863593 6.451913 36 H 5.961850 5.803233 4.323604 6.375077 6.415184 37 H 6.875982 4.698005 5.949084 5.370865 7.496780 38 H 3.671569 5.579664 5.076560 5.535320 3.129970 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635725 8.529859 2.164046 9.964689 5.930758 41 H 5.521438 9.389663 2.146654 9.745893 5.205953 42 H 1.080770 6.920716 4.803144 8.245166 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478669 5.778040 8.577863 1.081206 45 H 9.134319 2.739033 11.322260 2.164496 9.572885 46 H 7.321257 4.028630 8.747730 2.148060 6.998001 47 H 10.884306 5.077075 13.148075 3.409861 10.945895 48 H 9.437111 5.892749 11.026525 3.411013 8.802589 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512412 8.386172 33 H 5.729716 4.906769 6.823002 6.145821 7.004476 34 H 7.021974 6.424175 8.241433 7.736882 8.559443 35 H 6.187000 4.660406 7.124841 5.840995 6.979139 36 H 7.660836 6.339988 8.715109 7.573951 8.679944 37 H 6.510592 5.574475 7.607198 6.818756 7.744334 38 H 6.873964 5.161469 7.720610 6.237189 7.446349 39 H 8.703656 6.880742 9.574877 7.945429 9.240759 40 H 11.149289 10.189564 12.374643 11.513547 12.544630 41 H 11.132861 9.363530 12.047626 10.425978 11.728992 42 H 9.277103 8.527561 10.405611 9.741071 10.619126 43 H 2.927946 4.311006 4.259807 5.312151 5.292814 44 H 9.750278 8.194490 10.476581 9.039955 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319175 3.301866 0.000000 34 H 9.922285 2.578393 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726966 0.000000 36 H 9.954865 2.501473 4.742705 4.520644 1.775697 37 H 9.050292 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565757 3.473827 3.486037 39 H 10.380497 4.308759 4.507653 4.621859 3.489774 40 H 13.894244 4.521066 6.126064 4.663044 6.454479 41 H 12.859138 5.806980 6.570258 6.160506 5.525875 42 H 11.902076 4.726170 3.641575 2.544434 6.711305 43 H 6.626891 5.172553 4.590393 5.260761 5.933794 44 H 11.144872 6.857485 4.779710 5.184143 7.047406 45 H 4.583157 6.842916 5.942482 7.045521 6.646681 46 H 4.597876 5.562340 4.407797 5.911549 3.817273 47 H 2.673530 8.957459 7.718430 9.087705 8.140896 48 H 2.673378 8.041150 6.631939 8.262799 6.066143 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670171 2.395803 0.000000 40 H 4.963716 6.182556 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303076 42 H 6.195784 7.015671 4.496995 5.225839 4.232035 43 H 6.849299 5.675188 6.556666 8.260944 9.374990 44 H 7.091292 8.242620 3.648785 4.462438 6.722096 45 H 7.969817 6.712239 7.409270 9.222956 11.206604 46 H 5.513240 4.975165 4.239842 5.852976 9.414987 47 H 9.700042 8.515756 8.756409 10.637370 13.289670 48 H 7.821466 7.238517 6.321553 7.909400 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411255 4.166685 9.274842 0.000000 45 H 11.589524 9.336317 2.281885 10.236926 0.000000 46 H 8.334113 7.931685 4.777182 7.398148 4.298749 47 H 13.104851 11.244258 4.716770 11.428426 2.459644 48 H 10.351439 10.132032 6.331949 8.992286 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055021224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512372568 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3161 623. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001178 -0.000001694 -0.000001353 2 9 0.000000796 -0.000001141 0.000000864 3 9 -0.000000672 0.000000889 0.000002579 4 8 -0.000000541 0.000000810 0.000000621 5 7 0.000000578 -0.000000465 0.000001978 6 7 -0.000000012 -0.000000246 -0.000001261 7 7 -0.000000321 0.000000157 0.000002814 8 7 0.000000163 -0.000000287 0.000003762 9 7 -0.000000700 0.000001166 -0.000003294 10 6 -0.000000038 0.000000111 0.000000507 11 6 0.000000254 -0.000000256 -0.000000491 12 6 0.000000414 -0.000000650 0.000001165 13 6 -0.000000200 0.000000261 0.000001102 14 6 -0.000000381 0.000000566 -0.000001223 15 6 0.000000473 -0.000000557 -0.000001243 16 6 0.000000356 -0.000000361 0.000001489 17 6 -0.000000833 0.000001111 0.000001382 18 6 0.000000550 -0.000000666 -0.000001766 19 6 0.000000038 -0.000000163 0.000001786 20 6 -0.000000916 0.000001335 0.000001932 21 6 0.000000628 -0.000000966 0.000003146 22 6 0.000001142 -0.000001513 -0.000001915 23 6 -0.000000511 0.000000703 0.000002016 24 6 0.000000149 -0.000000324 -0.000002116 25 6 -0.000000049 0.000000137 0.000003626 26 6 0.000000639 -0.000000742 -0.000002698 27 6 -0.000000322 0.000000544 -0.000001865 28 6 0.000000339 -0.000000333 -0.000003146 29 6 -0.000000535 0.000000911 -0.000002084 30 6 -0.000000185 0.000000453 -0.000002708 31 6 -0.000000855 0.000000756 -0.000002879 32 1 0.000000483 -0.000000705 -0.000000590 33 1 0.000000525 -0.000000802 0.000000848 34 1 0.000000916 -0.000001303 0.000001086 35 1 -0.000000723 0.000001040 -0.000001291 36 1 -0.000000590 0.000000821 -0.000000888 37 1 -0.000000226 0.000000345 -0.000002036 38 1 -0.000000570 0.000000752 0.000001246 39 1 -0.000001136 0.000001588 0.000001297 40 1 0.000000417 -0.000000647 0.000001930 41 1 -0.000001403 0.000001974 0.000002217 42 1 0.000000956 -0.000001509 0.000003080 43 1 0.000001479 -0.000002078 -0.000002112 44 1 -0.000000558 0.000000713 0.000004131 45 1 0.000001017 -0.000001409 -0.000002923 46 1 -0.000000626 0.000000883 -0.000001383 47 1 0.000000514 -0.000000751 -0.000003457 48 1 -0.000001101 0.000001546 -0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004131 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000043 Search for a local minimum. Step number 156 out of a maximum of 270 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 156 DE= -5.00D-12 DEPred=-4.59D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.49840778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004810 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.572429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634555 2.626978 2 9 0 -3.562409 -1.015029 1.752406 3 9 0 -6.953945 -0.905630 -1.479366 4 8 0 -0.769882 0.274463 -1.204604 5 7 0 -2.137379 1.986085 0.763382 6 7 0 1.555966 -1.068991 0.257763 7 7 0 -1.854343 2.696438 -0.350166 8 7 0 -3.725156 3.485974 0.631399 9 7 0 8.612499 0.930480 -1.744928 10 6 0 -1.497535 -0.216558 -0.102415 11 6 0 -0.873326 -1.583171 0.304561 12 6 0 -1.380433 0.793589 1.067077 13 6 0 -2.971687 -0.418602 -0.466269 14 6 0 -0.802339 -2.536674 -0.889507 15 6 0 0.488945 -1.406915 0.914059 16 6 0 -3.934270 -0.801774 0.468417 17 6 0 -3.417871 -0.209579 -1.772299 18 6 0 2.655420 -0.964849 1.078217 19 6 0 -5.274553 -0.972041 0.159999 20 6 0 -4.752557 -0.369348 -2.133848 21 6 0 -3.259400 2.458836 1.325000 22 6 0 2.411240 -1.234765 2.402467 23 6 0 -5.660615 -0.748176 -1.155054 24 6 0 3.942465 -0.572230 0.491997 25 6 0 -2.835283 3.584361 -0.383811 26 6 0 5.139130 -0.645793 1.221791 27 6 0 3.981930 -0.108124 -0.832050 28 6 0 6.341870 -0.258864 0.652612 29 6 0 5.179322 0.279966 -1.413009 30 6 0 6.366948 0.207595 -0.670693 31 6 0 7.604566 0.605843 -1.262818 32 1 0 -1.531685 -2.009319 1.068487 33 1 0 -0.329709 1.063330 1.196442 34 1 0 -1.763241 0.383636 2.000287 35 1 0 -0.133368 -2.135572 -1.652296 36 1 0 -1.793929 -2.674838 -1.328525 37 1 0 -0.424927 -3.511884 -0.571117 38 1 0 -0.984562 1.224289 -1.279108 39 1 0 -2.686322 0.080484 -2.518298 40 1 0 -5.988808 -1.266261 0.920271 41 1 0 -5.089189 -0.205138 -3.151728 42 1 0 -3.685259 2.035916 2.223804 43 1 0 3.094482 -1.210464 3.240063 44 1 0 -2.900106 4.327760 -1.166220 45 1 0 5.136995 -1.019350 2.240775 46 1 0 3.056267 -0.054441 -1.394987 47 1 0 7.263714 -0.320085 1.221984 48 1 0 5.202783 0.640789 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454412 0.000000 3 F 8.770174 4.686026 0.000000 4 O 4.546361 4.266721 6.301647 0.000000 5 N 4.998344 3.466347 6.049069 2.944940 0.000000 6 N 2.562183 5.332413 8.686937 3.058259 4.819744 7 N 5.870404 4.594919 6.344755 2.787846 1.350814 8 N 7.094294 4.641354 5.845219 4.734803 2.188177 9 N 9.345414 12.815800 15.676607 9.420795 11.088994 10 C 3.816008 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106478 6.373020 2.395639 3.814176 12 C 3.593816 2.915784 6.358912 2.408901 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826771 14 C 3.952715 4.112554 6.391439 2.828927 4.996972 15 C 1.749286 4.155703 7.834307 2.983355 4.293335 16 C 5.234482 1.353656 3.594869 3.737732 3.329862 17 C 6.232844 3.618451 3.615814 2.751077 3.590303 18 C 2.536819 6.254474 9.944076 4.298821 5.637203 19 C 6.553970 2.338599 2.347826 4.869084 4.353899 20 C 7.393720 4.115377 2.358400 4.140011 4.558636 21 C 5.883515 3.513151 5.730075 4.167504 1.340835 22 C 1.712617 6.012931 10.143157 5.040661 5.809510 23 C 7.505225 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622850 11.078320 5.079523 6.601752 25 C 7.016851 5.123136 6.190609 3.986855 2.087488 26 C 4.703082 8.725518 12.393798 6.453734 7.751420 27 C 4.966723 8.026142 10.984007 4.781724 6.661611 28 C 6.077431 9.993802 13.481184 7.369579 8.772100 29 C 6.285475 9.386945 12.191235 5.952855 7.821869 30 C 6.759675 10.293608 13.391767 7.157086 8.805861 31 C 8.184274 11.679903 14.638363 8.381203 10.045698 32 H 2.797570 2.362244 6.091846 3.311034 4.052556 33 H 3.242679 3.883172 7.410618 2.565363 2.075257 34 H 3.292164 2.292316 6.380721 3.357084 2.058581 35 H 4.400381 4.960437 6.932743 2.532556 5.180696 36 H 4.822508 3.921049 5.456979 3.124485 5.120375 37 H 3.893448 4.634311 7.088410 3.854442 5.911095 38 H 5.145675 4.566171 6.341150 0.976631 2.465986 39 H 6.426525 4.495174 4.501600 2.331558 3.834329 40 H 6.972110 2.577398 2.611475 5.841756 5.043399 41 H 8.346439 5.199760 2.600922 4.762113 5.370542 42 H 5.779740 3.089591 5.748954 4.832818 2.128672 43 H 2.449531 6.823893 11.105711 6.073992 6.612431 44 H 7.958786 6.123921 6.627220 4.579143 3.128667 45 H 4.435732 8.713103 12.650819 6.959582 8.008237 46 H 4.892909 7.391596 10.046691 3.844976 5.982998 47 H 6.781245 10.861364 14.483853 8.413114 9.690681 48 H 7.109332 9.854743 12.292000 6.109345 8.119486 6 7 8 9 10 6 N 0.000000 7 N 5.116467 0.000000 8 N 6.984092 2.255388 0.000000 9 N 7.602849 10.706015 12.821669 0.000000 10 C 3.190648 2.945206 4.382866 10.306616 0.000000 11 C 2.483552 4.439157 5.825460 10.024955 1.556566 12 C 3.570242 2.419504 3.596731 10.381945 1.549781 13 C 4.631077 3.311406 4.125324 11.732364 1.531776 14 C 3.005316 5.364985 6.865006 10.069363 2.546714 15 C 1.297478 4.891499 6.463659 8.861476 2.529084 16 C 5.500770 4.151345 4.295937 12.857722 2.570215 17 C 5.440478 3.593329 4.419196 12.084299 2.544849 18 C 1.375788 5.981911 7.792382 6.859242 4.381880 19 C 6.831906 5.041412 4.743073 14.145619 3.860761 20 C 6.782829 4.580416 4.854446 13.433746 3.839952 21 C 6.064017 2.199277 1.324018 12.357277 3.507052 22 C 2.314893 6.420790 7.942129 7.768190 4.752862 23 C 7.360571 5.196241 4.986526 14.383589 4.326881 24 C 2.448880 6.707937 8.676454 5.391770 5.483925 25 C 6.430269 1.323549 1.353590 11.829938 4.039275 26 C 3.734637 7.908870 9.797735 4.832220 6.781083 27 C 2.827766 6.493063 8.628928 4.832619 5.528894 28 C 4.870020 8.770250 10.741009 3.509771 7.875794 29 C 4.211873 7.512750 9.682345 3.509991 6.822362 30 C 5.063325 8.595738 10.690826 2.592111 7.896388 31 C 6.457770 9.730081 11.842542 1.163507 9.212552 32 H 3.327924 4.925529 5.933010 10.929876 2.141534 33 H 2.997278 2.717268 4.209221 9.414477 2.165401 34 H 4.020404 3.298785 3.917584 11.044531 2.202768 35 H 2.764013 5.292033 7.051097 9.268195 2.818811 36 H 4.039412 5.459986 6.747336 11.021137 2.763030 37 H 3.252492 6.374583 7.829915 10.138417 3.497048 38 H 3.751718 1.945939 4.034366 9.612850 1.929712 39 H 5.198539 3.498029 4.753644 11.357110 2.708863 40 H 7.576374 5.866071 5.271746 15.004237 4.724330 41 H 7.518574 5.170311 5.458657 13.820455 4.711520 42 H 6.401265 3.227051 2.154069 12.969490 3.907822 43 H 3.358744 7.255653 8.681539 7.738364 5.765989 44 H 7.142074 2.102564 2.149591 12.017341 4.873368 45 H 4.093724 8.330598 10.071035 5.636203 7.081808 46 H 2.451897 5.724778 7.913815 5.653692 4.736469 47 H 5.836864 9.731908 11.644318 3.490802 8.861390 48 H 4.845704 7.640737 9.859727 3.491152 7.146785 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502775 2.891402 3.854613 2.489301 0.000000 16 C 3.163354 3.070124 1.395359 3.829208 4.486604 17 C 3.560171 3.635871 1.395881 3.610499 4.890127 18 C 3.665094 4.402310 5.860731 4.277695 2.217203 19 C 4.445804 4.370859 2.449836 4.852859 5.828861 20 C 4.740005 4.792658 2.440234 4.674389 6.151392 21 C 4.803380 2.523903 3.401628 5.991353 5.400276 22 C 3.912923 4.502696 6.153997 4.781124 2.437255 23 C 5.074035 5.063089 2.795242 5.183830 6.521675 24 C 4.924325 5.525343 6.981932 5.317965 3.577938 25 C 5.570146 3.465555 4.006135 6.469595 6.135779 26 C 6.153829 6.678357 8.287733 6.582862 4.722100 27 C 5.200112 5.759749 6.970150 5.365668 4.115423 28 C 7.343976 7.804704 9.381885 7.655473 5.970185 29 C 6.561698 7.031715 8.235488 6.632329 5.500950 30 C 7.521937 7.961479 9.361839 7.679686 6.298334 31 C 8.895117 9.284065 10.655567 8.982807 7.708570 32 H 1.094815 2.806986 2.638080 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187433 2.617640 34 H 2.745135 1.088800 2.861438 4.219296 3.075436 35 H 2.163787 4.186901 3.522882 1.090986 2.739414 36 H 2.169382 4.235549 2.687229 1.093196 3.442139 37 H 2.165135 4.704654 4.008164 1.093091 2.733460 38 H 3.225246 2.418016 2.703417 3.785477 3.728865 39 H 3.744761 3.881853 2.131042 3.612737 4.906704 40 H 5.162140 5.049917 3.426957 5.638148 6.479282 41 H 5.623025 5.705317 3.426524 5.378735 7.006458 42 H 4.968727 2.862449 3.710841 6.237990 5.567090 43 H 4.949705 5.363111 7.152787 5.830729 3.498245 44 H 6.419512 4.448301 4.798229 7.183150 6.978518 45 H 6.339620 6.865944 8.569698 6.883069 4.849202 46 H 4.546117 5.144436 6.109940 4.615824 3.708372 47 H 8.285438 8.716969 10.374168 8.627449 6.868298 48 H 7.026925 7.458958 8.474991 6.967816 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751352 0.000000 19 C 1.385810 2.786107 7.982960 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438133 4.091309 6.838685 4.145960 4.710814 22 C 6.647821 7.242804 1.373359 8.010561 8.523326 23 C 2.370401 2.387672 8.613413 1.388713 1.387846 24 C 7.880114 7.709287 1.467749 9.231657 9.085133 25 C 4.601331 4.081824 7.278781 5.196784 4.729734 26 C 9.105959 9.076185 2.508231 10.472757 10.449029 27 C 8.052242 7.459988 2.478453 9.349492 8.834828 28 C 10.292120 10.056599 3.777495 11.648715 11.439532 29 C 9.368431 8.618612 3.758438 10.645439 9.979151 30 C 10.413045 9.855469 4.267172 11.730564 11.230187 31 C 11.752587 11.064294 5.695749 13.053192 12.426109 32 H 2.755116 3.855753 4.315421 3.988779 4.828921 33 H 4.123287 4.468833 3.610883 5.446873 5.718827 34 H 2.909500 4.161984 4.710965 4.189728 5.156943 35 H 4.552285 3.809437 4.074756 5.574047 4.968737 36 H 3.364288 2.985235 5.339774 4.150899 3.836315 37 H 4.554209 4.615818 4.323914 5.523061 5.571898 38 H 3.982406 2.867090 4.857857 5.029802 4.179479 39 H 3.355029 1.084350 6.523945 3.870403 2.149297 40 H 2.154308 3.869913 8.650924 1.083854 3.414734 41 H 3.846461 2.167059 8.857120 3.404414 1.084604 42 H 3.346024 4.591577 7.107825 3.979064 5.090535 43 H 7.566532 8.278665 2.219612 8.921008 9.547902 44 H 5.482121 4.606827 7.994565 5.956907 5.141080 45 H 9.245347 9.483999 2.740935 10.617542 10.833424 46 H 7.273128 6.486980 2.665757 8.524232 7.850021 47 H 11.233643 11.093882 4.655401 12.600039 12.476170 48 H 9.695585 8.687909 4.628097 10.914064 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852720 0.000000 23 C 4.711839 8.834453 0.000000 24 C 7.857997 2.536434 9.744890 0.000000 25 C 2.089669 7.649400 5.229551 7.998885 0.000000 26 C 8.954590 3.030226 11.058679 1.403574 9.168611 27 C 7.979913 3.768088 9.669161 1.403586 7.765936 28 C 10.001119 4.411828 12.147705 2.425106 10.003234 29 C 9.135436 4.951217 10.891642 2.425923 8.729958 30 C 10.085507 5.212710 12.075197 2.799660 9.806422 31 C 11.320606 6.617612 13.334542 4.228264 10.891954 32 H 4.797416 4.233921 4.856201 5.688926 5.924339 33 H 3.247623 3.774723 6.101610 4.628474 3.889820 34 H 2.645932 4.495249 5.140690 5.978604 4.132534 35 H 6.304359 4.871097 5.720365 4.863584 6.451901 36 H 5.961829 5.803237 4.323584 6.375067 6.415176 37 H 6.875972 4.698012 5.949075 5.370837 7.496772 38 H 3.671563 5.579643 5.076562 5.535331 3.129963 39 H 4.555866 7.206174 3.375134 7.309496 4.105531 40 H 4.635711 8.529871 2.164046 9.964702 5.930758 41 H 5.521410 9.389656 2.146654 9.745884 5.205935 42 H 1.080771 6.920735 4.803112 8.245226 3.149571 43 H 7.583076 1.081193 9.807267 2.945893 8.443040 44 H 3.134987 8.478655 5.778033 8.577900 1.081206 45 H 9.134324 2.739031 11.322260 2.164496 9.572869 46 H 7.321376 4.028633 8.747736 2.148059 6.998123 47 H 10.884344 5.077075 13.148074 3.409861 10.945913 48 H 9.437243 5.892752 11.026529 3.411013 8.802728 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402400 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810468 6.134047 8.076503 7.512407 8.386171 33 H 5.729742 4.906864 6.823042 6.145918 7.004548 34 H 7.022002 6.424248 8.241472 7.736959 8.559504 35 H 6.187007 4.660368 7.124840 5.840956 6.979118 36 H 7.660839 6.339958 8.715106 7.573918 8.679924 37 H 6.510586 5.574411 7.607181 6.818689 7.744289 38 H 6.873959 5.161515 7.720615 6.237238 7.446378 39 H 8.703646 6.880741 9.574867 7.945427 9.240753 40 H 11.149301 10.189580 12.374656 11.513563 12.544646 41 H 11.132850 9.363521 12.047614 10.425967 11.728980 42 H 9.277146 8.527658 10.405670 9.741179 10.619216 43 H 2.927945 4.311012 4.259809 5.312158 5.292820 44 H 9.750289 8.194581 10.476611 9.040060 10.153797 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319252 3.301861 0.000000 34 H 9.922351 2.578391 1.778530 0.000000 35 H 8.218435 3.061681 4.287986 4.726971 0.000000 36 H 9.954843 2.501471 4.742710 4.520641 1.775697 37 H 9.050242 2.484133 4.905702 4.855747 1.774315 38 H 8.611379 4.033208 2.565753 3.473827 3.486038 39 H 10.380492 4.308769 4.507650 4.621860 3.489761 40 H 13.894260 4.521068 6.126065 4.663047 6.454454 41 H 12.859124 5.806989 6.570254 6.160506 5.525851 42 H 11.902175 4.726158 3.641581 2.544434 6.711288 43 H 6.626897 5.172556 4.590382 5.260768 5.933803 44 H 11.144959 6.857482 4.779708 5.184143 7.047394 45 H 4.583156 6.842923 5.942477 7.045528 6.646705 46 H 4.597876 5.562334 4.407919 5.911638 3.817209 47 H 2.673530 8.957461 7.718456 9.087734 8.140904 48 H 2.673378 8.041143 6.632054 8.262889 6.066088 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982550 4.821387 0.000000 39 H 3.131090 4.670174 2.395802 0.000000 40 H 4.963686 6.182542 6.006878 4.954179 0.000000 41 H 4.503579 6.272915 4.732645 2.501316 4.303076 42 H 6.195755 7.015656 4.496988 5.225813 4.232010 43 H 6.849303 5.675198 6.556640 8.260930 9.375005 44 H 7.091287 8.242613 3.648779 4.462418 6.722097 45 H 7.969834 6.712261 7.409248 9.222945 11.206614 46 H 5.513194 4.975077 4.239915 5.852979 9.415005 47 H 9.700045 8.515750 8.756404 10.637358 13.289681 48 H 7.821421 7.238432 6.321622 7.909402 11.838725 41 42 43 44 45 41 H 0.000000 42 H 5.990800 0.000000 43 H 10.432552 7.585292 0.000000 44 H 5.411237 4.166686 9.274822 0.000000 45 H 11.589516 9.336333 2.281876 10.236903 0.000000 46 H 8.334105 7.931798 4.777189 7.398270 4.298749 47 H 13.104838 11.244305 4.716769 11.428439 2.459642 48 H 10.351427 10.132160 6.331958 8.992429 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865714 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051122127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508472763 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001102 -0.000001653 -0.000001505 2 9 0.000000681 -0.000001182 0.000001038 3 9 -0.000000686 0.000000867 0.000002595 4 8 -0.000000503 0.000000513 0.000000310 5 7 0.000000040 -0.000000752 0.000002939 6 7 0.000000524 0.000000167 -0.000001578 7 7 0.000000075 0.000000218 0.000002323 8 7 0.000000757 -0.000000550 0.000004251 9 7 -0.000000958 0.000001161 -0.000003210 10 6 0.000000056 -0.000000253 0.000000725 11 6 -0.000000104 0.000000095 -0.000000752 12 6 0.000000734 -0.000000648 0.000001235 13 6 -0.000000334 0.000000294 0.000000798 14 6 -0.000000366 0.000000337 -0.000001353 15 6 0.000000433 -0.000000829 -0.000000501 16 6 -0.000000113 -0.000000373 0.000001156 17 6 -0.000000655 0.000001052 0.000001634 18 6 0.000000065 -0.000000921 -0.000001967 19 6 0.000000421 -0.000000120 0.000001954 20 6 -0.000001067 0.000001310 0.000001967 21 6 0.000000591 -0.000000985 0.000002791 22 6 0.000001113 -0.000001607 -0.000001591 23 6 -0.000000433 0.000000768 0.000002105 24 6 0.000000514 -0.000000219 -0.000002032 25 6 -0.000000913 0.000000561 0.000003549 26 6 0.000000712 -0.000000813 -0.000002649 27 6 -0.000000428 0.000000684 -0.000002175 28 6 0.000000119 -0.000000566 -0.000002616 29 6 -0.000000743 0.000000879 -0.000002083 30 6 -0.000000406 0.000000563 -0.000002918 31 6 -0.000000221 0.000000845 -0.000003117 32 1 0.000000610 -0.000000680 -0.000000566 33 1 0.000000580 -0.000000709 0.000000943 34 1 0.000000863 -0.000001373 0.000000962 35 1 -0.000000699 0.000001080 -0.000001265 36 1 -0.000000513 0.000000853 -0.000000824 37 1 -0.000000251 0.000000400 -0.000001999 38 1 -0.000000589 0.000000932 0.000001303 39 1 -0.000001068 0.000001563 0.000001324 40 1 0.000000423 -0.000000632 0.000001894 41 1 -0.000001457 0.000001986 0.000002085 42 1 0.000001107 -0.000001256 0.000002718 43 1 0.000001512 -0.000002042 -0.000002198 44 1 -0.000000470 0.000000730 0.000004030 45 1 0.000001005 -0.000001446 -0.000002956 46 1 -0.000000584 0.000000902 -0.000001373 47 1 0.000000646 -0.000000774 -0.000003405 48 1 -0.000001122 0.000001623 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000110 Search for a local minimum. Step number 157 out of a maximum of 270 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 157 DE= 2.50D-11 DEPred=-1.57D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.38310444D-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: 0.31638 0.68362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003257 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 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 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.891388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634593 2.626971 2 9 0 -3.562402 -1.015009 1.752416 3 9 0 -6.953959 -0.905613 -1.479334 4 8 0 -0.769885 0.274433 -1.204628 5 7 0 -2.137354 1.986084 0.763356 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854325 2.696423 -0.350202 8 7 0 -3.725109 3.485997 0.631386 9 7 0 8.612480 0.930546 -1.744900 10 6 0 -1.497533 -0.216572 -0.102427 11 6 0 -0.873331 -1.583185 0.304558 12 6 0 -1.380415 0.793584 1.067055 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802348 -2.536697 -0.889504 15 6 0 0.488940 -1.406932 0.914056 16 6 0 -3.934270 -0.801764 0.468428 17 6 0 -3.417881 -0.209596 -1.772298 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972022 0.160021 20 6 0 -4.752571 -0.369357 -2.133837 21 6 0 -3.259358 2.458857 1.324988 22 6 0 2.411236 -1.234797 2.402463 23 6 0 -5.660625 -0.748168 -1.155033 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835252 3.584361 -0.383840 26 6 0 5.139125 -0.645819 1.221787 27 6 0 3.981916 -0.108082 -0.832032 28 6 0 6.341863 -0.258874 0.652614 29 6 0 5.179305 0.280025 -1.412984 30 6 0 6.366935 0.207628 -0.670676 31 6 0 7.604550 0.605893 -1.262795 32 1 0 -1.531692 -2.009324 1.068486 33 1 0 -0.329688 1.063317 1.196411 34 1 0 -1.763222 0.383640 2.000270 35 1 0 -0.133371 -2.135605 -1.652293 36 1 0 -1.793937 -2.674856 -1.328524 37 1 0 -0.424946 -3.511908 -0.571104 38 1 0 -0.984560 1.224260 -1.279138 39 1 0 -2.686334 0.080452 -2.518305 40 1 0 -5.988809 -1.266228 0.920300 41 1 0 -5.089208 -0.205156 -3.151716 42 1 0 -3.685209 2.035953 2.223803 43 1 0 3.094480 -1.210503 3.240059 44 1 0 -2.900076 4.327753 -1.166254 45 1 0 5.136994 -1.019411 2.240758 46 1 0 3.056250 -0.054380 -1.394962 47 1 0 7.263710 -0.320116 1.221979 48 1 0 5.202761 0.640880 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546379 4.266723 6.301646 0.000000 5 N 4.998362 3.466347 6.049071 2.944942 0.000000 6 N 2.562184 5.332403 8.686938 3.058257 4.819720 7 N 5.870427 4.594917 6.344751 2.787847 1.350814 8 N 7.094309 4.641361 5.845241 4.734811 2.188177 9 N 9.345412 12.815778 15.676608 9.420783 11.088933 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106480 6.373022 2.395639 3.814175 12 C 3.593833 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112564 6.391452 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232849 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254462 9.944075 4.298826 5.637184 19 C 6.553966 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140010 4.558639 21 C 5.883527 3.513157 5.730092 4.167510 1.340834 22 C 1.712618 6.012922 10.143155 5.040676 5.809512 23 C 7.505223 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622835 11.078320 5.079523 6.601720 25 C 7.016872 5.123138 6.190616 3.986861 2.087489 26 C 4.703081 8.725506 12.393798 6.453740 7.751401 27 C 4.966722 8.026121 10.984007 4.781711 6.661551 28 C 6.077430 9.993787 13.481185 7.369581 8.772071 29 C 6.285474 9.386923 12.191236 5.952840 7.821803 30 C 6.759674 10.293588 13.391768 7.157078 8.805810 31 C 8.184272 11.679882 14.638365 8.381194 10.045641 32 H 2.797566 2.362246 6.091842 3.311034 4.052557 33 H 3.242703 3.883172 7.410619 2.565366 2.075257 34 H 3.292175 2.292314 6.380719 3.357084 2.058581 35 H 4.400370 4.960447 6.932764 2.532555 5.180698 36 H 4.822500 3.921066 5.456994 3.124474 5.120377 37 H 3.893430 4.634317 7.088418 3.854441 5.911095 38 H 5.145696 4.566171 6.341149 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834334 40 H 6.972103 2.577397 2.611474 5.841756 5.043398 41 H 8.346442 5.199761 2.600923 4.762112 5.370546 42 H 5.779747 3.089605 5.748979 4.832826 2.128672 43 H 2.449532 6.823883 11.105708 6.074010 6.612436 44 H 7.958808 6.123922 6.627225 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959594 8.008237 46 H 4.892908 7.391573 10.046691 3.844952 5.982922 47 H 6.781244 10.861351 14.483854 8.413119 9.690660 48 H 7.109331 9.854719 12.292001 6.109323 8.119404 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705957 12.821590 0.000000 10 C 3.190639 2.945205 4.382875 10.306598 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381898 1.549781 13 C 4.631072 3.311405 4.125340 11.732353 1.531776 14 C 3.005325 5.364984 6.865019 10.069382 2.546714 15 C 1.297479 4.891499 6.463657 8.861476 2.529085 16 C 5.500764 4.151341 4.295950 12.857708 2.570216 17 C 5.440478 3.593329 4.419218 12.084298 2.544848 18 C 1.375787 5.981901 7.792360 6.859242 4.381875 19 C 6.831902 5.041408 4.743089 14.145609 3.860762 20 C 6.782831 4.580414 4.854471 13.433749 3.839953 21 C 6.063992 2.199276 1.324018 12.357204 3.507059 22 C 2.314894 6.420800 7.942125 7.768189 4.752867 23 C 7.360571 5.196237 4.986548 14.383586 4.326882 24 C 2.448881 6.707912 8.676416 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829869 4.039280 26 C 3.734636 7.908861 9.797710 4.832220 6.781079 27 C 2.827768 6.493005 8.628860 4.832619 5.528875 28 C 4.870019 8.770229 10.740970 3.509771 7.875786 29 C 4.211875 7.512685 9.682267 3.509991 6.822341 30 C 5.063325 8.595692 10.690763 2.592111 7.896374 31 C 6.457771 9.730029 11.842469 1.163507 9.212536 32 H 3.327924 4.925528 5.933017 10.929877 2.141533 33 H 2.997246 2.717272 4.209218 9.414420 2.165401 34 H 4.020379 3.298785 3.917583 11.044482 2.202767 35 H 2.764019 5.292034 7.051112 9.268213 2.818813 36 H 4.039418 5.459982 6.747353 11.021153 2.763029 37 H 3.252510 6.374582 7.829925 10.138454 3.497047 38 H 3.751709 1.945939 4.034373 9.612823 1.929712 39 H 5.198541 3.498030 4.753666 11.357113 2.708862 40 H 7.576369 5.866066 5.271759 15.004224 4.724331 41 H 7.518578 5.170310 5.458684 13.820464 4.711520 42 H 6.401239 3.227051 2.154068 12.969413 3.907831 43 H 3.358744 7.255668 8.681537 7.738360 5.765995 44 H 7.142057 2.102564 2.149591 12.017271 4.873372 45 H 4.093720 8.330609 10.071030 5.636205 7.081810 46 H 2.451901 5.724699 7.913733 5.653692 4.736443 47 H 5.836862 9.731897 11.644288 3.490803 8.861386 48 H 4.845706 7.640652 9.859630 3.491151 7.146760 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529709 3.905517 3.061286 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829218 4.486602 17 C 3.560170 3.635872 1.395881 3.610504 4.890129 18 C 3.665094 4.402292 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852871 5.828859 20 C 4.740005 4.792659 2.440234 4.674397 6.151394 21 C 4.803385 2.523904 3.401642 5.991364 5.400271 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074036 5.063089 2.795241 5.183841 6.521675 24 C 4.924325 5.525314 6.981927 5.317975 3.577938 25 C 5.570149 3.465557 4.006143 6.469602 6.135780 26 C 6.153828 6.678340 8.287731 6.582862 4.722099 27 C 5.200114 5.759698 6.970139 5.365692 4.115424 28 C 7.343975 7.804678 9.381881 7.655478 5.970184 29 C 6.561700 7.031662 8.235477 6.632354 5.500952 30 C 7.521938 7.961437 9.361831 7.679702 6.298334 31 C 8.895118 9.284020 10.655558 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861436 4.219294 3.075425 35 H 2.163787 4.186899 3.522894 1.090987 2.739412 36 H 2.169382 4.235549 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703417 3.785474 3.728870 39 H 3.744759 3.881854 2.131041 3.612737 4.906707 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623025 5.705318 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710859 6.238005 5.567083 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978520 45 H 6.339616 6.865942 8.569698 6.883058 4.849198 46 H 4.546122 5.144372 6.109926 4.615860 3.708375 47 H 8.285436 8.716951 10.374165 8.627449 6.868297 48 H 7.026928 7.458893 8.474977 6.967850 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438146 4.091327 6.838661 4.145974 4.710833 22 C 6.647817 7.242809 1.373359 8.010556 8.523329 23 C 2.370401 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709288 1.467750 9.231650 9.085136 25 C 4.601336 4.081836 7.278768 5.196788 4.729745 26 C 9.105953 9.076189 2.508231 10.472751 10.449033 27 C 8.052229 7.459987 2.478453 9.349482 8.834830 28 C 10.292112 10.056602 3.777495 11.648709 11.439536 29 C 9.368417 8.618611 3.758438 10.645430 9.979153 30 C 10.413033 9.855469 4.267171 11.730556 11.230190 31 C 11.752574 11.064294 5.695749 13.053183 12.426112 32 H 2.755114 3.855747 4.315420 3.988776 4.828915 33 H 4.123287 4.468835 3.610861 5.446873 5.718829 34 H 2.909497 4.161983 4.710943 4.189726 5.156942 35 H 4.552299 3.809451 4.074756 5.574064 4.968755 36 H 3.364303 2.985236 5.339776 4.150917 3.836322 37 H 4.554215 4.615820 4.323923 5.523069 5.571903 38 H 3.982405 2.867090 4.857858 5.029801 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149298 40 H 2.154308 3.869912 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346044 4.591599 7.107796 3.979087 5.090560 43 H 7.566527 8.278671 2.219612 8.921002 9.547905 44 H 5.482124 4.606837 7.994555 5.956910 5.141090 45 H 9.245343 9.484003 2.740934 10.617537 10.833428 46 H 7.273113 6.486975 2.665757 8.524222 7.850021 47 H 11.233636 11.093886 4.655401 12.600034 12.476175 48 H 9.695569 8.687905 4.628098 10.914053 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711857 8.834452 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229558 7.998855 0.000000 26 C 8.954562 3.030226 11.058678 1.403574 9.168596 27 C 7.979847 3.768087 9.669159 1.403586 7.765873 28 C 10.001080 4.411828 12.147704 2.425106 10.003206 29 C 9.135362 4.951215 10.891640 2.425923 8.729886 30 C 10.085446 5.212708 12.075196 2.799659 9.806368 31 C 11.320538 6.617610 13.334540 4.228263 10.891891 32 H 4.797423 4.233919 4.856196 5.688926 5.924343 33 H 3.247619 3.774726 6.101611 4.628437 3.889821 34 H 2.645932 4.495242 5.140689 5.978572 4.132535 35 H 6.304370 4.871091 5.720384 4.863590 6.451910 36 H 5.961845 5.803234 4.323598 6.375074 6.415182 37 H 6.875980 4.698007 5.949082 5.370857 7.496778 38 H 3.671568 5.579658 5.076560 5.535323 3.129968 39 H 4.555883 7.206182 3.375134 7.309501 4.105545 40 H 4.635723 8.529863 2.164046 9.964693 5.930760 41 H 5.521431 9.389662 2.146654 9.745891 5.205948 42 H 1.080770 6.920721 4.803137 8.245183 3.149570 43 H 7.583070 1.081193 9.807265 2.945891 8.443050 44 H 3.134987 8.478665 5.778039 8.577873 1.081206 45 H 9.134315 2.739032 11.322260 2.164496 9.572876 46 H 7.321297 4.028631 8.747732 2.148060 6.998042 47 H 10.884313 5.077075 13.148074 3.409861 10.945896 48 H 9.437153 5.892750 11.026527 3.411013 8.802635 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810467 6.134050 8.076503 7.512410 8.386172 33 H 5.729722 4.906800 6.823012 6.145852 7.004497 34 H 7.021981 6.424198 8.241444 7.736906 8.559461 35 H 6.187003 4.660393 7.124841 5.840981 6.979132 36 H 7.660838 6.339977 8.715109 7.573940 8.679938 37 H 6.510592 5.574454 7.607195 6.818735 7.744321 38 H 6.873961 5.161484 7.720610 6.237205 7.446357 39 H 8.703653 6.880742 9.574874 7.945429 9.240757 40 H 11.149292 10.189569 12.374647 11.513552 12.544635 41 H 11.132858 9.363528 12.047622 10.425975 11.728988 42 H 9.277112 8.527591 10.405625 9.741105 10.619152 43 H 2.927945 4.311008 4.259808 5.312154 5.292816 44 H 9.750278 8.194520 10.476587 9.039988 10.153744 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319198 3.301864 0.000000 34 H 9.922305 2.578392 1.778530 0.000000 35 H 8.218451 3.061681 4.287979 4.726968 0.000000 36 H 9.954858 2.501472 4.742707 4.520643 1.775697 37 H 9.050277 2.484131 4.905698 4.855744 1.774315 38 H 8.611356 4.033207 2.565756 3.473827 3.486038 39 H 10.380495 4.308762 4.507652 4.621859 3.489772 40 H 13.894248 4.521066 6.126065 4.663045 6.454471 41 H 12.859134 5.806983 6.570257 6.160506 5.525869 42 H 11.902104 4.726168 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590390 5.260764 5.933796 44 H 11.144897 6.857485 4.779710 5.184143 7.047403 45 H 4.583157 6.842918 5.942477 7.045521 6.646690 46 H 4.597876 5.562338 4.407838 5.911579 3.817250 47 H 2.673530 8.957460 7.718435 9.087712 8.140900 48 H 2.673378 8.041147 6.631976 8.262828 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131081 4.670173 2.395802 0.000000 40 H 4.963707 6.182551 6.006876 4.954179 0.000000 41 H 4.503583 6.272919 4.732644 2.501317 4.303076 42 H 6.195778 7.015668 4.496993 5.225832 4.232032 43 H 6.849300 5.675191 6.556659 8.260940 9.374995 44 H 7.091291 8.242619 3.648783 4.462432 6.722098 45 H 7.969824 6.712249 7.409261 9.222952 11.206606 46 H 5.513223 4.975135 4.239867 5.852978 9.414993 47 H 9.700044 8.515757 8.756405 10.637366 13.289673 48 H 7.821450 7.238489 6.321576 7.909401 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990825 0.000000 43 H 10.432558 7.585278 0.000000 44 H 5.411249 4.166686 9.274836 0.000000 45 H 11.589522 9.336317 2.281881 10.236914 0.000000 46 H 8.334111 7.931722 4.777185 7.398190 4.298749 47 H 13.104847 11.244267 4.716769 11.428425 2.459643 48 H 10.351436 10.132073 6.331953 8.992333 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053344477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510695705 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001690 -0.000001343 2 9 0.000000797 -0.000001173 0.000001038 3 9 -0.000000656 0.000000888 0.000002582 4 8 -0.000000557 0.000000754 0.000000542 5 7 0.000000293 -0.000000394 0.000002143 6 7 0.000000175 -0.000000173 -0.000001340 7 7 -0.000000199 0.000000162 0.000002763 8 7 0.000000106 -0.000000364 0.000004031 9 7 -0.000000892 0.000001107 -0.000003211 10 6 -0.000000050 0.000000034 0.000000609 11 6 0.000000118 -0.000000202 -0.000000629 12 6 0.000000495 -0.000000638 0.000001189 13 6 -0.000000213 0.000000263 0.000000996 14 6 -0.000000377 0.000000535 -0.000001243 15 6 0.000000456 -0.000000593 -0.000001079 16 6 0.000000244 -0.000000317 0.000001205 17 6 -0.000000737 0.000001100 0.000001518 18 6 0.000000485 -0.000000681 -0.000001879 19 6 0.000000077 -0.000000160 0.000001809 20 6 -0.000000935 0.000001328 0.000001935 21 6 0.000000748 -0.000001089 0.000003113 22 6 0.000001110 -0.000001536 -0.000001819 23 6 -0.000000515 0.000000694 0.000002090 24 6 0.000000283 -0.000000298 -0.000002094 25 6 -0.000000013 0.000000158 0.000003451 26 6 0.000000450 -0.000000774 -0.000002716 27 6 -0.000000429 0.000000502 -0.000001764 28 6 0.000000263 -0.000000486 -0.000002740 29 6 -0.000000840 0.000000912 -0.000002239 30 6 -0.000000450 0.000000406 -0.000002659 31 6 -0.000000065 0.000001001 -0.000003244 32 1 0.000000522 -0.000000708 -0.000000566 33 1 0.000000516 -0.000000793 0.000000866 34 1 0.000000918 -0.000001309 0.000001048 35 1 -0.000000727 0.000001042 -0.000001272 36 1 -0.000000558 0.000000828 -0.000000868 37 1 -0.000000231 0.000000356 -0.000002032 38 1 -0.000000553 0.000000792 0.000001247 39 1 -0.000001146 0.000001582 0.000001305 40 1 0.000000430 -0.000000645 0.000001919 41 1 -0.000001421 0.000001980 0.000002181 42 1 0.000000974 -0.000001430 0.000002969 43 1 0.000001481 -0.000002068 -0.000002146 44 1 -0.000000565 0.000000764 0.000004082 45 1 0.000001038 -0.000001401 -0.000002952 46 1 -0.000000591 0.000000891 -0.000001392 47 1 0.000000626 -0.000000739 -0.000003441 48 1 -0.000001062 0.000001582 -0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004082 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000047 Search for a local minimum. Step number 158 out of a maximum of 270 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 158 DE= -4.87D-11 DEPred=-3.89D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.26983155D-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: 0.72507 0.27493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 -0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 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2.10851 A73 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 -0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D4 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 -0.00000 0.00000 -0.00000 -2.85269 D6 -0.76816 -0.00000 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-0.00259 0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 -0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 -0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96712 -0.00000 -0.00000 -0.00000 -0.00001 -2.96713 D90 0.17655 -0.00000 -0.00000 -0.00000 -0.00001 0.17655 D91 0.18917 -0.00000 -0.00001 -0.00000 -0.00001 0.18916 D92 -2.95035 -0.00000 -0.00001 -0.00000 -0.00001 -2.95035 D93 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D94 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 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 0.000010 0.000004 NO Predicted change in Energy=-4.775432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634581 2.626972 2 9 0 -3.562404 -1.015016 1.752413 3 9 0 -6.953955 -0.905619 -1.479343 4 8 0 -0.769885 0.274442 -1.204622 5 7 0 -2.137362 1.986084 0.763364 6 7 0 1.555961 -1.068993 0.257762 7 7 0 -1.854333 2.696427 -0.350192 8 7 0 -3.725122 3.485991 0.631392 9 7 0 8.612487 0.930524 -1.744908 10 6 0 -1.497534 -0.216568 -0.102424 11 6 0 -0.873330 -1.583180 0.304558 12 6 0 -1.380421 0.793586 1.067061 13 6 0 -2.971690 -0.418607 -0.466270 14 6 0 -0.802344 -2.536690 -0.889505 15 6 0 0.488941 -1.406926 0.914056 16 6 0 -3.934270 -0.801768 0.468424 17 6 0 -3.417879 -0.209591 -1.772299 18 6 0 2.655416 -0.964858 1.078217 19 6 0 -5.274555 -0.972028 0.160014 20 6 0 -4.752568 -0.369355 -2.133840 21 6 0 -3.259370 2.458852 1.324993 22 6 0 2.411237 -1.234787 2.402464 23 6 0 -5.660623 -0.748171 -1.155039 24 6 0 3.942459 -0.572230 0.492000 25 6 0 -2.835263 3.584362 -0.383830 26 6 0 5.139127 -0.645810 1.221789 27 6 0 3.981921 -0.108095 -0.832038 28 6 0 6.341865 -0.258871 0.652614 29 6 0 5.179311 0.280006 -1.412992 30 6 0 6.366940 0.207617 -0.670681 31 6 0 7.604556 0.605877 -1.262801 32 1 0 -1.531690 -2.009323 1.068486 33 1 0 -0.329695 1.063322 1.196420 34 1 0 -1.763228 0.383639 2.000274 35 1 0 -0.133369 -2.135595 -1.652294 36 1 0 -1.793934 -2.674851 -1.328525 37 1 0 -0.424939 -3.511901 -0.571108 38 1 0 -0.984561 1.224268 -1.279131 39 1 0 -2.686332 0.080461 -2.518303 40 1 0 -5.988808 -1.266239 0.920291 41 1 0 -5.089204 -0.205150 -3.151719 42 1 0 -3.685222 2.035944 2.223805 43 1 0 3.094481 -1.210491 3.240060 44 1 0 -2.900087 4.327756 -1.166243 45 1 0 5.136994 -1.019391 2.240765 46 1 0 3.056256 -0.054399 -1.394970 47 1 0 7.263711 -0.320106 1.221982 48 1 0 5.202769 0.640850 -2.436321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770172 4.686025 0.000000 4 O 4.546375 4.266723 6.301646 0.000000 5 N 4.998357 3.466348 6.049070 2.944942 0.000000 6 N 2.562184 5.332406 8.686939 3.058259 4.819727 7 N 5.870421 4.594918 6.344752 2.787847 1.350814 8 N 7.094304 4.641361 5.845238 4.734810 2.188177 9 N 9.345413 12.815786 15.676609 9.420789 11.088954 10 C 3.816016 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106480 6.373022 2.395639 3.814175 12 C 3.593828 2.915785 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952708 4.112561 6.391449 2.828925 4.996973 15 C 1.749286 4.155699 7.834308 2.983360 4.293332 16 C 5.234481 1.353656 3.594869 3.737733 3.329863 17 C 6.232847 3.618451 3.615814 2.751076 3.590306 18 C 2.536819 6.254466 9.944075 4.298826 5.637190 19 C 6.553967 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140010 4.558638 21 C 5.883523 3.513157 5.730090 4.167509 1.340834 22 C 1.712618 6.012925 10.143156 5.040673 5.809512 23 C 7.505223 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622839 11.078321 5.079524 6.601730 25 C 7.016866 5.123138 6.190614 3.986861 2.087489 26 C 4.703081 8.725510 12.393799 6.453739 7.751407 27 C 4.966723 8.026128 10.984008 4.781716 6.661570 28 C 6.077430 9.993792 13.481186 7.369582 8.772080 29 C 6.285474 9.386930 12.191237 5.952847 7.821825 30 C 6.759675 10.293595 13.391769 7.157082 8.805827 31 C 8.184273 11.679889 14.638366 8.381199 10.045660 32 H 2.797567 2.362246 6.091844 3.311034 4.052557 33 H 3.242696 3.883172 7.410618 2.565366 2.075257 34 H 3.292172 2.292315 6.380719 3.357084 2.058581 35 H 4.400373 4.960444 6.932759 2.532556 5.180698 36 H 4.822502 3.921061 5.456991 3.124477 5.120377 37 H 3.893434 4.634314 7.088417 3.854441 5.911095 38 H 5.145691 4.566172 6.341149 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331556 3.834332 40 H 6.972105 2.577397 2.611474 5.841756 5.043399 41 H 8.346441 5.199761 2.600923 4.762112 5.370545 42 H 5.779743 3.089604 5.748975 4.832825 2.128672 43 H 2.449532 6.823886 11.105709 6.074006 6.612435 44 H 7.958802 6.123923 6.627224 4.579148 3.128667 45 H 4.435731 8.713096 12.650818 6.959591 8.008237 46 H 4.892908 7.391581 10.046692 3.844961 5.982947 47 H 6.781244 10.861355 14.483854 8.413119 9.690667 48 H 7.109332 9.854727 12.292003 6.109332 8.119432 6 7 8 9 10 6 N 0.000000 7 N 5.116454 0.000000 8 N 6.984077 2.255388 0.000000 9 N 7.602850 10.705978 12.821615 0.000000 10 C 3.190642 2.945206 4.382874 10.306605 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570224 2.419505 3.596732 10.381913 1.549781 13 C 4.631074 3.311405 4.125338 11.732358 1.531776 14 C 3.005322 5.364984 6.865017 10.069376 2.546714 15 C 1.297479 4.891499 6.463658 8.861476 2.529085 16 C 5.500766 4.151342 4.295949 12.857714 2.570216 17 C 5.440478 3.593328 4.419215 12.084301 2.544848 18 C 1.375787 5.981905 7.792367 6.859243 4.381877 19 C 6.831904 5.041409 4.743087 14.145613 3.860762 20 C 6.782831 4.580414 4.854467 13.433750 3.839953 21 C 6.063999 2.199277 1.324018 12.357227 3.507058 22 C 2.314893 6.420799 7.942125 7.768190 4.752866 23 C 7.360572 5.196237 4.986545 14.383589 4.326882 24 C 2.448881 6.707921 8.676428 5.391770 5.483919 25 C 6.430257 1.323550 1.353589 11.829893 4.039279 26 C 3.734636 7.908865 9.797717 4.832220 6.781081 27 C 2.827768 6.493025 8.628882 4.832619 5.528881 28 C 4.870019 8.770238 10.740981 3.509772 7.875789 29 C 4.211874 7.512708 9.682292 3.509991 6.822349 30 C 5.063325 8.595709 10.690783 2.592111 7.896379 31 C 6.457771 9.730048 11.842493 1.163507 9.212543 32 H 3.327924 4.925528 5.933015 10.929877 2.141534 33 H 2.997256 2.717272 4.209218 9.414439 2.165401 34 H 4.020386 3.298785 3.917583 11.044498 2.202767 35 H 2.764017 5.292034 7.051110 9.268207 2.818813 36 H 4.039416 5.459983 6.747351 11.021148 2.763029 37 H 3.252505 6.374583 7.829924 10.138443 3.497047 38 H 3.751712 1.945940 4.034373 9.612834 1.929712 39 H 5.198541 3.498029 4.753662 11.357115 2.708862 40 H 7.576371 5.866067 5.271758 15.004229 4.724331 41 H 7.518577 5.170309 5.458679 13.820464 4.711520 42 H 6.401247 3.227051 2.154068 12.969437 3.907830 43 H 3.358744 7.255665 8.681537 7.738362 5.765994 44 H 7.142063 2.102564 2.149592 12.017296 4.873371 45 H 4.093721 8.330607 10.071030 5.636205 7.081809 46 H 2.451899 5.724726 7.913760 5.653692 4.736452 47 H 5.836863 9.731903 11.644296 3.490803 8.861388 48 H 4.845706 7.640682 9.859662 3.491152 7.146769 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891397 3.854613 2.489301 0.000000 16 C 3.163355 3.070125 1.395359 3.829216 4.486603 17 C 3.560171 3.635872 1.395881 3.610504 4.890129 18 C 3.665094 4.402298 5.860729 4.277697 2.217202 19 C 4.445805 4.370859 2.449836 4.852868 5.828860 20 C 4.740005 4.792658 2.440234 4.674396 6.151394 21 C 4.803384 2.523903 3.401640 5.991362 5.400272 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074036 5.063089 2.795241 5.183839 6.521676 24 C 4.924325 5.525323 6.981930 5.317972 3.577938 25 C 5.570149 3.465556 4.006142 6.469602 6.135780 26 C 6.153828 6.678346 8.287732 6.582861 4.722099 27 C 5.200114 5.759714 6.970144 5.365684 4.115424 28 C 7.343975 7.804686 9.381883 7.655477 5.970184 29 C 6.561700 7.031679 8.235482 6.632346 5.500951 30 C 7.521938 7.961451 9.361835 7.679697 6.298334 31 C 8.895118 9.284035 10.655562 8.982820 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187430 2.617636 34 H 2.745132 1.088800 2.861437 4.219294 3.075428 35 H 2.163787 4.186900 3.522891 1.090987 2.739413 36 H 2.169382 4.235549 2.687234 1.093196 3.442139 37 H 2.165134 4.704653 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703417 3.785475 3.728869 39 H 3.744760 3.881853 2.131041 3.612737 4.906706 40 H 5.162141 5.049917 3.426957 5.638158 6.479280 41 H 5.623026 5.705318 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710857 6.238002 5.567085 43 H 4.949706 5.363114 7.152789 5.830725 3.498245 44 H 6.419515 4.448302 4.798235 7.183156 6.978520 45 H 6.339617 6.865942 8.569698 6.883061 4.849199 46 H 4.546120 5.144393 6.109931 4.615848 3.708374 47 H 8.285437 8.716956 10.374167 8.627449 6.868297 48 H 7.026927 7.458914 8.474983 6.967839 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091324 6.838667 4.145972 4.710830 22 C 6.647818 7.242808 1.373360 8.010557 8.523329 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880109 7.709289 1.467750 9.231652 9.085136 25 C 4.601335 4.081834 7.278773 5.196788 4.729743 26 C 9.105955 9.076188 2.508231 10.472753 10.449033 27 C 8.052233 7.459989 2.478453 9.349486 8.834831 28 C 10.292115 10.056602 3.777495 11.648711 11.439536 29 C 9.368422 8.618613 3.758438 10.645434 9.979154 30 C 10.413037 9.855471 4.267172 11.730559 11.230191 31 C 11.752579 11.064296 5.695750 13.053187 12.426114 32 H 2.755115 3.855749 4.315420 3.988777 4.828917 33 H 4.123288 4.468834 3.610868 5.446873 5.718829 34 H 2.909498 4.161982 4.710949 4.189726 5.156942 35 H 4.552295 3.809449 4.074756 5.574060 4.968751 36 H 3.364299 2.985237 5.339775 4.150913 3.836321 37 H 4.554213 4.615820 4.323920 5.523067 5.571902 38 H 3.982405 2.867090 4.857859 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346041 4.591595 7.107803 3.979084 5.090556 43 H 7.566529 8.278670 2.219612 8.921004 9.547905 44 H 5.482124 4.606836 7.994559 5.956910 5.141088 45 H 9.245344 9.484003 2.740934 10.617538 10.833427 46 H 7.273119 6.486978 2.665757 8.524226 7.850023 47 H 11.233639 11.093886 4.655402 12.600036 12.476175 48 H 9.695575 8.687908 4.628098 10.914058 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711854 8.834453 0.000000 24 C 7.857969 2.536434 9.744890 0.000000 25 C 2.089669 7.649405 5.229557 7.998866 0.000000 26 C 8.954570 3.030226 11.058679 1.403574 9.168602 27 C 7.979868 3.768088 9.669161 1.403586 7.765895 28 C 10.001091 4.411828 12.147705 2.425106 10.003216 29 C 9.135385 4.951216 10.891642 2.425923 8.729911 30 C 10.085465 5.212709 12.075198 2.799660 9.806387 31 C 11.320560 6.617611 13.334543 4.228264 10.891913 32 H 4.797422 4.233920 4.856198 5.688926 5.924342 33 H 3.247619 3.774726 6.101611 4.628448 3.889821 34 H 2.645931 4.495244 5.140689 5.978582 4.132535 35 H 6.304368 4.871092 5.720380 4.863587 6.451910 36 H 5.961842 5.803234 4.323596 6.375071 6.415182 37 H 6.875978 4.698007 5.949081 5.370850 7.496778 38 H 3.671568 5.579654 5.076561 5.535327 3.129968 39 H 4.555880 7.206181 3.375134 7.309501 4.105542 40 H 4.635722 8.529865 2.164046 9.964696 5.930760 41 H 5.521427 9.389661 2.146654 9.745890 5.205945 42 H 1.080770 6.920724 4.803133 8.245195 3.149570 43 H 7.583071 1.081193 9.807266 2.945892 8.443048 44 H 3.134987 8.478663 5.778038 8.577883 1.081206 45 H 9.134316 2.739031 11.322260 2.164496 9.572874 46 H 7.321322 4.028632 8.747735 2.148060 6.998070 47 H 10.884321 5.077075 13.148075 3.409862 10.945902 48 H 9.437182 5.892751 11.026529 3.411013 8.802666 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134049 8.076503 7.512409 8.386171 33 H 5.729728 4.906820 6.823022 6.145873 7.004513 34 H 7.021987 6.424214 8.241453 7.736923 8.559475 35 H 6.187004 4.660384 7.124841 5.840973 6.979128 36 H 7.660838 6.339971 8.715108 7.573933 8.679933 37 H 6.510590 5.574440 7.607190 6.818720 7.744311 38 H 6.873961 5.161495 7.720613 6.237217 7.446365 39 H 8.703652 6.880744 9.574873 7.945430 9.240757 40 H 11.149295 10.189573 12.374650 11.513556 12.544639 41 H 11.132857 9.363527 12.047621 10.425975 11.728988 42 H 9.277121 8.527612 10.405638 9.741127 10.619171 43 H 2.927944 4.311010 4.259808 5.312155 5.292817 44 H 9.750283 8.194541 10.476596 9.040014 10.153764 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319216 3.301863 0.000000 34 H 9.922320 2.578391 1.778530 0.000000 35 H 8.218446 3.061681 4.287981 4.726968 0.000000 36 H 9.954853 2.501472 4.742708 4.520642 1.775697 37 H 9.050266 2.484131 4.905699 4.855744 1.774315 38 H 8.611365 4.033207 2.565756 3.473827 3.486038 39 H 10.380497 4.308764 4.507651 4.621859 3.489770 40 H 13.894253 4.521067 6.126065 4.663045 6.454467 41 H 12.859134 5.806985 6.570256 6.160505 5.525866 42 H 11.902126 4.726166 3.641577 2.544433 6.711300 43 H 6.626894 5.172554 4.590388 5.260765 5.933798 44 H 11.144920 6.857485 4.779710 5.184143 7.047403 45 H 4.583157 6.842919 5.942477 7.045523 6.646694 46 H 4.597876 5.562336 4.407864 5.911598 3.817237 47 H 2.673531 8.957460 7.718441 9.087719 8.140901 48 H 2.673379 8.041146 6.632002 8.262848 6.066112 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131084 4.670174 2.395802 0.000000 40 H 4.963702 6.182549 6.006877 4.954179 0.000000 41 H 4.503583 6.272920 4.732644 2.501317 4.303077 42 H 6.195773 7.015666 4.496993 5.225829 4.232029 43 H 6.849300 5.675192 6.556654 8.260938 9.374997 44 H 7.091292 8.242619 3.648784 4.462429 6.722098 45 H 7.969827 6.712252 7.409258 9.222951 11.206608 46 H 5.513213 4.975116 4.239884 5.852980 9.414998 47 H 9.700044 8.515754 8.756407 10.637365 13.289675 48 H 7.821441 7.238471 6.321592 7.909404 11.838718 41 42 43 44 45 41 H 0.000000 42 H 5.990821 0.000000 43 H 10.432557 7.585281 0.000000 44 H 5.411247 4.166686 9.274833 0.000000 45 H 11.589521 9.336319 2.281879 10.236911 0.000000 46 H 8.334111 7.931746 4.777187 7.398218 4.298749 47 H 13.104846 11.244277 4.716769 11.428431 2.459643 48 H 10.351436 10.132100 6.331954 8.992366 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3050586589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2507937789 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001214 -0.000001684 -0.000001412 2 9 0.000000805 -0.000001158 0.000001005 3 9 -0.000000636 0.000000897 0.000002587 4 8 -0.000000528 0.000000707 0.000000486 5 7 0.000000314 -0.000000691 0.000002470 6 7 0.000000205 -0.000000129 -0.000001398 7 7 -0.000000081 0.000000253 0.000002425 8 7 0.000000435 -0.000000498 0.000003928 9 7 -0.000000772 0.000001160 -0.000003264 10 6 0.000000022 -0.000000001 0.000000595 11 6 0.000000125 -0.000000156 -0.000000613 12 6 0.000000525 -0.000000754 0.000001148 13 6 -0.000000178 0.000000286 0.000001135 14 6 -0.000000363 0.000000532 -0.000001254 15 6 0.000000384 -0.000000631 -0.000001001 16 6 0.000000131 -0.000000349 0.000001306 17 6 -0.000000820 0.000001101 0.000001383 18 6 0.000000444 -0.000000717 -0.000001754 19 6 0.000000135 -0.000000136 0.000001792 20 6 -0.000000986 0.000001316 0.000001928 21 6 0.000000518 -0.000000724 0.000002960 22 6 0.000001103 -0.000001551 -0.000001830 23 6 -0.000000500 0.000000703 0.000002098 24 6 0.000000279 -0.000000300 -0.000002115 25 6 -0.000000419 0.000000307 0.000003691 26 6 0.000000599 -0.000000768 -0.000002717 27 6 -0.000000344 0.000000566 -0.000001869 28 6 0.000000299 -0.000000388 -0.000003027 29 6 -0.000000567 0.000000920 -0.000002091 30 6 -0.000000303 0.000000467 -0.000002729 31 6 -0.000000664 0.000000796 -0.000002962 32 1 0.000000499 -0.000000708 -0.000000555 33 1 0.000000569 -0.000000769 0.000000861 34 1 0.000000896 -0.000001319 0.000001062 35 1 -0.000000720 0.000001047 -0.000001275 36 1 -0.000000580 0.000000827 -0.000000879 37 1 -0.000000229 0.000000348 -0.000002021 38 1 -0.000000585 0.000000824 0.000001284 39 1 -0.000001098 0.000001585 0.000001277 40 1 0.000000437 -0.000000631 0.000001910 41 1 -0.000001406 0.000001972 0.000002188 42 1 0.000001020 -0.000001456 0.000002974 43 1 0.000001477 -0.000002067 -0.000002162 44 1 -0.000000515 0.000000679 0.000004117 45 1 0.000001023 -0.000001435 -0.000002942 46 1 -0.000000625 0.000000903 -0.000001385 47 1 0.000000556 -0.000000762 -0.000003464 48 1 -0.000001094 0.000001583 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004117 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000030 Search for a local minimum. Step number 159 out of a maximum of 270 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 159 DE= 3.37D-11 DEPred=-4.78D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.40529570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -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 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.319820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634625 2.626965 2 9 0 -3.562397 -1.014992 1.752425 3 9 0 -6.953971 -0.905599 -1.479306 4 8 0 -0.769888 0.274407 -1.204648 5 7 0 -2.137333 1.986083 0.763334 6 7 0 1.555953 -1.069001 0.257762 7 7 0 -1.854310 2.696410 -0.350233 8 7 0 -3.725070 3.486015 0.631374 9 7 0 8.612465 0.930601 -1.744876 10 6 0 -1.497532 -0.216585 -0.102438 11 6 0 -0.873336 -1.583197 0.304555 12 6 0 -1.380400 0.793580 1.067036 13 6 0 -2.971693 -0.418615 -0.466270 14 6 0 -0.802355 -2.536717 -0.889501 15 6 0 0.488935 -1.406947 0.914053 16 6 0 -3.934270 -0.801754 0.468437 17 6 0 -3.417890 -0.209611 -1.772298 18 6 0 2.655408 -0.964875 1.078216 19 6 0 -5.274559 -0.972005 0.160039 20 6 0 -4.752583 -0.369366 -2.133827 21 6 0 -3.259323 2.458875 1.324977 22 6 0 2.411234 -1.234825 2.402460 23 6 0 -5.660634 -0.748160 -1.155014 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835227 3.584361 -0.383865 26 6 0 5.139121 -0.645843 1.221783 27 6 0 3.981903 -0.108045 -0.832016 28 6 0 6.341857 -0.258884 0.652616 29 6 0 5.179291 0.280075 -1.412963 30 6 0 6.366924 0.207655 -0.670662 31 6 0 7.604537 0.605935 -1.262775 32 1 0 -1.531699 -2.009329 1.068486 33 1 0 -0.329670 1.063307 1.196385 34 1 0 -1.763205 0.383644 2.000255 35 1 0 -0.133373 -2.135634 -1.652290 36 1 0 -1.793944 -2.674871 -1.328524 37 1 0 -0.424961 -3.511929 -0.571094 38 1 0 -0.984557 1.224235 -1.279163 39 1 0 -2.686344 0.080424 -2.518311 40 1 0 -5.988809 -1.266199 0.920325 41 1 0 -5.089225 -0.205171 -3.151706 42 1 0 -3.685168 2.035984 2.223801 43 1 0 3.094479 -1.210536 3.240055 44 1 0 -2.900051 4.327748 -1.166284 45 1 0 5.136994 -1.019464 2.240744 46 1 0 3.056235 -0.054326 -1.394940 47 1 0 7.263707 -0.320144 1.221974 48 1 0 5.202743 0.640959 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770168 4.686024 0.000000 4 O 4.546395 4.266724 6.301645 0.000000 5 N 4.998377 3.466346 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686939 3.058256 4.819699 7 N 5.870447 4.594914 6.344748 2.787848 1.350815 8 N 7.094322 4.641366 5.845259 4.734818 2.188177 9 N 9.345411 12.815760 15.676609 9.420774 11.088882 10 C 3.816028 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593848 2.915785 6.358912 2.408903 1.444730 13 C 4.998080 2.372173 4.137866 2.423515 2.826775 14 C 3.952697 4.112573 6.391463 2.828921 4.996974 15 C 1.749285 4.155694 7.834308 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329863 17 C 6.232852 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254452 9.944074 4.298831 5.637169 19 C 6.553962 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558642 21 C 5.883538 3.513163 5.730106 4.167516 1.340834 22 C 1.712618 6.012914 10.143153 5.040689 5.809512 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622822 11.078320 5.079523 6.601692 25 C 7.016890 5.123139 6.190621 3.986866 2.087490 26 C 4.703081 8.725496 12.393798 6.453745 7.751386 27 C 4.966722 8.026104 10.984007 4.781699 6.661499 28 C 6.077429 9.993774 13.481186 7.369583 8.772046 29 C 6.285473 9.386905 12.191237 5.952828 7.821746 30 C 6.759673 10.293572 13.391769 7.157072 8.805767 31 C 8.184271 11.679865 14.638366 8.381186 10.045593 32 H 2.797563 2.362248 6.091839 3.311034 4.052558 33 H 3.242723 3.883172 7.410619 2.565369 2.075257 34 H 3.292185 2.292312 6.380717 3.357084 2.058581 35 H 4.400361 4.960457 6.932782 2.532555 5.180699 36 H 4.822494 3.921080 5.457008 3.124465 5.120379 37 H 3.893415 4.634322 7.088425 3.854440 5.911095 38 H 5.145714 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834338 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370550 42 H 5.779753 3.089615 5.748999 4.832832 2.128672 43 H 2.449533 6.823875 11.105705 6.074024 6.612440 44 H 7.958827 6.123922 6.627229 4.579152 3.128668 45 H 4.435731 8.713086 12.650817 6.959604 8.008238 46 H 4.892907 7.391554 10.046691 3.844931 5.982855 47 H 6.781244 10.861341 14.483855 8.413123 9.690644 48 H 7.109330 9.854699 12.292003 6.109304 8.119335 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984050 2.255387 0.000000 9 N 7.602850 10.705909 12.821524 0.000000 10 C 3.190631 2.945205 4.382882 10.306584 0.000000 11 C 2.483552 4.439155 5.825471 10.024957 1.556565 12 C 3.570196 2.419505 3.596733 10.381858 1.549781 13 C 4.631069 3.311404 4.125353 11.732345 1.531777 14 C 3.005332 5.364983 6.865029 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151339 4.295961 12.857697 2.570217 17 C 5.440478 3.593329 4.419237 12.084298 2.544849 18 C 1.375787 5.981893 7.792342 6.859242 4.381871 19 C 6.831899 5.041404 4.743102 14.145601 3.860762 20 C 6.782832 4.580412 4.854491 13.433752 3.839953 21 C 6.063970 2.199276 1.324018 12.357142 3.507065 22 C 2.314894 6.420809 7.942122 7.768187 4.752871 23 C 7.360571 5.196233 4.986565 14.383585 4.326882 24 C 2.448881 6.707890 8.676384 5.391769 5.483908 25 C 6.430235 1.323550 1.353589 11.829811 4.039284 26 C 3.734634 7.908854 9.797689 4.832220 6.781076 27 C 2.827770 6.492955 8.628801 4.832618 5.528858 28 C 4.870018 8.770212 10.740938 3.509772 7.875780 29 C 4.211877 7.512630 9.682200 3.509991 6.822324 30 C 5.063325 8.595653 10.690710 2.592111 7.896361 31 C 6.457771 9.729985 11.842409 1.163507 9.212523 32 H 3.327925 4.925528 5.933022 10.929879 2.141533 33 H 2.997219 2.717275 4.209215 9.414372 2.165402 34 H 4.020357 3.298786 3.917583 11.044441 2.202765 35 H 2.764023 5.292034 7.051124 9.268227 2.818816 36 H 4.039423 5.459978 6.747368 11.021167 2.763027 37 H 3.252525 6.374582 7.829934 10.138486 3.497047 38 H 3.751701 1.945939 4.034379 9.612801 1.929711 39 H 5.198543 3.498032 4.753685 11.357116 2.708861 40 H 7.576366 5.866062 5.271769 15.004214 4.724331 41 H 7.518582 5.170310 5.458706 13.820472 4.711520 42 H 6.401217 3.227051 2.154067 12.969350 3.907838 43 H 3.358744 7.255681 8.681535 7.738357 5.766000 44 H 7.142043 2.102564 2.149592 12.017213 4.873375 45 H 4.093717 8.330619 10.071027 5.636206 7.081811 46 H 2.451905 5.724632 7.913663 5.653691 4.736421 47 H 5.836861 9.731889 11.644264 3.490804 8.861383 48 H 4.845709 7.640580 9.859548 3.491150 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560170 3.635873 1.395881 3.610509 4.890131 18 C 3.665093 4.402276 5.860726 4.277701 2.217201 19 C 4.445807 4.370859 2.449835 4.852882 5.828857 20 C 4.740006 4.792660 2.440234 4.674405 6.151396 21 C 4.803388 2.523904 3.401653 5.991372 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074037 5.063090 2.795241 5.183851 6.521675 24 C 4.924325 5.525290 6.981923 5.317983 3.577938 25 C 5.570152 3.465558 4.006149 6.469608 6.135780 26 C 6.153827 6.678326 8.287730 6.582862 4.722098 27 C 5.200116 5.759654 6.970130 5.365713 4.115425 28 C 7.343974 7.804657 9.381878 7.655482 5.970183 29 C 6.561702 7.031616 8.235468 6.632376 5.500953 30 C 7.521938 7.961402 9.361824 7.679715 6.298334 31 C 8.895119 9.283982 10.655550 8.982841 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187425 2.617628 34 H 2.745128 1.088800 2.861435 4.219293 3.075416 35 H 2.163787 4.186897 3.522905 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225245 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881854 2.131041 3.612737 4.906710 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623026 5.705320 3.426524 5.378748 7.006464 42 H 4.968739 2.862451 3.710874 6.238017 5.567077 43 H 4.949706 5.363117 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798241 7.183162 6.978521 45 H 6.339612 6.865940 8.569699 6.883048 4.849195 46 H 4.546125 5.144317 6.109914 4.615891 3.708377 47 H 8.285435 8.716936 10.374164 8.627449 6.868296 48 H 7.026932 7.458839 8.474965 6.967880 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751356 0.000000 19 C 1.385809 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438156 4.091341 6.838640 4.145985 4.710849 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709290 1.467750 9.231645 9.085138 25 C 4.601339 4.081846 7.278757 5.196791 4.729755 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052217 7.459985 2.478454 9.349475 8.834832 28 C 10.292105 10.056604 3.777494 11.648703 11.439540 29 C 9.368405 8.618609 3.758438 10.645422 9.979155 30 C 10.413023 9.855470 4.267171 11.730549 11.230193 31 C 11.752563 11.064295 5.695749 13.053175 12.426116 32 H 2.755112 3.855743 4.315420 3.988774 4.828911 33 H 4.123288 4.468837 3.610842 5.446873 5.718831 34 H 2.909495 4.161981 4.710923 4.189724 5.156941 35 H 4.552311 3.809464 4.074756 5.574079 4.968771 36 H 3.364317 2.985237 5.339778 4.150933 3.836328 37 H 4.554220 4.615822 4.323931 5.523076 5.571907 38 H 3.982404 2.867090 4.857859 5.029800 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346059 4.591616 7.107772 3.979105 5.090580 43 H 7.566523 8.278676 2.219612 8.920997 9.547908 44 H 5.482127 4.606847 7.994546 5.956912 5.141098 45 H 9.245339 9.484007 2.740933 10.617533 10.833431 46 H 7.273100 6.486972 2.665758 8.524213 7.850022 47 H 11.233631 11.093890 4.655401 12.600029 12.476180 48 H 9.695556 8.687903 4.628098 10.914044 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711871 8.834451 0.000000 24 C 7.857924 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229564 7.998830 0.000000 26 C 8.954540 3.030226 11.058678 1.403574 9.168585 27 C 7.979790 3.768086 9.669157 1.403586 7.765820 28 C 10.001047 4.411827 12.147704 2.425106 10.003184 29 C 9.135299 4.951214 10.891638 2.425923 8.729825 30 C 10.085395 5.212707 12.075195 2.799659 9.806323 31 C 11.320481 6.617609 13.334540 4.228263 10.891839 32 H 4.797428 4.233918 4.856193 5.688927 5.924346 33 H 3.247616 3.774729 6.101612 4.628406 3.889822 34 H 2.645931 4.495236 5.140687 5.978545 4.132535 35 H 6.304379 4.871086 5.720401 4.863595 6.451919 36 H 5.961858 5.803232 4.323611 6.375080 6.415188 37 H 6.875986 4.698003 5.949089 5.370874 7.496783 38 H 3.671572 5.579671 5.076559 5.535316 3.129973 39 H 4.555897 7.206190 3.375134 7.309505 4.105557 40 H 4.635732 8.529855 2.164046 9.964686 5.930761 41 H 5.521447 9.389666 2.146654 9.745897 5.205959 42 H 1.080770 6.920709 4.803157 8.245146 3.149570 43 H 7.583066 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478673 5.778043 8.577850 1.081206 45 H 9.134309 2.739033 11.322259 2.164496 9.572882 46 H 7.321229 4.028630 8.747730 2.148060 6.997973 47 H 10.884287 5.077075 13.148075 3.409861 10.945882 48 H 9.437077 5.892748 11.026525 3.411013 8.802555 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729705 4.906744 6.822987 6.145795 7.004454 34 H 7.021963 6.424156 8.241420 7.736862 8.559425 35 H 6.187000 4.660414 7.124842 5.841003 6.979144 36 H 7.660837 6.339994 8.715112 7.573958 8.679949 37 H 6.510597 5.574491 7.607206 6.818773 7.744347 38 H 6.873963 5.161457 7.720606 6.237176 7.446340 39 H 8.703659 6.880744 9.574880 7.945431 9.240761 40 H 11.149285 10.189560 12.374639 11.513542 12.544625 41 H 11.132864 9.363534 12.047630 10.425982 11.728996 42 H 9.277085 8.527535 10.405588 9.741041 10.619098 43 H 2.927945 4.311005 4.259806 5.312150 5.292813 44 H 9.750270 8.194467 10.476567 9.039927 10.153700 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319152 3.301866 0.000000 34 H 9.922266 2.578393 1.778530 0.000000 35 H 8.218465 3.061681 4.287972 4.726965 0.000000 36 H 9.954871 2.501474 4.742704 4.520645 1.775697 37 H 9.050307 2.484129 4.905695 4.855741 1.774315 38 H 8.611336 4.033207 2.565759 3.473826 3.486038 39 H 10.380499 4.308757 4.507653 4.621857 3.489781 40 H 13.894239 4.521065 6.126064 4.663043 6.454487 41 H 12.859142 5.806978 6.570259 6.160505 5.525885 42 H 11.902045 4.726176 3.641572 2.544433 6.711313 43 H 6.626889 5.172553 4.590396 5.260760 5.933790 44 H 11.144845 6.857487 4.779712 5.184144 7.047412 45 H 4.583158 6.842915 5.942477 7.045515 6.646676 46 H 4.597876 5.562341 4.407768 5.911528 3.817286 47 H 2.673531 8.957459 7.718417 9.087694 8.140896 48 H 2.673378 8.041151 6.631909 8.262776 6.066155 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131074 4.670172 2.395802 0.000000 40 H 4.963725 6.182559 6.006875 4.954178 0.000000 41 H 4.503586 6.272923 4.732644 2.501318 4.303077 42 H 6.195796 7.015676 4.496998 5.225848 4.232048 43 H 6.849297 5.675185 6.556674 8.260948 9.374986 44 H 7.091295 8.242624 3.648787 4.462444 6.722098 45 H 7.969814 6.712239 7.409273 9.222959 11.206600 46 H 5.513248 4.975185 4.239826 5.852976 9.414983 47 H 9.700043 8.515762 8.756407 10.637373 13.289666 48 H 7.821476 7.238538 6.321536 7.909401 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990845 0.000000 43 H 10.432563 7.585266 0.000000 44 H 5.411260 4.166685 9.274847 0.000000 45 H 11.589527 9.336304 2.281885 10.236924 0.000000 46 H 8.334116 7.931657 4.777181 7.398121 4.298750 47 H 13.104855 11.244236 4.716769 11.428414 2.459644 48 H 10.351443 10.131998 6.331948 8.992251 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628215 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055060488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512412197 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2449. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001335 -0.000001725 -0.000001179 2 9 0.000000919 -0.000001156 0.000001079 3 9 -0.000000663 0.000000910 0.000002554 4 8 -0.000000574 0.000000947 0.000000748 5 7 0.000000198 -0.000000075 0.000001831 6 7 -0.000000031 -0.000000382 -0.000001322 7 7 -0.000000269 0.000000111 0.000002828 8 7 -0.000000274 -0.000000485 0.000004038 9 7 -0.000000663 0.000001136 -0.000003290 10 6 -0.000000255 0.000000233 0.000000472 11 6 0.000000221 -0.000000471 -0.000000609 12 6 0.000000305 -0.000000718 0.000001107 13 6 -0.000000195 0.000000205 0.000001284 14 6 -0.000000402 0.000000721 -0.000001143 15 6 0.000000404 -0.000000440 -0.000001445 16 6 0.000000474 -0.000000225 0.000000938 17 6 -0.000000691 0.000001118 0.000001559 18 6 0.000000828 -0.000000514 -0.000001693 19 6 -0.000000112 -0.000000163 0.000001671 20 6 -0.000000847 0.000001347 0.000001877 21 6 0.000000803 -0.000001036 0.000003351 22 6 0.000001004 -0.000001512 -0.000001958 23 6 -0.000000562 0.000000597 0.000002275 24 6 0.000000085 -0.000000356 -0.000002198 25 6 0.000000643 -0.000000050 0.000003352 26 6 0.000000373 -0.000000752 -0.000002724 27 6 -0.000000342 0.000000415 -0.000001546 28 6 0.000000456 -0.000000259 -0.000003313 29 6 -0.000000498 0.000000951 -0.000002147 30 6 -0.000000182 0.000000386 -0.000002607 31 6 -0.000000828 0.000000829 -0.000002923 32 1 0.000000470 -0.000000735 -0.000000562 33 1 0.000000509 -0.000000834 0.000000801 34 1 0.000000975 -0.000001228 0.000001118 35 1 -0.000000746 0.000001008 -0.000001278 36 1 -0.000000577 0.000000812 -0.000000894 37 1 -0.000000206 0.000000308 -0.000002054 38 1 -0.000000530 0.000000712 0.000001183 39 1 -0.000001209 0.000001590 0.000001263 40 1 0.000000445 -0.000000638 0.000001913 41 1 -0.000001398 0.000001975 0.000002218 42 1 0.000000958 -0.000001523 0.000003067 43 1 0.000001442 -0.000002096 -0.000002117 44 1 -0.000000621 0.000000781 0.000004110 45 1 0.000001046 -0.000001400 -0.000002928 46 1 -0.000000651 0.000000890 -0.000001398 47 1 0.000000515 -0.000000747 -0.000003463 48 1 -0.000001080 0.000001535 -0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000091 Search for a local minimum. Step number 160 out of a maximum of 270 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 160 DE= -4.96D-11 DEPred=-9.32D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.21195146D-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: 0.30035 0.69965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.579136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634593 2.626970 2 9 0 -3.562402 -1.015007 1.752417 3 9 0 -6.953960 -0.905614 -1.479331 4 8 0 -0.769886 0.274432 -1.204630 5 7 0 -2.137354 1.986084 0.763355 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854326 2.696423 -0.350204 8 7 0 -3.725108 3.485997 0.631386 9 7 0 8.612481 0.930546 -1.744898 10 6 0 -1.497534 -0.216573 -0.102429 11 6 0 -0.873331 -1.583185 0.304557 12 6 0 -1.380414 0.793585 1.067053 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802347 -2.536698 -0.889504 15 6 0 0.488940 -1.406932 0.914055 16 6 0 -3.934270 -0.801763 0.468428 17 6 0 -3.417882 -0.209598 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972021 0.160022 20 6 0 -4.752573 -0.369359 -2.133836 21 6 0 -3.259356 2.458858 1.324988 22 6 0 2.411236 -1.234798 2.402463 23 6 0 -5.660626 -0.748168 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835253 3.584361 -0.383841 26 6 0 5.139125 -0.645822 1.221787 27 6 0 3.981916 -0.108079 -0.832030 28 6 0 6.341863 -0.258877 0.652614 29 6 0 5.179305 0.280028 -1.412983 30 6 0 6.366935 0.207629 -0.670675 31 6 0 7.604551 0.605894 -1.262793 32 1 0 -1.531692 -2.009324 1.068486 33 1 0 -0.329687 1.063318 1.196409 34 1 0 -1.763220 0.383641 2.000268 35 1 0 -0.133370 -2.135606 -1.652293 36 1 0 -1.793937 -2.674857 -1.328525 37 1 0 -0.424946 -3.511909 -0.571104 38 1 0 -0.984560 1.224259 -1.279140 39 1 0 -2.686335 0.080449 -2.518306 40 1 0 -5.988809 -1.266226 0.920302 41 1 0 -5.089210 -0.205158 -3.151715 42 1 0 -3.685207 2.035954 2.223803 43 1 0 3.094480 -1.210503 3.240058 44 1 0 -2.900077 4.327753 -1.166256 45 1 0 5.136994 -1.019416 2.240757 46 1 0 3.056250 -0.054374 -1.394960 47 1 0 7.263711 -0.320120 1.221979 48 1 0 5.202761 0.640886 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546381 4.266723 6.301646 0.000000 5 N 4.998363 3.466346 6.049070 2.944942 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819719 7 N 5.870428 4.594916 6.344751 2.787847 1.350815 8 N 7.094309 4.641360 5.845242 4.734812 2.188177 9 N 9.345412 12.815778 15.676610 9.420785 11.088933 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373022 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112565 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834308 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232849 3.618451 3.615814 2.751075 3.590308 18 C 2.536819 6.254462 9.944075 4.298828 5.637184 19 C 6.553965 2.338598 2.347826 4.869083 4.353899 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883527 3.513156 5.730093 4.167511 1.340834 22 C 1.712618 6.012921 10.143155 5.040678 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601719 25 C 7.016873 5.123137 6.190616 3.986862 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751402 27 C 4.966722 8.026121 10.984008 4.781711 6.661548 28 C 6.077430 9.993787 13.481186 7.369583 8.772071 29 C 6.285474 9.386923 12.191238 5.952841 7.821801 30 C 6.759674 10.293588 13.391769 7.157080 8.805809 31 C 8.184272 11.679882 14.638367 8.381196 10.045641 32 H 2.797566 2.362247 6.091842 3.311034 4.052557 33 H 3.242705 3.883172 7.410619 2.565366 2.075257 34 H 3.292175 2.292314 6.380719 3.357084 2.058581 35 H 4.400370 4.960449 6.932766 2.532555 5.180698 36 H 4.822500 3.921068 5.456996 3.124473 5.120377 37 H 3.893429 4.634318 7.088419 3.854441 5.911095 38 H 5.145697 4.566171 6.341149 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331555 3.834334 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779746 3.089604 5.748980 4.832826 2.128672 43 H 2.449532 6.823883 11.105708 6.074011 6.612436 44 H 7.958810 6.123921 6.627225 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959596 8.008239 46 H 4.892908 7.391573 10.046692 3.844952 5.982918 47 H 6.781244 10.861351 14.483855 8.413121 9.690662 48 H 7.109331 9.854719 12.292003 6.109324 8.119402 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984069 2.255388 0.000000 9 N 7.602849 10.705958 12.821589 0.000000 10 C 3.190639 2.945206 4.382875 10.306599 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381897 1.549781 13 C 4.631073 3.311405 4.125341 11.732355 1.531776 14 C 3.005325 5.364984 6.865020 10.069383 2.546714 15 C 1.297479 4.891499 6.463656 8.861476 2.529085 16 C 5.500764 4.151341 4.295950 12.857709 2.570216 17 C 5.440479 3.593329 4.419220 12.084300 2.544848 18 C 1.375787 5.981902 7.792360 6.859242 4.381875 19 C 6.831902 5.041407 4.743089 14.145610 3.860762 20 C 6.782831 4.580414 4.854473 13.433751 3.839953 21 C 6.063991 2.199276 1.324018 12.357203 3.507059 22 C 2.314894 6.420802 7.942124 7.768189 4.752867 23 C 7.360572 5.196236 4.986549 14.383588 4.326882 24 C 2.448881 6.707912 8.676415 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829870 4.039280 26 C 3.734636 7.908863 9.797711 4.832220 6.781080 27 C 2.827769 6.493004 8.628857 4.832619 5.528874 28 C 4.870019 8.770231 10.740970 3.509772 7.875787 29 C 4.211875 7.512684 9.682265 3.509991 6.822341 30 C 5.063325 8.595693 10.690762 2.592111 7.896374 31 C 6.457771 9.730029 11.842469 1.163507 9.212537 32 H 3.327924 4.925528 5.933017 10.929877 2.141533 33 H 2.997245 2.717272 4.209217 9.414419 2.165401 34 H 4.020377 3.298785 3.917583 11.044480 2.202766 35 H 2.764019 5.292034 7.051113 9.268213 2.818814 36 H 4.039418 5.459982 6.747354 11.021154 2.763029 37 H 3.252510 6.374583 7.829926 10.138455 3.497047 38 H 3.751709 1.945940 4.034374 9.612825 1.929712 39 H 5.198542 3.498031 4.753668 11.357116 2.708862 40 H 7.576369 5.866065 5.271758 15.004225 4.724331 41 H 7.518579 5.170310 5.458686 13.820467 4.711520 42 H 6.401238 3.227051 2.154068 12.969412 3.907831 43 H 3.358744 7.255669 8.681536 7.738360 5.765996 44 H 7.142058 2.102564 2.149592 12.017273 4.873372 45 H 4.093720 8.330612 10.071032 5.636205 7.081810 46 H 2.451901 5.724696 7.913730 5.653692 4.736442 47 H 5.836862 9.731900 11.644289 3.490803 8.861387 48 H 4.845707 7.640650 9.859627 3.491151 7.146760 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520620 2.520447 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740005 4.792659 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401643 5.991364 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063089 2.795241 5.183842 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153828 6.678340 8.287732 6.582861 4.722099 27 C 5.200115 5.759696 6.970140 5.365693 4.115424 28 C 7.343975 7.804678 9.381882 7.655478 5.970184 29 C 6.561701 7.031660 8.235478 6.632356 5.500952 30 C 7.521938 7.961436 9.361832 7.679702 6.298334 31 C 8.895119 9.284019 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861436 4.219294 3.075424 35 H 2.163787 4.186899 3.522895 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703417 3.785474 3.728870 39 H 3.744759 3.881854 2.131041 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378743 7.006462 42 H 4.968734 2.862450 3.710860 6.238005 5.567082 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978520 45 H 6.339615 6.865943 8.569699 6.883056 4.849198 46 H 4.546122 5.144369 6.109926 4.615862 3.708375 47 H 8.285436 8.716951 10.374166 8.627449 6.868297 48 H 7.026929 7.458891 8.474978 6.967852 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786106 7.982954 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091328 6.838660 4.145974 4.710835 22 C 6.647816 7.242810 1.373360 8.010555 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709290 1.467750 9.231650 9.085137 25 C 4.601335 4.081837 7.278768 5.196788 4.729746 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052229 7.459988 2.478453 9.349483 8.834831 28 C 10.292112 10.056603 3.777495 11.648709 11.439537 29 C 9.368417 8.618612 3.758438 10.645430 9.979155 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752575 11.064296 5.695749 13.053184 12.426115 32 H 2.755114 3.855747 4.315420 3.988776 4.828915 33 H 4.123288 4.468835 3.610860 5.446873 5.718829 34 H 2.909497 4.161983 4.710941 4.189726 5.156942 35 H 4.552300 3.809453 4.074756 5.574066 4.968757 36 H 3.364305 2.985236 5.339776 4.150919 3.836322 37 H 4.554215 4.615820 4.323923 5.523070 5.571903 38 H 3.982405 2.867090 4.857859 5.029801 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591600 7.107794 3.979088 5.090562 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482124 4.606839 7.994556 5.956909 5.141091 45 H 9.245343 9.484004 2.740934 10.617537 10.833429 46 H 7.273113 6.486976 2.665757 8.524222 7.850023 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695570 8.687907 4.628098 10.914054 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711858 8.834452 0.000000 24 C 7.857956 2.536434 9.744890 0.000000 25 C 2.089669 7.649407 5.229558 7.998856 0.000000 26 C 8.954562 3.030226 11.058679 1.403573 9.168598 27 C 7.979844 3.768087 9.669160 1.403586 7.765872 28 C 10.001079 4.411828 12.147705 2.425106 10.003208 29 C 9.135359 4.951215 10.891641 2.425923 8.729885 30 C 10.085445 5.212708 12.075197 2.799659 9.806368 31 C 11.320537 6.617610 13.334542 4.228263 10.891892 32 H 4.797423 4.233919 4.856196 5.688926 5.924343 33 H 3.247619 3.774727 6.101611 4.628436 3.889821 34 H 2.645932 4.495241 5.140689 5.978571 4.132535 35 H 6.304371 4.871091 5.720386 4.863590 6.451912 36 H 5.961846 5.803234 4.323600 6.375074 6.415183 37 H 6.875980 4.698006 5.949083 5.370857 7.496779 38 H 3.671569 5.579659 5.076560 5.535324 3.129969 39 H 4.555885 7.206183 3.375134 7.309502 4.105547 40 H 4.635723 8.529862 2.164046 9.964693 5.930759 41 H 5.521432 9.389662 2.146654 9.745892 5.205949 42 H 1.080770 6.920719 4.803138 8.245181 3.149570 43 H 7.583070 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478666 5.778039 8.577874 1.081206 45 H 9.134316 2.739032 11.322260 2.164496 9.572879 46 H 7.321293 4.028631 8.747733 2.148060 6.998039 47 H 10.884313 5.077075 13.148075 3.409861 10.945899 48 H 9.437150 5.892750 11.026529 3.411013 8.802632 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729722 4.906796 6.823012 6.145849 7.004495 34 H 7.021980 6.424196 8.241443 7.736904 8.559459 35 H 6.187003 4.660394 7.124841 5.840983 6.979133 36 H 7.660837 6.339979 8.715109 7.573941 8.679938 37 H 6.510591 5.574456 7.607194 6.818737 7.744322 38 H 6.873963 5.161483 7.720612 6.237205 7.446358 39 H 8.703654 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189569 12.374647 11.513552 12.544635 41 H 11.132859 9.363530 12.047624 10.425978 11.728991 42 H 9.277112 8.527588 10.405624 9.741102 10.619150 43 H 2.927945 4.311008 4.259807 5.312153 5.292816 44 H 9.750281 8.194519 10.476590 9.039988 10.153746 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319197 3.301865 0.000000 34 H 9.922303 2.578392 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726967 0.000000 36 H 9.954859 2.501473 4.742707 4.520643 1.775697 37 H 9.050278 2.484130 4.905698 4.855743 1.774315 38 H 8.611357 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308762 4.507652 4.621859 3.489772 40 H 13.894249 4.521066 6.126065 4.663045 6.454473 41 H 12.859137 5.806983 6.570257 6.160506 5.525871 42 H 11.902103 4.726168 3.641576 2.544433 6.711303 43 H 6.626893 5.172554 4.590390 5.260763 5.933796 44 H 11.144899 6.857485 4.779710 5.184143 7.047405 45 H 4.583157 6.842918 5.942478 7.045521 6.646688 46 H 4.597876 5.562338 4.407833 5.911575 3.817253 47 H 2.673530 8.957460 7.718435 9.087711 8.140899 48 H 2.673378 8.041148 6.631972 8.262825 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670173 2.395802 0.000000 40 H 4.963709 6.182553 6.006876 4.954179 0.000000 41 H 4.503583 6.272920 4.732644 2.501317 4.303077 42 H 6.195779 7.015668 4.496994 5.225834 4.232032 43 H 6.849300 5.675190 6.556660 8.260941 9.374994 44 H 7.091292 8.242620 3.648784 4.462434 6.722097 45 H 7.969822 6.712247 7.409264 9.222954 11.206606 46 H 5.513225 4.975138 4.239865 5.852979 9.414993 47 H 9.700043 8.515756 8.756408 10.637368 13.289673 48 H 7.821452 7.238492 6.321575 7.909403 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990827 0.000000 43 H 10.432558 7.585276 0.000000 44 H 5.411251 4.166685 9.274837 0.000000 45 H 11.589523 9.336317 2.281881 10.236918 0.000000 46 H 8.334113 7.931718 4.777185 7.398187 4.298749 47 H 13.104849 11.244267 4.716769 11.428429 2.459644 48 H 10.351439 10.132069 6.331952 8.992331 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052586624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509937902 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001207 -0.000001696 -0.000001389 2 9 0.000000817 -0.000001149 0.000000962 3 9 -0.000000623 0.000000901 0.000002591 4 8 -0.000000522 0.000000746 0.000000553 5 7 0.000000412 -0.000000603 0.000002315 6 7 0.000000071 -0.000000177 -0.000001348 7 7 -0.000000138 0.000000240 0.000002456 8 7 0.000000393 -0.000000477 0.000003866 9 7 -0.000000759 0.000001167 -0.000003266 10 6 0.000000012 0.000000050 0.000000543 11 6 0.000000205 -0.000000227 -0.000000555 12 6 0.000000492 -0.000000763 0.000001136 13 6 -0.000000146 0.000000280 0.000001160 14 6 -0.000000372 0.000000563 -0.000001224 15 6 0.000000422 -0.000000592 -0.000001118 16 6 0.000000190 -0.000000362 0.000001385 17 6 -0.000000853 0.000001107 0.000001325 18 6 0.000000533 -0.000000688 -0.000001753 19 6 0.000000066 -0.000000137 0.000001747 20 6 -0.000000967 0.000001318 0.000001949 21 6 0.000000449 -0.000000717 0.000003053 22 6 0.000001097 -0.000001542 -0.000001865 23 6 -0.000000510 0.000000696 0.000002082 24 6 0.000000204 -0.000000315 -0.000002125 25 6 -0.000000296 0.000000224 0.000003725 26 6 0.000000597 -0.000000775 -0.000002692 27 6 -0.000000356 0.000000552 -0.000001852 28 6 0.000000321 -0.000000384 -0.000003051 29 6 -0.000000596 0.000000930 -0.000002110 30 6 -0.000000260 0.000000457 -0.000002706 31 6 -0.000000641 0.000000807 -0.000002977 32 1 0.000000486 -0.000000706 -0.000000571 33 1 0.000000553 -0.000000776 0.000000849 34 1 0.000000897 -0.000001304 0.000001088 35 1 -0.000000722 0.000001042 -0.000001284 36 1 -0.000000588 0.000000824 -0.000000884 37 1 -0.000000229 0.000000348 -0.000002030 38 1 -0.000000589 0.000000806 0.000001261 39 1 -0.000001108 0.000001583 0.000001286 40 1 0.000000436 -0.000000632 0.000001918 41 1 -0.000001397 0.000001971 0.000002205 42 1 0.000001010 -0.000001488 0.000003025 43 1 0.000001482 -0.000002074 -0.000002134 44 1 -0.000000522 0.000000684 0.000004122 45 1 0.000001022 -0.000001433 -0.000002940 46 1 -0.000000629 0.000000902 -0.000001380 47 1 0.000000547 -0.000000765 -0.000003456 48 1 -0.000001100 0.000001582 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 161 out of a maximum of 270 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 161 DE= 3.05D-11 DEPred=-2.58D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.05531661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 -0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 -0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76816 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D13 1.94645 0.00000 0.00000 0.00001 0.00001 1.94647 D14 -2.25698 0.00000 0.00000 0.00001 0.00001 -2.25697 D15 -0.18900 0.00000 0.00000 0.00001 0.00001 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99360 0.00000 0.00000 -0.00001 -0.00001 -2.99360 D19 0.15651 0.00000 0.00000 -0.00001 -0.00001 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00001 0.00001 -0.93555 D31 1.22204 0.00000 0.00000 0.00001 0.00001 1.22205 D32 -3.01103 0.00000 0.00000 0.00001 0.00001 -3.01102 D33 -3.00616 0.00000 0.00000 0.00001 0.00001 -3.00615 D34 -0.84856 0.00000 0.00000 0.00001 0.00001 -0.84855 D35 1.20155 0.00000 0.00000 0.00001 0.00001 1.20156 D36 1.16988 0.00000 0.00000 0.00001 0.00001 1.16989 D37 -2.95571 0.00000 0.00000 0.00001 0.00001 -2.95570 D38 -0.90560 0.00000 0.00000 0.00001 0.00001 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00000 -0.00000 -0.84423 D41 -2.95443 -0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 -0.00000 0.00000 0.00000 0.00000 2.17548 D54 1.11581 -0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98269 -0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87956 0.00000 0.00000 0.00002 0.00002 1.87958 D64 -1.25061 0.00000 0.00000 0.00002 0.00002 -1.25059 D65 -2.23748 0.00000 0.00000 0.00002 0.00002 -2.23746 D66 0.91554 0.00000 0.00000 0.00002 0.00002 0.91556 D67 -0.15485 0.00000 0.00000 0.00002 0.00002 -0.15483 D68 2.99817 0.00000 0.00000 0.00002 0.00002 2.99819 D69 -0.00709 0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D90 0.17655 0.00000 0.00000 0.00002 0.00002 0.17657 D91 0.18917 0.00000 0.00000 0.00002 0.00002 0.18919 D92 -2.95034 0.00000 0.00000 0.00002 0.00002 -2.95032 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.002204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634631 2.626965 2 9 0 -3.562396 -1.014987 1.752427 3 9 0 -6.953973 -0.905597 -1.479301 4 8 0 -0.769888 0.274402 -1.204651 5 7 0 -2.137328 1.986083 0.763330 6 7 0 1.555952 -1.069003 0.257762 7 7 0 -1.854305 2.696408 -0.350240 8 7 0 -3.725063 3.486018 0.631369 9 7 0 8.612461 0.930613 -1.744871 10 6 0 -1.497531 -0.216587 -0.102440 11 6 0 -0.873337 -1.583199 0.304555 12 6 0 -1.380397 0.793580 1.067033 13 6 0 -2.971693 -0.418616 -0.466270 14 6 0 -0.802357 -2.536721 -0.889499 15 6 0 0.488935 -1.406950 0.914054 16 6 0 -3.934270 -0.801752 0.468439 17 6 0 -3.417891 -0.209615 -1.772298 18 6 0 2.655407 -0.964878 1.078216 19 6 0 -5.274559 -0.972001 0.160042 20 6 0 -4.752584 -0.369368 -2.133825 21 6 0 -3.259317 2.458878 1.324973 22 6 0 2.411233 -1.234830 2.402460 23 6 0 -5.660635 -0.748159 -1.155011 24 6 0 3.942448 -0.572230 0.492005 25 6 0 -2.835221 3.584360 -0.383871 26 6 0 5.139121 -0.645851 1.221781 27 6 0 3.981900 -0.108035 -0.832011 28 6 0 6.341856 -0.258889 0.652614 29 6 0 5.179287 0.280089 -1.412958 30 6 0 6.366921 0.207662 -0.670659 31 6 0 7.604533 0.605945 -1.262771 32 1 0 -1.531700 -2.009330 1.068487 33 1 0 -0.329667 1.063305 1.196381 34 1 0 -1.763201 0.383646 2.000253 35 1 0 -0.133374 -2.135640 -1.652288 36 1 0 -1.793947 -2.674875 -1.328522 37 1 0 -0.424965 -3.511933 -0.571091 38 1 0 -0.984556 1.224230 -1.279168 39 1 0 -2.686345 0.080418 -2.518312 40 1 0 -5.988810 -1.266192 0.920329 41 1 0 -5.089227 -0.205176 -3.151705 42 1 0 -3.685161 2.035989 2.223798 43 1 0 3.094479 -1.210541 3.240054 44 1 0 -2.900045 4.327746 -1.166292 45 1 0 5.136995 -1.019482 2.240738 46 1 0 3.056230 -0.054309 -1.394933 47 1 0 7.263707 -0.320155 1.221971 48 1 0 5.202737 0.640982 -2.436270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546397 4.266724 6.301645 0.000000 5 N 4.998381 3.466345 6.049072 2.944944 0.000000 6 N 2.562184 5.332394 8.686939 3.058255 4.819695 7 N 5.870451 4.594914 6.344748 2.787847 1.350815 8 N 7.094325 4.641366 5.845261 4.734818 2.188177 9 N 9.345411 12.815756 15.676608 9.420771 11.088871 10 C 3.816030 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593851 2.915784 6.358912 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952695 4.112574 6.391464 2.828920 4.996974 15 C 1.749285 4.155693 7.834307 2.983369 4.293326 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615814 2.751074 3.590311 18 C 2.536819 6.254450 9.944073 4.298831 5.637166 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883541 3.513162 5.730107 4.167516 1.340834 22 C 1.712618 6.012913 10.143153 5.040691 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622820 11.078320 5.079522 6.601686 25 C 7.016894 5.123138 6.190622 3.986866 2.087490 26 C 4.703081 8.725494 12.393798 6.453746 7.751385 27 C 4.966721 8.026100 10.984006 4.781695 6.661486 28 C 6.077429 9.993772 13.481185 7.369583 8.772042 29 C 6.285473 9.386900 12.191236 5.952824 7.821732 30 C 6.759673 10.293569 13.391768 7.157070 8.805757 31 C 8.184271 11.679861 14.638365 8.381183 10.045583 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242728 3.883172 7.410619 2.565369 2.075257 34 H 3.292187 2.292311 6.380717 3.357084 2.058581 35 H 4.400360 4.960458 6.932784 2.532554 5.180699 36 H 4.822493 3.921083 5.457009 3.124463 5.120379 37 H 3.893412 4.634323 7.088426 3.854439 5.911095 38 H 5.145717 4.566171 6.341147 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331553 3.834338 40 H 6.972097 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779755 3.089614 5.749000 4.832832 2.128672 43 H 2.449533 6.823874 11.105705 6.074026 6.612441 44 H 7.958831 6.123922 6.627230 4.579152 3.128667 45 H 4.435731 8.713086 12.650816 6.959606 8.008242 46 H 4.892907 7.391549 10.046690 3.844924 5.982838 47 H 6.781244 10.861339 14.483854 8.413124 9.690643 48 H 7.109330 9.854693 12.292001 6.109298 8.119316 6 7 8 9 10 6 N 0.000000 7 N 5.116428 0.000000 8 N 6.984047 2.255387 0.000000 9 N 7.602850 10.705897 12.821509 0.000000 10 C 3.190630 2.945205 4.382882 10.306580 0.000000 11 C 2.483552 4.439155 5.825471 10.024957 1.556565 12 C 3.570192 2.419505 3.596733 10.381849 1.549781 13 C 4.631068 3.311404 4.125354 11.732342 1.531777 14 C 3.005333 5.364983 6.865030 10.069402 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500758 4.151338 4.295961 12.857693 2.570217 17 C 5.440478 3.593329 4.419239 12.084297 2.544849 18 C 1.375787 5.981890 7.792339 6.859242 4.381870 19 C 6.831898 5.041403 4.743103 14.145598 3.860762 20 C 6.782832 4.580413 4.854493 13.433751 3.839953 21 C 6.063966 2.199276 1.324018 12.357129 3.507065 22 C 2.314894 6.420811 7.942122 7.768187 4.752871 23 C 7.360571 5.196234 4.986567 14.383584 4.326882 24 C 2.448881 6.707885 8.676377 5.391769 5.483906 25 C 6.430231 1.323550 1.353589 11.829797 4.039284 26 C 3.734634 7.908853 9.797688 4.832220 6.781076 27 C 2.827771 6.492942 8.628787 4.832618 5.528854 28 C 4.870018 8.770209 10.740933 3.509772 7.875779 29 C 4.211877 7.512615 9.682184 3.509990 6.822320 30 C 5.063325 8.595644 10.690698 2.592111 7.896358 31 C 6.457771 9.729973 11.842395 1.163507 9.212519 32 H 3.327925 4.925528 5.933023 10.929879 2.141533 33 H 2.997215 2.717275 4.209215 9.414362 2.165402 34 H 4.020353 3.298786 3.917583 11.044433 2.202765 35 H 2.764024 5.292034 7.051125 9.268231 2.818816 36 H 4.039424 5.459978 6.747368 11.021171 2.763027 37 H 3.252528 6.374581 7.829934 10.138493 3.497047 38 H 3.751700 1.945939 4.034379 9.612795 1.929711 39 H 5.198542 3.498033 4.753686 11.357115 2.708861 40 H 7.576365 5.866061 5.271769 15.004211 4.724332 41 H 7.518581 5.170310 5.458709 13.820472 4.711520 42 H 6.401214 3.227051 2.154067 12.969337 3.907839 43 H 3.358744 7.255683 8.681535 7.738356 5.766001 44 H 7.142039 2.102564 2.149592 12.017198 4.873375 45 H 4.093716 8.330623 10.071031 5.636206 7.081812 46 H 2.451906 5.724612 7.913643 5.653691 4.736414 47 H 5.836861 9.731889 11.644262 3.490803 8.861382 48 H 4.845710 7.640560 9.859526 3.491150 7.146733 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829229 4.486600 17 C 3.560170 3.635874 1.395881 3.610509 4.890131 18 C 3.665093 4.402274 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449835 4.852883 5.828857 20 C 4.740005 4.792660 2.440234 4.674405 6.151395 21 C 4.803388 2.523904 3.401654 5.991373 5.400266 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183852 6.521675 24 C 4.924325 5.525285 6.981922 5.317984 3.577938 25 C 5.570152 3.465558 4.006149 6.469608 6.135780 26 C 6.153826 6.678325 8.287729 6.582861 4.722097 27 C 5.200117 5.759644 6.970127 5.365719 4.115426 28 C 7.343974 7.804654 9.381877 7.655483 5.970183 29 C 6.561703 7.031605 8.235464 6.632382 5.500953 30 C 7.521939 7.961395 9.361822 7.679718 6.298334 31 C 8.895119 9.283973 10.655548 8.982844 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617628 34 H 2.745128 1.088800 2.861435 4.219293 3.075415 35 H 2.163787 4.186896 3.522906 1.090987 2.739410 36 H 2.169382 4.235550 2.687242 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728874 39 H 3.744757 3.881855 2.131041 3.612736 4.906710 40 H 5.162144 5.049916 3.426957 5.638175 6.479276 41 H 5.623025 5.705320 3.426524 5.378748 7.006464 42 H 4.968740 2.862451 3.710875 6.238018 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798241 7.183162 6.978521 45 H 6.339611 6.865943 8.569699 6.883044 4.849194 46 H 4.546126 5.144303 6.109909 4.615900 3.708378 47 H 8.285434 8.716935 10.374163 8.627448 6.868295 48 H 7.026933 7.458825 8.474961 6.967887 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751356 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438156 4.091343 6.838637 4.145986 4.710851 22 C 6.647812 7.242814 1.373360 8.010550 8.523332 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880097 7.709289 1.467750 9.231643 9.085138 25 C 4.601339 4.081847 7.278754 5.196791 4.729756 26 C 9.105946 9.076192 2.508231 10.472745 10.449037 27 C 8.052214 7.459983 2.478454 9.349472 8.834830 28 C 10.292103 10.056604 3.777494 11.648702 11.439540 29 C 9.368401 8.618607 3.758438 10.645419 9.979154 30 C 10.413020 9.855469 4.267171 11.730547 11.230192 31 C 11.752560 11.064293 5.695749 13.053173 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123288 4.468837 3.610838 5.446873 5.718831 34 H 2.909495 4.161982 4.710920 4.189724 5.156942 35 H 4.552313 3.809465 4.074757 5.574081 4.968772 36 H 3.364319 2.985236 5.339778 4.150935 3.836328 37 H 4.554221 4.615822 4.323933 5.523076 5.571907 38 H 3.982404 2.867090 4.857858 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346060 4.591618 7.107768 3.979106 5.090582 43 H 7.566523 8.278676 2.219612 8.920996 9.547908 44 H 5.482126 4.606848 7.994544 5.956912 5.141099 45 H 9.245339 9.484008 2.740933 10.617533 10.833431 46 H 7.273096 6.486969 2.665758 8.524210 7.850020 47 H 11.233630 11.093890 4.655401 12.600028 12.476180 48 H 9.695551 8.687900 4.628098 10.914041 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711872 8.834450 0.000000 24 C 7.857917 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229564 7.998825 0.000000 26 C 8.954538 3.030227 11.058677 1.403574 9.168584 27 C 7.979777 3.768085 9.669155 1.403586 7.765805 28 C 10.001042 4.411827 12.147703 2.425106 10.003180 29 C 9.135284 4.951213 10.891636 2.425923 8.729808 30 C 10.085384 5.212707 12.075194 2.799659 9.806312 31 C 11.320469 6.617608 13.334538 4.228262 10.891826 32 H 4.797429 4.233918 4.856192 5.688927 5.924346 33 H 3.247616 3.774729 6.101612 4.628400 3.889822 34 H 2.645931 4.495235 5.140687 5.978540 4.132535 35 H 6.304379 4.871085 5.720403 4.863597 6.451919 36 H 5.961859 5.803231 4.323612 6.375081 6.415188 37 H 6.875987 4.698002 5.949089 5.370877 7.496783 38 H 3.671572 5.579673 5.076559 5.535313 3.129972 39 H 4.555898 7.206191 3.375134 7.309505 4.105558 40 H 4.635733 8.529854 2.164046 9.964684 5.930761 41 H 5.521449 9.389667 2.146654 9.745897 5.205961 42 H 1.080770 6.920708 4.803158 8.245140 3.149570 43 H 7.583066 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778044 8.577845 1.081206 45 H 9.134312 2.739034 11.322259 2.164496 9.572886 46 H 7.321211 4.028629 8.747727 2.148060 6.997953 47 H 10.884285 5.077075 13.148075 3.409861 10.945881 48 H 9.437058 5.892748 11.026523 3.411013 8.802533 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729703 4.906731 6.822983 6.145782 7.004445 34 H 7.021961 6.424146 8.241416 7.736851 8.559418 35 H 6.186999 4.660420 7.124842 5.841009 6.979147 36 H 7.660836 6.339999 8.715112 7.573963 8.679951 37 H 6.510596 5.574500 7.607208 6.818783 7.744353 38 H 6.873963 5.161449 7.720605 6.237168 7.446335 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149284 10.189557 12.374638 11.513539 12.544623 41 H 11.132865 9.363533 12.047630 10.425982 11.728996 42 H 9.277083 8.527522 10.405583 9.741027 10.619088 43 H 2.927946 4.311004 4.259806 5.312149 5.292812 44 H 9.750269 8.194452 10.476563 9.039910 10.153689 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319142 3.301867 0.000000 34 H 9.922257 2.578393 1.778530 0.000000 35 H 8.218468 3.061681 4.287971 4.726965 0.000000 36 H 9.954874 2.501474 4.742703 4.520645 1.775697 37 H 9.050313 2.484129 4.905694 4.855741 1.774315 38 H 8.611330 4.033207 2.565759 3.473826 3.486037 39 H 10.380498 4.308756 4.507654 4.621858 3.489781 40 H 13.894236 4.521065 6.126064 4.663043 6.454489 41 H 12.859142 5.806977 6.570259 6.160505 5.525886 42 H 11.902033 4.726177 3.641572 2.544434 6.711314 43 H 6.626889 5.172553 4.590398 5.260760 5.933789 44 H 11.144831 6.857487 4.779711 5.184144 7.047412 45 H 4.583158 6.842914 5.942480 7.045517 6.646672 46 H 4.597876 5.562342 4.407751 5.911515 3.817296 47 H 2.673530 8.957459 7.718416 9.087692 8.140895 48 H 2.673378 8.041152 6.631893 8.262763 6.066164 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131072 4.670171 2.395803 0.000000 40 H 4.963728 6.182561 6.006875 4.954178 0.000000 41 H 4.503585 6.272922 4.732644 2.501318 4.303077 42 H 6.195798 7.015677 4.496998 5.225849 4.232048 43 H 6.849296 5.675184 6.556676 8.260949 9.374985 44 H 7.091295 8.242624 3.648787 4.462445 6.722098 45 H 7.969811 6.712234 7.409276 9.222960 11.206599 46 H 5.513256 4.975198 4.239813 5.852974 9.414980 47 H 9.700042 8.515761 8.756407 10.637374 13.289664 48 H 7.821483 7.238551 6.321524 7.909399 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990847 0.000000 43 H 10.432564 7.585266 0.000000 44 H 5.411262 4.166685 9.274849 0.000000 45 H 11.589527 9.336307 2.281887 10.236928 0.000000 46 H 8.334115 7.931640 4.777180 7.398100 4.298749 47 H 13.104856 11.244234 4.716770 11.428414 2.459645 48 H 10.351442 10.131980 6.331947 8.992227 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056698845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514050540 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001346 -0.000001722 -0.000001167 2 9 0.000000920 -0.000001160 0.000001095 3 9 -0.000000614 0.000000917 0.000002568 4 8 -0.000000531 0.000000878 0.000000734 5 7 0.000000199 -0.000000225 0.000002052 6 7 0.000000018 -0.000000352 -0.000001358 7 7 -0.000000149 0.000000213 0.000002579 8 7 -0.000000037 -0.000000648 0.000004028 9 7 -0.000000727 0.000001118 -0.000003263 10 6 -0.000000218 0.000000217 0.000000436 11 6 0.000000218 -0.000000471 -0.000000643 12 6 0.000000364 -0.000000827 0.000001106 13 6 -0.000000160 0.000000229 0.000001326 14 6 -0.000000404 0.000000722 -0.000001154 15 6 0.000000379 -0.000000455 -0.000001391 16 6 0.000000360 -0.000000245 0.000000972 17 6 -0.000000742 0.000001121 0.000001472 18 6 0.000000832 -0.000000525 -0.000001669 19 6 -0.000000091 -0.000000147 0.000001628 20 6 -0.000000881 0.000001337 0.000001907 21 6 0.000000552 -0.000000789 0.000003285 22 6 0.000001003 -0.000001514 -0.000001967 23 6 -0.000000568 0.000000595 0.000002306 24 6 0.000000095 -0.000000353 -0.000002187 25 6 0.000000380 0.000000046 0.000003489 26 6 0.000000334 -0.000000763 -0.000002725 27 6 -0.000000352 0.000000409 -0.000001537 28 6 0.000000429 -0.000000313 -0.000003171 29 6 -0.000000625 0.000000955 -0.000002202 30 6 -0.000000287 0.000000368 -0.000002575 31 6 -0.000000546 0.000000913 -0.000003051 32 1 0.000000460 -0.000000731 -0.000000555 33 1 0.000000548 -0.000000812 0.000000806 34 1 0.000000959 -0.000001229 0.000001120 35 1 -0.000000746 0.000001011 -0.000001274 36 1 -0.000000581 0.000000814 -0.000000890 37 1 -0.000000207 0.000000311 -0.000002046 38 1 -0.000000565 0.000000756 0.000001207 39 1 -0.000001182 0.000001590 0.000001255 40 1 0.000000457 -0.000000631 0.000001906 41 1 -0.000001393 0.000001976 0.000002208 42 1 0.000001015 -0.000001523 0.000003028 43 1 0.000001429 -0.000002100 -0.000002132 44 1 -0.000000588 0.000000739 0.000004119 45 1 0.000001055 -0.000001404 -0.000002944 46 1 -0.000000640 0.000000899 -0.000001399 47 1 0.000000552 -0.000000753 -0.000003461 48 1 -0.000001066 0.000001556 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004119 RMS 0.000001417 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 0.000000071 Search for a local minimum. Step number 162 out of a maximum of 270 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 162 DE= -3.18D-11 DEPred=-7.00D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.31231471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006305 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.682462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634554 2.626977 2 9 0 -3.562407 -1.015021 1.752409 3 9 0 -6.953947 -0.905631 -1.479360 4 8 0 -0.769883 0.274461 -1.204608 5 7 0 -2.137379 1.986086 0.763379 6 7 0 1.555966 -1.068990 0.257762 7 7 0 -1.854345 2.696438 -0.350170 8 7 0 -3.725158 3.485971 0.631396 9 7 0 8.612501 0.930480 -1.744923 10 6 0 -1.497535 -0.216558 -0.102417 11 6 0 -0.873326 -1.583171 0.304560 12 6 0 -1.380430 0.793591 1.067073 13 6 0 -2.971688 -0.418602 -0.466269 14 6 0 -0.802339 -2.536674 -0.889508 15 6 0 0.488945 -1.406914 0.914058 16 6 0 -3.934270 -0.801771 0.468419 17 6 0 -3.417873 -0.209583 -1.772299 18 6 0 2.655420 -0.964848 1.078217 19 6 0 -5.274553 -0.972037 0.160004 20 6 0 -4.752559 -0.369352 -2.133846 21 6 0 -3.259399 2.458835 1.324998 22 6 0 2.411239 -1.234764 2.402467 23 6 0 -5.660616 -0.748177 -1.155050 24 6 0 3.942465 -0.572230 0.491998 25 6 0 -2.835287 3.584360 -0.383815 26 6 0 5.139132 -0.645803 1.221789 27 6 0 3.981930 -0.108113 -0.832045 28 6 0 6.341872 -0.258874 0.652611 29 6 0 5.179322 0.279978 -1.413004 30 6 0 6.366950 0.207596 -0.670690 31 6 0 7.604568 0.605844 -1.262814 32 1 0 -1.531684 -2.009318 1.068486 33 1 0 -0.329706 1.063333 1.196434 34 1 0 -1.763236 0.383639 2.000285 35 1 0 -0.133368 -2.135572 -1.652297 36 1 0 -1.793929 -2.674839 -1.328526 37 1 0 -0.424927 -3.511884 -0.571116 38 1 0 -0.984564 1.224287 -1.279113 39 1 0 -2.686324 0.080477 -2.518300 40 1 0 -5.988807 -1.266254 0.920277 41 1 0 -5.089192 -0.205146 -3.151726 42 1 0 -3.685256 2.035916 2.223803 43 1 0 3.094481 -1.210462 3.240063 44 1 0 -2.900112 4.327757 -1.166224 45 1 0 5.136997 -1.019370 2.240770 46 1 0 3.056266 -0.054422 -1.394980 47 1 0 7.263717 -0.320104 1.221981 48 1 0 5.202782 0.640809 -2.436337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454410 0.000000 3 F 8.770172 4.686025 0.000000 4 O 4.546363 4.266721 6.301646 0.000000 5 N 4.998345 3.466342 6.049068 2.944941 0.000000 6 N 2.562184 5.332413 8.686938 3.058262 4.819744 7 N 5.870406 4.594915 6.344754 2.787847 1.350814 8 N 7.094294 4.641346 5.845215 4.734803 2.188177 9 N 9.345414 12.815799 15.676611 9.420798 11.088995 10 C 3.816009 2.888186 5.669499 1.409044 2.451661 11 C 2.840377 3.106480 6.373020 2.395639 3.814176 12 C 3.593816 2.915782 6.358912 2.408901 1.444730 13 C 4.998072 2.372172 4.137866 2.423515 2.826770 14 C 3.952715 4.112558 6.391440 2.828927 4.996972 15 C 1.749287 4.155703 7.834307 2.983356 4.293335 16 C 5.234481 1.353657 3.594869 3.737732 3.329859 17 C 6.232843 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254473 9.944076 4.298824 5.637203 19 C 6.553968 2.338599 2.347826 4.869084 4.353897 20 C 7.393718 4.115377 2.358400 4.140011 4.558637 21 C 5.883514 3.513143 5.730073 4.167504 1.340835 22 C 1.712617 6.012929 10.143156 5.040664 5.809511 23 C 7.505223 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622848 11.078321 5.079526 6.601752 25 C 7.016853 5.123130 6.190605 3.986856 2.087488 26 C 4.703081 8.725518 12.393799 6.453739 7.751425 27 C 4.966723 8.026139 10.984009 4.781725 6.661606 28 C 6.077431 9.993801 13.481186 7.369584 8.772104 29 C 6.285475 9.386943 12.191238 5.952857 7.821864 30 C 6.759675 10.293606 13.391770 7.157089 8.805861 31 C 8.184274 11.679902 14.638367 8.381207 10.045698 32 H 2.797569 2.362247 6.091845 3.311034 4.052556 33 H 3.242683 3.883172 7.410618 2.565362 2.075257 34 H 3.292161 2.292315 6.380723 3.357084 2.058581 35 H 4.400381 4.960440 6.932745 2.532556 5.180697 36 H 4.822507 3.921054 5.456980 3.124483 5.120375 37 H 3.893447 4.634315 7.088410 3.854442 5.911095 38 H 5.145678 4.566170 6.341150 0.976631 2.465987 39 H 6.426525 4.495174 4.501600 2.331558 3.834332 40 H 6.972107 2.577398 2.611475 5.841756 5.043395 41 H 8.346437 5.199760 2.600922 4.762113 5.370544 42 H 5.779736 3.089582 5.748952 4.832817 2.128672 43 H 2.449531 6.823890 11.105709 6.073995 6.612431 44 H 7.958788 6.123915 6.627215 4.579144 3.128667 45 H 4.435732 8.713103 12.650819 6.959588 8.008245 46 H 4.892908 7.391593 10.046693 3.844974 5.982987 47 H 6.781245 10.861364 14.483855 8.413119 9.690688 48 H 7.109332 9.854741 12.292003 6.109345 8.119478 6 7 8 9 10 6 N 0.000000 7 N 5.116469 0.000000 8 N 6.984092 2.255388 0.000000 9 N 7.602849 10.706018 12.821672 0.000000 10 C 3.190649 2.945206 4.382865 10.306617 0.000000 11 C 2.483552 4.439158 5.825459 10.024956 1.556566 12 C 3.570241 2.419504 3.596731 10.381943 1.549781 13 C 4.631077 3.311406 4.125322 11.732366 1.531776 14 C 3.005317 5.364985 6.865004 10.069365 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529085 16 C 5.500770 4.151342 4.295931 12.857723 2.570215 17 C 5.440478 3.593331 4.419196 12.084304 2.544848 18 C 1.375788 5.981914 7.792382 6.859242 4.381880 19 C 6.831906 5.041409 4.743066 14.145621 3.860761 20 C 6.782830 4.580417 4.854445 13.433751 3.839952 21 C 6.064016 2.199277 1.324018 12.357278 3.507051 22 C 2.314893 6.420792 7.942129 7.768190 4.752863 23 C 7.360572 5.196240 4.986522 14.383592 4.326881 24 C 2.448880 6.707939 8.676455 5.391770 5.483925 25 C 6.430271 1.323549 1.353590 11.829942 4.039274 26 C 3.734636 7.908878 9.797742 4.832220 6.781085 27 C 2.827767 6.493059 8.628923 4.832620 5.528893 28 C 4.870019 8.770257 10.741015 3.509771 7.875796 29 C 4.211874 7.512747 9.682341 3.509992 6.822361 30 C 5.063325 8.595741 10.690828 2.592111 7.896389 31 C 6.457771 9.730084 11.842544 1.163507 9.212553 32 H 3.327924 4.925529 5.933007 10.929876 2.141534 33 H 2.997276 2.717268 4.209221 9.414473 2.165401 34 H 4.020400 3.298785 3.917584 11.044526 2.202768 35 H 2.764014 5.292034 7.051097 9.268198 2.818811 36 H 4.039413 5.459986 6.747334 11.021139 2.763030 37 H 3.252493 6.374584 7.829913 10.138419 3.497048 38 H 3.751720 1.945940 4.034367 9.612854 1.929712 39 H 5.198541 3.498032 4.753647 11.357116 2.708863 40 H 7.576374 5.866067 5.271737 15.004238 4.724330 41 H 7.518575 5.170313 5.458658 13.820461 4.711520 42 H 6.401263 3.227052 2.154069 12.969488 3.907820 43 H 3.358744 7.255655 8.681539 7.738364 5.765989 44 H 7.142076 2.102564 2.149591 12.017348 4.873367 45 H 4.093723 8.330610 10.071046 5.636204 7.081811 46 H 2.451898 5.724768 7.913804 5.653693 4.736466 47 H 5.836863 9.731919 11.644328 3.490802 8.861393 48 H 4.845705 7.640730 9.859719 3.491153 7.146784 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502776 2.891401 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829210 4.486604 17 C 3.560170 3.635872 1.395881 3.610498 4.890127 18 C 3.665094 4.402309 5.860731 4.277695 2.217203 19 C 4.445805 4.370859 2.449836 4.852861 5.828861 20 C 4.740003 4.792659 2.440234 4.674388 6.151391 21 C 4.803379 2.523903 3.401626 5.991352 5.400275 22 C 3.912923 4.502695 6.153996 4.781124 2.437255 23 C 5.074035 5.063089 2.795242 5.183830 6.521675 24 C 4.924325 5.525341 6.981933 5.317966 3.577938 25 C 5.570145 3.465555 4.006133 6.469595 6.135780 26 C 6.153829 6.678359 8.287735 6.582859 4.722100 27 C 5.200113 5.759742 6.970150 5.365672 4.115423 28 C 7.343976 7.804705 9.381887 7.655472 5.970185 29 C 6.561699 7.031709 8.235489 6.632333 5.500951 30 C 7.521938 7.961476 9.361841 7.679687 6.298334 31 C 8.895118 9.284062 10.655569 8.982809 7.708570 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617641 34 H 2.745134 1.088800 2.861440 4.219296 3.075432 35 H 2.163787 4.186901 3.522884 1.090986 2.739415 36 H 2.169382 4.235550 2.687230 1.093196 3.442140 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225246 2.418016 2.703417 3.785476 3.728866 39 H 3.744760 3.881854 2.131042 3.612734 4.906704 40 H 5.162140 5.049916 3.426957 5.638151 6.479282 41 H 5.623024 5.705318 3.426524 5.378733 7.006458 42 H 4.968725 2.862449 3.710839 6.237988 5.567087 43 H 4.949705 5.363110 7.152786 5.830729 3.498245 44 H 6.419512 4.448301 4.798227 7.183150 6.978519 45 H 6.339618 6.865949 8.569700 6.883063 4.849201 46 H 4.546119 5.144425 6.109939 4.615832 3.708373 47 H 8.285437 8.716972 10.374170 8.627446 6.868298 48 H 7.026926 7.458949 8.474991 6.967823 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751353 0.000000 19 C 1.385810 2.786107 7.982959 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438128 4.091310 6.838684 4.145955 4.710814 22 C 6.647820 7.242805 1.373359 8.010560 8.523326 23 C 2.370400 2.387672 8.613414 1.388713 1.387846 24 C 7.880114 7.709289 1.467749 9.231657 9.085135 25 C 4.601326 4.081825 7.278784 5.196779 4.729734 26 C 9.105960 9.076187 2.508231 10.472757 10.449032 27 C 8.052241 7.459990 2.478453 9.349492 8.834831 28 C 10.292121 10.056602 3.777495 11.648716 11.439535 29 C 9.368431 8.618615 3.758438 10.645440 9.979154 30 C 10.413045 9.855472 4.267172 11.730565 11.230190 31 C 11.752588 11.064298 5.695750 13.053194 12.426113 32 H 2.755117 3.855751 4.315421 3.988779 4.828918 33 H 4.123287 4.468833 3.610883 5.446873 5.718827 34 H 2.909501 4.161986 4.710960 4.189730 5.156946 35 H 4.552288 3.809437 4.074757 5.574050 4.968738 36 H 3.364291 2.985233 5.339774 4.150903 3.836314 37 H 4.554211 4.615816 4.323915 5.523063 5.571896 38 H 3.982405 2.867091 4.857860 5.029802 4.179479 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650923 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346019 4.591578 7.107822 3.979059 5.090535 43 H 7.566530 8.278665 2.219612 8.921006 9.547901 44 H 5.482116 4.606827 7.994569 5.956901 5.141079 45 H 9.245348 9.484001 2.740935 10.617542 10.833426 46 H 7.273127 6.486981 2.665757 8.524232 7.850023 47 H 11.233645 11.093885 4.655401 12.600041 12.476173 48 H 9.695585 8.687912 4.628097 10.914065 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852719 0.000000 23 C 4.711837 8.834452 0.000000 24 C 7.857996 2.536434 9.744891 0.000000 25 C 2.089669 7.649402 5.229547 7.998888 0.000000 26 C 8.954594 3.030226 11.058680 1.403573 9.168620 27 C 7.979907 3.768088 9.669163 1.403586 7.765932 28 C 10.001123 4.411829 12.147707 2.425106 10.003243 29 C 9.135431 4.951216 10.891644 2.425923 8.729955 30 C 10.085507 5.212710 12.075200 2.799660 9.806425 31 C 11.320606 6.617612 13.334545 4.228264 10.891958 32 H 4.797415 4.233921 4.856199 5.688926 5.924338 33 H 3.247623 3.774725 6.101611 4.628471 3.889820 34 H 2.645932 4.495244 5.140693 5.978599 4.132534 35 H 6.304359 4.871097 5.720367 4.863585 6.451901 36 H 5.961828 5.803237 4.323585 6.375068 6.415175 37 H 6.875971 4.698012 5.949075 5.370838 7.496772 38 H 3.671564 5.579646 5.076562 5.535334 3.129964 39 H 4.555869 7.206175 3.375134 7.309499 4.105534 40 H 4.635705 8.529869 2.164046 9.964701 5.930751 41 H 5.521412 9.389656 2.146654 9.745887 5.205936 42 H 1.080771 6.920732 4.803110 8.245224 3.149571 43 H 7.583075 1.081193 9.807266 2.945892 8.443042 44 H 3.134987 8.478659 5.778029 8.577904 1.081206 45 H 9.134332 2.739032 11.322261 2.164496 9.572882 46 H 7.321364 4.028631 8.747737 2.148059 6.998113 47 H 10.884351 5.077075 13.148077 3.409862 10.945926 48 H 9.437234 5.892751 11.026532 3.411013 8.802720 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729745 4.906855 6.823044 6.145909 7.004544 34 H 7.022000 6.424239 8.241470 7.736950 8.559499 35 H 6.187005 4.660373 7.124839 5.840960 6.979120 36 H 7.660836 6.339962 8.715104 7.573923 8.679926 37 H 6.510582 5.574418 7.607178 6.818695 7.744291 38 H 6.873965 5.161513 7.720621 6.237238 7.446381 39 H 8.703649 6.880744 9.574872 7.945431 9.240757 40 H 11.149300 10.189579 12.374656 11.513564 12.544646 41 H 11.132853 9.363524 12.047618 10.425972 11.728985 42 H 9.277148 8.527650 10.405672 9.741172 10.619213 43 H 2.927946 4.311010 4.259809 5.312156 5.292819 44 H 9.750300 8.194579 10.476623 9.040060 10.153803 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319249 3.301864 0.000000 34 H 9.922345 2.578392 1.778530 0.000000 35 H 8.218437 3.061681 4.287985 4.726970 0.000000 36 H 9.954845 2.501471 4.742710 4.520642 1.775697 37 H 9.050244 2.484133 4.905702 4.855747 1.774315 38 H 8.611383 4.033208 2.565752 3.473827 3.486037 39 H 10.380497 4.308767 4.507650 4.621862 3.489760 40 H 13.894261 4.521068 6.126065 4.663048 6.454457 41 H 12.859130 5.806986 6.570255 6.160509 5.525851 42 H 11.902173 4.726155 3.641582 2.544434 6.711287 43 H 6.626896 5.172555 4.590384 5.260763 5.933804 44 H 11.144966 6.857481 4.779708 5.184143 7.047395 45 H 4.583157 6.842920 5.942485 7.045529 6.646700 46 H 4.597876 5.562335 4.407903 5.911626 3.817219 47 H 2.673530 8.957460 7.718460 9.087733 8.140901 48 H 2.673378 8.041144 6.632042 8.262879 6.066095 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982549 4.821387 0.000000 39 H 3.131085 4.670171 2.395804 0.000000 40 H 4.963691 6.182546 6.006877 4.954179 0.000000 41 H 4.503577 6.272913 4.732645 2.501316 4.303076 42 H 6.195754 7.015654 4.496988 5.225815 4.232004 43 H 6.849303 5.675198 6.556643 8.260931 9.375001 44 H 7.091286 8.242613 3.648780 4.462422 6.722090 45 H 7.969830 6.712253 7.409257 9.222948 11.206613 46 H 5.513201 4.975088 4.239909 5.852982 9.415004 47 H 9.700042 8.515745 8.756412 10.637363 13.289681 48 H 7.821428 7.238441 6.321619 7.909405 11.838726 41 42 43 44 45 41 H 0.000000 42 H 5.990801 0.000000 43 H 10.432552 7.585288 0.000000 44 H 5.411238 4.166686 9.274826 0.000000 45 H 11.589518 9.336338 2.281880 10.236919 0.000000 46 H 8.334108 7.931786 4.777187 7.398261 4.298749 47 H 13.104842 11.244309 4.716770 11.428454 2.459643 48 H 10.351433 10.132150 6.331956 8.992423 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051604485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508954997 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001010 -0.000001650 -0.000001596 2 9 0.000000631 -0.000001148 0.000000805 3 9 -0.000000760 0.000000855 0.000002589 4 8 -0.000000498 0.000000599 0.000000319 5 7 0.000000522 -0.000000883 0.000002590 6 7 0.000000335 0.000000147 -0.000001384 7 7 -0.000000262 0.000000096 0.000002697 8 7 0.000000672 -0.000000122 0.000003876 9 7 -0.000000881 0.000001209 -0.000003246 10 6 0.000000111 -0.000000216 0.000000749 11 6 -0.000000004 0.000000171 -0.000000557 12 6 0.000000650 -0.000000487 0.000001250 13 6 -0.000000350 0.000000295 0.000000728 14 6 -0.000000345 0.000000289 -0.000001359 15 6 0.000000556 -0.000000838 -0.000000648 16 6 0.000000104 -0.000000440 0.000001610 17 6 -0.000000764 0.000001051 0.000001527 18 6 -0.000000036 -0.000000963 -0.000001971 19 6 0.000000404 -0.000000152 0.000002075 20 6 -0.000001012 0.000001326 0.000001947 21 6 0.000000782 -0.000001139 0.000002748 22 6 0.000001232 -0.000001585 -0.000001684 23 6 -0.000000431 0.000000832 0.000001818 24 6 0.000000437 -0.000000237 -0.000002002 25 6 -0.000000928 0.000000505 0.000003663 26 6 0.000000919 -0.000000786 -0.000002660 27 6 -0.000000385 0.000000746 -0.000002310 28 6 0.000000122 -0.000000532 -0.000002727 29 6 -0.000000645 0.000000865 -0.000002014 30 6 -0.000000298 0.000000582 -0.000002918 31 6 -0.000000563 0.000000710 -0.000002954 32 1 0.000000578 -0.000000665 -0.000000591 33 1 0.000000538 -0.000000743 0.000000940 34 1 0.000000854 -0.000001410 0.000000974 35 1 -0.000000683 0.000001089 -0.000001291 36 1 -0.000000542 0.000000849 -0.000000842 37 1 -0.000000255 0.000000405 -0.000002002 38 1 -0.000000587 0.000000850 0.000001302 39 1 -0.000001068 0.000001564 0.000001349 40 1 0.000000381 -0.000000648 0.000001933 41 1 -0.000001451 0.000001977 0.000002136 42 1 0.000001001 -0.000001334 0.000002905 43 1 0.000001539 -0.000002034 -0.000002156 44 1 -0.000000481 0.000000709 0.000004075 45 1 0.000000987 -0.000001445 -0.000002937 46 1 -0.000000579 0.000000893 -0.000001360 47 1 0.000000579 -0.000000768 -0.000003430 48 1 -0.000001136 0.000001610 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004075 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000106 Search for a local minimum. Step number 163 out of a maximum of 270 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 163 DE= 6.32D-11 DEPred=-2.68D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.38654663D-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: 0.36763 0.63237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003984 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.704375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634603 2.626969 2 9 0 -3.562400 -1.014999 1.752420 3 9 0 -6.953963 -0.905610 -1.479322 4 8 0 -0.769887 0.274424 -1.204636 5 7 0 -2.137347 1.986084 0.763348 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350214 8 7 0 -3.725098 3.486001 0.631379 9 7 0 8.612476 0.930564 -1.744890 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380409 0.793584 1.067047 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536704 -0.889503 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801759 0.468432 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274557 -0.972015 0.160028 20 6 0 -4.752575 -0.369363 -2.133833 21 6 0 -3.259347 2.458862 1.324983 22 6 0 2.411235 -1.234806 2.402463 23 6 0 -5.660629 -0.748166 -1.155025 24 6 0 3.942454 -0.572230 0.492002 25 6 0 -2.835245 3.584360 -0.383851 26 6 0 5.139125 -0.645833 1.221784 27 6 0 3.981911 -0.108064 -0.832024 28 6 0 6.341862 -0.258884 0.652613 29 6 0 5.179300 0.280048 -1.412974 30 6 0 6.366932 0.207637 -0.670670 31 6 0 7.604546 0.605907 -1.262787 32 1 0 -1.531695 -2.009325 1.068486 33 1 0 -0.329681 1.063315 1.196400 34 1 0 -1.763214 0.383643 2.000265 35 1 0 -0.133372 -2.135615 -1.652292 36 1 0 -1.793940 -2.674861 -1.328524 37 1 0 -0.424951 -3.511915 -0.571101 38 1 0 -0.984559 1.224251 -1.279148 39 1 0 -2.686338 0.080439 -2.518308 40 1 0 -5.988809 -1.266215 0.920310 41 1 0 -5.089215 -0.205165 -3.151712 42 1 0 -3.685195 2.035963 2.223801 43 1 0 3.094479 -1.210512 3.240058 44 1 0 -2.900070 4.327750 -1.166267 45 1 0 5.136996 -1.019441 2.240750 46 1 0 3.056244 -0.054351 -1.394951 47 1 0 7.263711 -0.320136 1.221975 48 1 0 5.202754 0.640918 -2.436295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998367 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686939 3.058257 4.819713 7 N 5.870434 4.594914 6.344750 2.787847 1.350815 8 N 7.094313 4.641358 5.845244 4.734813 2.188177 9 N 9.345412 12.815771 15.676610 9.420781 11.088916 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373022 2.395639 3.814175 12 C 3.593838 2.915783 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112568 6.391455 2.828923 4.996973 15 C 1.749286 4.155696 7.834307 2.983364 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254458 9.944074 4.298829 5.637179 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513155 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143154 5.040681 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079524 6.601711 25 C 7.016878 5.123135 6.190616 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453743 7.751399 27 C 4.966722 8.026114 10.984007 4.781706 6.661530 28 C 6.077430 9.993783 13.481186 7.369583 8.772065 29 C 6.285473 9.386916 12.191237 5.952836 7.821781 30 C 6.759674 10.293582 13.391769 7.157077 8.805795 31 C 8.184272 11.679876 14.638366 8.381192 10.045625 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242711 3.883172 7.410619 2.565366 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960452 6.932770 2.532555 5.180698 36 H 4.822498 3.921072 5.456998 3.124471 5.120378 37 H 3.893425 4.634320 7.088420 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834336 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779748 3.089603 5.748984 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612437 44 H 7.958815 6.123919 6.627224 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959599 8.008243 46 H 4.892907 7.391565 10.046691 3.844943 5.982893 47 H 6.781244 10.861348 14.483855 8.413122 9.690659 48 H 7.109330 9.854711 12.292002 6.109316 8.119376 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705942 12.821569 0.000000 10 C 3.190637 2.945205 4.382876 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570210 2.419505 3.596732 10.381883 1.549781 13 C 4.631071 3.311404 4.125342 11.732351 1.531776 14 C 3.005327 5.364983 6.865021 10.069389 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500763 4.151339 4.295950 12.857704 2.570216 17 C 5.440478 3.593330 4.419223 12.084300 2.544848 18 C 1.375787 5.981899 7.792355 6.859242 4.381874 19 C 6.831901 5.041405 4.743089 14.145607 3.860762 20 C 6.782831 4.580414 4.854476 13.433752 3.839953 21 C 6.063984 2.199277 1.324018 12.357184 3.507060 22 C 2.314894 6.420804 7.942124 7.768188 4.752868 23 C 7.360571 5.196236 4.986551 14.383587 4.326882 24 C 2.448881 6.707906 8.676406 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829851 4.039280 26 C 3.734635 7.908863 9.797708 4.832220 6.781079 27 C 2.827770 6.492985 8.628837 4.832619 5.528868 28 C 4.870018 8.770227 10.740963 3.509771 7.875785 29 C 4.211876 7.512664 9.682242 3.509991 6.822335 30 C 5.063325 8.595680 10.690746 2.592111 7.896370 31 C 6.457771 9.730015 11.842450 1.163507 9.212532 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997237 2.717272 4.209217 9.414403 2.165401 34 H 4.020370 3.298785 3.917583 11.044466 2.202767 35 H 2.764021 5.292034 7.051114 9.268219 2.818814 36 H 4.039420 5.459980 6.747356 11.021159 2.763028 37 H 3.252515 6.374582 7.829927 10.138465 3.497047 38 H 3.751707 1.945939 4.034375 9.612817 1.929712 39 H 5.198542 3.498032 4.753672 11.357116 2.708862 40 H 7.576368 5.866063 5.271758 15.004221 4.724331 41 H 7.518579 5.170311 5.458691 13.820468 4.711520 42 H 6.401231 3.227051 2.154068 12.969392 3.907832 43 H 3.358744 7.255673 8.681536 7.738359 5.765997 44 H 7.142053 2.102564 2.149592 12.017254 4.873372 45 H 4.093719 8.330619 10.071036 5.636205 7.081812 46 H 2.451903 5.724670 7.913703 5.653692 4.736434 47 H 5.836862 9.731900 11.644286 3.490803 8.861386 48 H 4.845708 7.640623 9.859598 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402286 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521675 24 C 4.924325 5.525305 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678337 8.287731 6.582860 4.722098 27 C 5.200116 5.759680 6.970136 5.365701 4.115425 28 C 7.343975 7.804673 9.381881 7.655479 5.970184 29 C 6.561702 7.031643 8.235474 6.632364 5.500952 30 C 7.521938 7.961425 9.361829 7.679707 6.298334 31 C 8.895119 9.284006 10.655556 8.982831 7.708570 32 H 1.094815 2.806990 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131041 3.612735 4.906708 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623025 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567080 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798236 7.183157 6.978520 45 H 6.339614 6.865945 8.569699 6.883052 4.849197 46 H 4.546124 5.144348 6.109921 4.615875 3.708376 47 H 8.285435 8.716948 10.374166 8.627448 6.868296 48 H 7.026930 7.458871 8.474972 6.967864 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091331 6.838654 4.145975 4.710838 22 C 6.647815 7.242810 1.373360 8.010553 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085137 25 C 4.601334 4.081839 7.278765 5.196787 4.729748 26 C 9.105951 9.076190 2.508231 10.472749 10.449035 27 C 8.052224 7.459986 2.478453 9.349480 8.834831 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368412 8.618611 3.758438 10.645427 9.979154 30 C 10.413030 9.855470 4.267171 11.730554 11.230192 31 C 11.752571 11.064295 5.695749 13.053181 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610854 5.446873 5.718830 34 H 2.909497 4.161984 4.710934 4.189727 5.156943 35 H 4.552303 3.809455 4.074757 5.574070 4.968760 36 H 3.364309 2.985235 5.339777 4.150923 3.836322 37 H 4.554217 4.615819 4.323926 5.523071 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346045 4.591604 7.107787 3.979089 5.090566 43 H 7.566525 8.278672 2.219612 8.920999 9.547906 44 H 5.482122 4.606840 7.994553 5.956907 5.141092 45 H 9.245342 9.484006 2.740934 10.617536 10.833429 46 H 7.273107 6.486974 2.665757 8.524218 7.850021 47 H 11.233635 11.093889 4.655401 12.600033 12.476177 48 H 9.695564 8.687905 4.628098 10.914050 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857946 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229558 7.998848 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168597 27 C 7.979824 3.768086 9.669159 1.403586 7.765853 28 C 10.001072 4.411828 12.147705 2.425106 10.003203 29 C 9.135338 4.951214 10.891639 2.425923 8.729863 30 C 10.085429 5.212708 12.075196 2.799659 9.806354 31 C 11.320519 6.617609 13.334541 4.228263 10.891875 32 H 4.797424 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628426 3.889821 34 H 2.645932 4.495238 5.140689 5.978561 4.132535 35 H 6.304372 4.871090 5.720390 4.863592 6.451912 36 H 5.961848 5.803233 4.323602 6.375076 6.415183 37 H 6.875981 4.698005 5.949084 5.370862 7.496779 38 H 3.671569 5.579663 5.076560 5.535321 3.129969 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635723 8.529859 2.164046 9.964690 5.930757 41 H 5.521436 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920716 4.803142 8.245170 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778038 8.577867 1.081206 45 H 9.134319 2.739033 11.322260 2.164496 9.572885 46 H 7.321268 4.028630 8.747731 2.148060 6.998012 47 H 10.884309 5.077075 13.148075 3.409861 10.945898 48 H 9.437123 5.892749 11.026527 3.411013 8.802603 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729718 4.906777 6.823005 6.145829 7.004481 34 H 7.021975 6.424180 8.241435 7.736887 8.559447 35 H 6.187001 4.660403 7.124841 5.840991 6.979137 36 H 7.660836 6.339985 8.715109 7.573948 8.679942 37 H 6.510591 5.574470 7.607197 6.818751 7.744330 38 H 6.873964 5.161474 7.720611 6.237194 7.446353 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149290 10.189565 12.374644 11.513548 12.544631 41 H 11.132861 9.363530 12.047626 10.425979 11.728992 42 H 9.277106 8.527569 10.405615 9.741080 10.619133 43 H 2.927946 4.311006 4.259807 5.312151 5.292815 44 H 9.750281 8.194500 10.476586 9.039966 10.153732 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319181 3.301866 0.000000 34 H 9.922289 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520644 1.775697 37 H 9.050288 2.484130 4.905697 4.855743 1.774315 38 H 8.611350 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621860 3.489773 40 H 13.894245 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806980 6.570257 6.160507 5.525873 42 H 11.902084 4.726169 3.641575 2.544433 6.711304 43 H 6.626891 5.172553 4.590392 5.260760 5.933795 44 H 11.144882 6.857485 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942482 7.045521 6.646683 46 H 4.597876 5.562340 4.407807 5.911556 3.817268 47 H 2.673530 8.957459 7.718432 9.087706 8.140897 48 H 2.673378 8.041149 6.631948 8.262806 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131077 4.670171 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496995 5.225837 4.232033 43 H 6.849299 5.675189 6.556665 8.260943 9.374991 44 H 7.091291 8.242620 3.648784 4.462436 6.722094 45 H 7.969818 6.712241 7.409269 9.222956 11.206604 46 H 5.513236 4.975158 4.239849 5.852977 9.414989 47 H 9.700042 8.515755 8.756410 10.637370 13.289670 48 H 7.821463 7.238510 6.321559 7.909402 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411253 4.166685 9.274841 0.000000 45 H 11.589524 9.336318 2.281884 10.236925 0.000000 46 H 8.334113 7.931694 4.777183 7.398160 4.298749 47 H 13.104851 11.244261 4.716770 11.428429 2.459644 48 H 10.351439 10.132042 6.331950 8.992300 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054901044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512252305 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001218 -0.000001683 -0.000001351 2 9 0.000000822 -0.000001171 0.000001046 3 9 -0.000000623 0.000000898 0.000002583 4 8 -0.000000509 0.000000737 0.000000554 5 7 0.000000286 -0.000000507 0.000002322 6 7 0.000000112 -0.000000195 -0.000001378 7 7 -0.000000108 0.000000252 0.000002534 8 7 0.000000263 -0.000000524 0.000003997 9 7 -0.000000793 0.000001133 -0.000003255 10 6 -0.000000056 0.000000046 0.000000569 11 6 0.000000151 -0.000000240 -0.000000631 12 6 0.000000514 -0.000000749 0.000001165 13 6 -0.000000178 0.000000271 0.000001124 14 6 -0.000000377 0.000000571 -0.000001228 15 6 0.000000412 -0.000000589 -0.000001100 16 6 0.000000186 -0.000000317 0.000001197 17 6 -0.000000782 0.000001105 0.000001431 18 6 0.000000551 -0.000000669 -0.000001787 19 6 0.000000075 -0.000000149 0.000001760 20 6 -0.000000957 0.000001326 0.000001934 21 6 0.000000544 -0.000000839 0.000003064 22 6 0.000001071 -0.000001549 -0.000001824 23 6 -0.000000522 0.000000676 0.000002147 24 6 0.000000244 -0.000000303 -0.000002124 25 6 -0.000000157 0.000000221 0.000003576 26 6 0.000000530 -0.000000764 -0.000002701 27 6 -0.000000365 0.000000525 -0.000001817 28 6 0.000000314 -0.000000389 -0.000003001 29 6 -0.000000626 0.000000913 -0.000002131 30 6 -0.000000311 0.000000444 -0.000002707 31 6 -0.000000526 0.000000858 -0.000003026 32 1 0.000000503 -0.000000707 -0.000000562 33 1 0.000000547 -0.000000782 0.000000854 34 1 0.000000912 -0.000001295 0.000001063 35 1 -0.000000728 0.000001039 -0.000001275 36 1 -0.000000569 0.000000825 -0.000000874 37 1 -0.000000228 0.000000351 -0.000002031 38 1 -0.000000586 0.000000811 0.000001258 39 1 -0.000001128 0.000001590 0.000001283 40 1 0.000000443 -0.000000638 0.000001911 41 1 -0.000001410 0.000001979 0.000002184 42 1 0.000001015 -0.000001454 0.000002967 43 1 0.000001479 -0.000002072 -0.000002142 44 1 -0.000000542 0.000000718 0.000004106 45 1 0.000001031 -0.000001414 -0.000002936 46 1 -0.000000621 0.000000894 -0.000001391 47 1 0.000000569 -0.000000753 -0.000003445 48 1 -0.000001091 0.000001569 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001412 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 0.000000017 Search for a local minimum. Step number 164 out of a maximum of 270 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 164 DE= -2.96D-11 DEPred=-4.70D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.97945216D-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: 0.79136 0.20864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000881 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 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0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.651467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634593 2.626970 2 9 0 -3.562402 -1.015004 1.752418 3 9 0 -6.953960 -0.905614 -1.479330 4 8 0 -0.769886 0.274432 -1.204630 5 7 0 -2.137353 1.986084 0.763354 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854326 2.696423 -0.350205 8 7 0 -3.725110 3.485995 0.631384 9 7 0 8.612481 0.930546 -1.744897 10 6 0 -1.497533 -0.216572 -0.102429 11 6 0 -0.873331 -1.583185 0.304557 12 6 0 -1.380413 0.793585 1.067053 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802348 -2.536698 -0.889504 15 6 0 0.488940 -1.406932 0.914055 16 6 0 -3.934270 -0.801761 0.468429 17 6 0 -3.417882 -0.209599 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972019 0.160023 20 6 0 -4.752572 -0.369360 -2.133836 21 6 0 -3.259357 2.458857 1.324987 22 6 0 2.411236 -1.234798 2.402463 23 6 0 -5.660626 -0.748168 -1.155030 24 6 0 3.942457 -0.572230 0.492002 25 6 0 -2.835255 3.584360 -0.383842 26 6 0 5.139126 -0.645825 1.221786 27 6 0 3.981915 -0.108075 -0.832029 28 6 0 6.341864 -0.258880 0.652613 29 6 0 5.179305 0.280032 -1.412981 30 6 0 6.366936 0.207629 -0.670675 31 6 0 7.604551 0.605894 -1.262792 32 1 0 -1.531692 -2.009324 1.068486 33 1 0 -0.329686 1.063319 1.196407 34 1 0 -1.763218 0.383642 2.000269 35 1 0 -0.133370 -2.135606 -1.652293 36 1 0 -1.793937 -2.674856 -1.328525 37 1 0 -0.424946 -3.511909 -0.571104 38 1 0 -0.984561 1.224259 -1.279141 39 1 0 -2.686335 0.080447 -2.518306 40 1 0 -5.988808 -1.266224 0.920303 41 1 0 -5.089210 -0.205160 -3.151715 42 1 0 -3.685207 2.035953 2.223802 43 1 0 3.094480 -1.210503 3.240059 44 1 0 -2.900080 4.327752 -1.166257 45 1 0 5.136995 -1.019423 2.240755 46 1 0 3.056249 -0.054368 -1.394958 47 1 0 7.263712 -0.320127 1.221977 48 1 0 5.202761 0.640892 -2.436305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546381 4.266723 6.301646 0.000000 5 N 4.998363 3.466344 6.049070 2.944943 0.000000 6 N 2.562184 5.332403 8.686939 3.058258 4.819719 7 N 5.870429 4.594914 6.344750 2.787848 1.350815 8 N 7.094309 4.641356 5.845239 4.734811 2.188177 9 N 9.345412 12.815777 15.676610 9.420785 11.088933 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391453 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254461 9.944075 4.298828 5.637184 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883526 3.513153 5.730091 4.167510 1.340834 22 C 1.712618 6.012921 10.143154 5.040678 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601719 25 C 7.016873 5.123134 6.190613 3.986861 2.087489 26 C 4.703081 8.725505 12.393799 6.453742 7.751404 27 C 4.966722 8.026120 10.984008 4.781711 6.661547 28 C 6.077430 9.993786 13.481186 7.369583 8.772073 29 C 6.285474 9.386922 12.191238 5.952841 7.821799 30 C 6.759674 10.293587 13.391769 7.157080 8.805809 31 C 8.184272 11.679881 14.638367 8.381196 10.045641 32 H 2.797566 2.362248 6.091841 3.311034 4.052557 33 H 3.242706 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292314 6.380720 3.357084 2.058581 35 H 4.400370 4.960449 6.932766 2.532555 5.180698 36 H 4.822500 3.921069 5.456995 3.124473 5.120377 37 H 3.893429 4.634319 7.088418 3.854441 5.911095 38 H 5.145698 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834336 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779745 3.089599 5.748978 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612436 44 H 7.958810 6.123918 6.627222 4.579149 3.128667 45 H 4.435731 8.713094 12.650818 6.959597 8.008242 46 H 4.892908 7.391571 10.046692 3.844950 5.982914 47 H 6.781244 10.861351 14.483855 8.413122 9.690664 48 H 7.109331 9.854717 12.292003 6.109323 8.119399 6 7 8 9 10 6 N 0.000000 7 N 5.116449 0.000000 8 N 6.984069 2.255388 0.000000 9 N 7.602850 10.705959 12.821591 0.000000 10 C 3.190639 2.945206 4.382874 10.306599 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381896 1.549781 13 C 4.631073 3.311404 4.125339 11.732355 1.531776 14 C 3.005325 5.364984 6.865018 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295946 12.857708 2.570216 17 C 5.440478 3.593329 4.419219 12.084301 2.544848 18 C 1.375787 5.981903 7.792360 6.859242 4.381875 19 C 6.831902 5.041406 4.743085 14.145610 3.860762 20 C 6.782831 4.580414 4.854470 13.433752 3.839953 21 C 6.063991 2.199277 1.324018 12.357203 3.507058 22 C 2.314894 6.420802 7.942125 7.768189 4.752867 23 C 7.360571 5.196236 4.986545 14.383589 4.326882 24 C 2.448881 6.707913 8.676416 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829871 4.039279 26 C 3.734635 7.908866 9.797714 4.832220 6.781080 27 C 2.827769 6.493002 8.628856 4.832619 5.528874 28 C 4.870019 8.770234 10.740973 3.509771 7.875787 29 C 4.211875 7.512683 9.682264 3.509991 6.822341 30 C 5.063325 8.595693 10.690764 2.592111 7.896374 31 C 6.457771 9.730030 11.842470 1.163507 9.212537 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997245 2.717272 4.209218 9.414417 2.165401 34 H 4.020376 3.298785 3.917583 11.044479 2.202767 35 H 2.764019 5.292034 7.051112 9.268214 2.818814 36 H 4.039418 5.459981 6.747352 11.021154 2.763029 37 H 3.252511 6.374583 7.829924 10.138456 3.497047 38 H 3.751710 1.945940 4.034374 9.612825 1.929712 39 H 5.198542 3.498032 4.753668 11.357116 2.708862 40 H 7.576369 5.866063 5.271753 15.004224 4.724331 41 H 7.518578 5.170311 5.458685 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969412 3.907830 43 H 3.358744 7.255670 8.681537 7.738360 5.765995 44 H 7.142058 2.102564 2.149592 12.017275 4.873371 45 H 4.093720 8.330616 10.071036 5.636205 7.081811 46 H 2.451902 5.724693 7.913726 5.653692 4.736441 47 H 5.836862 9.731904 11.644293 3.490803 8.861388 48 H 4.845707 7.640648 9.859625 3.491151 7.146759 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828859 20 C 4.740004 4.792659 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401641 5.991363 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153828 6.678341 8.287732 6.582860 4.722099 27 C 5.200115 5.759694 6.970139 5.365695 4.115424 28 C 7.343975 7.804679 9.381882 7.655478 5.970184 29 C 6.561701 7.031658 8.235477 6.632357 5.500952 30 C 7.521938 7.961435 9.361832 7.679703 6.298334 31 C 8.895119 9.284018 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075423 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710858 6.238004 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978520 45 H 6.339615 6.865944 8.569699 6.883055 4.849198 46 H 4.546123 5.144365 6.109925 4.615865 3.708375 47 H 8.285436 8.716952 10.374167 8.627448 6.868297 48 H 7.026929 7.458888 8.474977 6.967854 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091327 6.838660 4.145971 4.710834 22 C 6.647816 7.242809 1.373360 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085137 25 C 4.601332 4.081836 7.278769 5.196785 4.729745 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052228 7.459988 2.478453 9.349483 8.834831 28 C 10.292112 10.056603 3.777495 11.648709 11.439538 29 C 9.368416 8.618612 3.758438 10.645430 9.979155 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053184 12.426115 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610860 5.446873 5.718829 34 H 2.909498 4.161984 4.710939 4.189727 5.156944 35 H 4.552301 3.809452 4.074756 5.574066 4.968756 36 H 3.364306 2.985235 5.339776 4.150920 3.836321 37 H 4.554216 4.615819 4.323924 5.523070 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346041 4.591599 7.107794 3.979084 5.090561 43 H 7.566526 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606837 7.994557 5.956906 5.141089 45 H 9.245343 9.484005 2.740934 10.617537 10.833429 46 H 7.273112 6.486976 2.665757 8.524222 7.850022 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695569 8.687907 4.628098 10.914053 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857956 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229556 7.998857 0.000000 26 C 8.954564 3.030226 11.058679 1.403573 9.168601 27 C 7.979842 3.768087 9.669160 1.403586 7.765871 28 C 10.001081 4.411828 12.147705 2.425106 10.003211 29 C 9.135358 4.951215 10.891641 2.425923 8.729884 30 C 10.085445 5.212708 12.075197 2.799659 9.806370 31 C 11.320538 6.617610 13.334542 4.228263 10.891894 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774727 6.101612 4.628435 3.889821 34 H 2.645932 4.495239 5.140690 5.978569 4.132535 35 H 6.304370 4.871091 5.720386 4.863590 6.451911 36 H 5.961844 5.803234 4.323599 6.375074 6.415182 37 H 6.875979 4.698007 5.949082 5.370857 7.496778 38 H 3.671569 5.579660 5.076560 5.535324 3.129969 39 H 4.555885 7.206183 3.375134 7.309502 4.105547 40 H 4.635719 8.529861 2.164046 9.964692 5.930755 41 H 5.521432 9.389662 2.146654 9.745892 5.205948 42 H 1.080770 6.920719 4.803136 8.245181 3.149570 43 H 7.583069 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778036 8.577876 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572883 46 H 7.321289 4.028630 8.747733 2.148060 6.998036 47 H 10.884316 5.077075 13.148076 3.409861 10.945903 48 H 9.437147 5.892750 11.026528 3.411013 8.802630 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729723 4.906793 6.823012 6.145846 7.004494 34 H 7.021979 6.424193 8.241442 7.736901 8.559458 35 H 6.187002 4.660396 7.124841 5.840984 6.979133 36 H 7.660837 6.339980 8.715108 7.573942 8.679938 37 H 6.510590 5.574459 7.607193 6.818739 7.744322 38 H 6.873964 5.161483 7.720613 6.237204 7.446359 39 H 8.703655 6.880744 9.574876 7.945431 9.240759 40 H 11.149292 10.189568 12.374647 11.513552 12.544635 41 H 11.132859 9.363530 12.047624 10.425978 11.728991 42 H 9.277113 8.527586 10.405626 9.741100 10.619149 43 H 2.927945 4.311007 4.259808 5.312153 5.292816 44 H 9.750285 8.194518 10.476593 9.039987 10.153748 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319195 3.301865 0.000000 34 H 9.922301 2.578392 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726967 0.000000 36 H 9.954859 2.501473 4.742707 4.520644 1.775697 37 H 9.050279 2.484130 4.905698 4.855743 1.774315 38 H 8.611357 4.033207 2.565756 3.473827 3.486038 39 H 10.380498 4.308761 4.507652 4.621860 3.489771 40 H 13.894249 4.521066 6.126065 4.663046 6.454474 41 H 12.859137 5.806982 6.570257 6.160507 5.525870 42 H 11.902102 4.726166 3.641576 2.544433 6.711301 43 H 6.626892 5.172554 4.590391 5.260761 5.933796 44 H 11.144901 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842917 5.942481 7.045521 6.646687 46 H 4.597876 5.562339 4.407828 5.911571 3.817256 47 H 2.673530 8.957459 7.718437 9.087711 8.140898 48 H 2.673378 8.041148 6.631968 8.262822 6.066128 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131079 4.670171 2.395803 0.000000 40 H 4.963710 6.182553 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195777 7.015666 4.496994 5.225834 4.232028 43 H 6.849300 5.675190 6.556661 8.260941 9.374993 44 H 7.091291 8.242619 3.648784 4.462434 6.722093 45 H 7.969821 6.712245 7.409266 9.222954 11.206606 46 H 5.513228 4.975142 4.239863 5.852979 9.414993 47 H 9.700042 8.515754 8.756410 10.637369 13.289673 48 H 7.821454 7.238495 6.321573 7.909403 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990826 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411250 4.166685 9.274838 0.000000 45 H 11.589523 9.336319 2.281883 10.236923 0.000000 46 H 8.334113 7.931714 4.777184 7.398184 4.298749 47 H 13.104850 11.244269 4.716770 11.428434 2.459644 48 H 10.351439 10.132066 6.331952 8.992329 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053836705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511187843 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001244 -0.000001693 -0.000001386 2 9 0.000000818 -0.000001166 0.000001077 3 9 -0.000000655 0.000000899 0.000002576 4 8 -0.000000520 0.000000731 0.000000515 5 7 0.000000114 -0.000000517 0.000002490 6 7 0.000000181 -0.000000123 -0.000001465 7 7 -0.000000048 0.000000208 0.000002424 8 7 0.000000330 -0.000000577 0.000004126 9 7 -0.000000752 0.000001175 -0.000003273 10 6 -0.000000083 -0.000000011 0.000000601 11 6 0.000000086 -0.000000194 -0.000000672 12 6 0.000000541 -0.000000757 0.000001152 13 6 -0.000000231 0.000000261 0.000001111 14 6 -0.000000380 0.000000549 -0.000001237 15 6 0.000000387 -0.000000629 -0.000000977 16 6 0.000000150 -0.000000301 0.000001057 17 6 -0.000000708 0.000001088 0.000001530 18 6 0.000000493 -0.000000705 -0.000001774 19 6 0.000000138 -0.000000131 0.000001791 20 6 -0.000000967 0.000001324 0.000001913 21 6 0.000000603 -0.000000832 0.000003022 22 6 0.000001035 -0.000001576 -0.000001757 23 6 -0.000000509 0.000000676 0.000002203 24 6 0.000000288 -0.000000294 -0.000002139 25 6 -0.000000232 0.000000280 0.000003537 26 6 0.000000608 -0.000000784 -0.000002683 27 6 -0.000000344 0.000000574 -0.000001895 28 6 0.000000319 -0.000000345 -0.000003162 29 6 -0.000000448 0.000000926 -0.000002026 30 6 -0.000000213 0.000000500 -0.000002790 31 6 -0.000000844 0.000000733 -0.000002872 32 1 0.000000525 -0.000000706 -0.000000560 33 1 0.000000555 -0.000000767 0.000000862 34 1 0.000000914 -0.000001295 0.000001049 35 1 -0.000000725 0.000001040 -0.000001272 36 1 -0.000000554 0.000000829 -0.000000867 37 1 -0.000000228 0.000000349 -0.000002029 38 1 -0.000000573 0.000000827 0.000001254 39 1 -0.000001129 0.000001576 0.000001280 40 1 0.000000441 -0.000000627 0.000001903 41 1 -0.000001420 0.000001977 0.000002160 42 1 0.000001046 -0.000001411 0.000002910 43 1 0.000001485 -0.000002069 -0.000002158 44 1 -0.000000534 0.000000726 0.000004084 45 1 0.000001018 -0.000001443 -0.000002933 46 1 -0.000000642 0.000000904 -0.000001384 47 1 0.000000541 -0.000000775 -0.000003441 48 1 -0.000001123 0.000001579 -0.000001879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004126 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000043 Search for a local minimum. Step number 165 out of a maximum of 270 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 165 DE= -4.55D-12 DEPred=-2.65D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.63311257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005047 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.675664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634651 2.626961 2 9 0 -3.562392 -1.014971 1.752434 3 9 0 -6.953981 -0.905590 -1.479281 4 8 0 -0.769891 0.274387 -1.204665 5 7 0 -2.137315 1.986083 0.763315 6 7 0 1.555949 -1.069005 0.257762 7 7 0 -1.854298 2.696401 -0.350261 8 7 0 -3.725041 3.486027 0.631362 9 7 0 8.612452 0.930646 -1.744854 10 6 0 -1.497531 -0.216594 -0.102447 11 6 0 -0.873340 -1.583206 0.304553 12 6 0 -1.380386 0.793578 1.067019 13 6 0 -2.971694 -0.418620 -0.466270 14 6 0 -0.802362 -2.536733 -0.889499 15 6 0 0.488932 -1.406959 0.914051 16 6 0 -3.934269 -0.801744 0.468445 17 6 0 -3.417896 -0.209626 -1.772297 18 6 0 2.655404 -0.964885 1.078216 19 6 0 -5.274560 -0.971989 0.160056 20 6 0 -4.752593 -0.369376 -2.133819 21 6 0 -3.259295 2.458888 1.324967 22 6 0 2.411231 -1.234846 2.402458 23 6 0 -5.660641 -0.748155 -1.154998 24 6 0 3.942444 -0.572230 0.492008 25 6 0 -2.835208 3.584358 -0.383888 26 6 0 5.139120 -0.645869 1.221778 27 6 0 3.981892 -0.108008 -0.832000 28 6 0 6.341854 -0.258899 0.652615 29 6 0 5.179279 0.280123 -1.412942 30 6 0 6.366915 0.207678 -0.670649 31 6 0 7.604526 0.605970 -1.262757 32 1 0 -1.531704 -2.009332 1.068485 33 1 0 -0.329654 1.063300 1.196360 34 1 0 -1.763187 0.383650 2.000243 35 1 0 -0.133375 -2.135657 -1.652288 36 1 0 -1.793951 -2.674883 -1.328523 37 1 0 -0.424974 -3.511945 -0.571086 38 1 0 -0.984556 1.224215 -1.279186 39 1 0 -2.686353 0.080398 -2.518317 40 1 0 -5.988809 -1.266172 0.920348 41 1 0 -5.089238 -0.205190 -3.151698 42 1 0 -3.685134 2.036007 2.223798 43 1 0 3.094477 -1.210561 3.240052 44 1 0 -2.900035 4.327740 -1.166312 45 1 0 5.136995 -1.019522 2.240727 46 1 0 3.056221 -0.054269 -1.394918 47 1 0 7.263706 -0.320180 1.221967 48 1 0 5.202727 0.641037 -2.436247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546408 4.266724 6.301644 0.000000 5 N 4.998390 3.466342 6.049073 2.944945 0.000000 6 N 2.562184 5.332389 8.686939 3.058255 4.819683 7 N 5.870464 4.594909 6.344745 2.787848 1.350815 8 N 7.094332 4.641362 5.845269 4.734822 2.188177 9 N 9.345410 12.815743 15.676611 9.420767 11.088839 10 C 3.816035 2.888190 5.669500 1.409044 2.451664 11 C 2.840376 3.106485 6.373023 2.395640 3.814174 12 C 3.593860 2.915783 6.358913 2.408903 1.444730 13 C 4.998082 2.372173 4.137866 2.423515 2.826776 14 C 3.952690 4.112582 6.391470 2.828918 4.996975 15 C 1.749285 4.155690 7.834307 2.983374 4.293323 16 C 5.234477 1.353656 3.594868 3.737733 3.329861 17 C 6.232855 3.618451 3.615815 2.751074 3.590315 18 C 2.536819 6.254443 9.944073 4.298836 5.637156 19 C 6.553958 2.338597 2.347826 4.869082 4.353898 20 C 7.393723 4.115377 2.358401 4.140008 4.558646 21 C 5.883546 3.513160 5.730115 4.167519 1.340834 22 C 1.712618 6.012906 10.143150 5.040701 5.809513 23 C 7.505218 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622811 11.078320 5.079524 6.601670 25 C 7.016905 5.123133 6.190623 3.986869 2.087490 26 C 4.703081 8.725487 12.393799 6.453751 7.751378 27 C 4.966721 8.026089 10.984008 4.781689 6.661452 28 C 6.077429 9.993764 13.481187 7.369586 8.772029 29 C 6.285472 9.386888 12.191239 5.952817 7.821697 30 C 6.759672 10.293558 13.391770 7.157068 8.805731 31 C 8.184270 11.679849 14.638368 8.381180 10.045554 32 H 2.797561 2.362251 6.091834 3.311034 4.052559 33 H 3.242743 3.883171 7.410620 2.565369 2.075258 34 H 3.292190 2.292310 6.380719 3.357084 2.058581 35 H 4.400355 4.960465 6.932796 2.532554 5.180700 36 H 4.822489 3.921095 5.457017 3.124457 5.120380 37 H 3.893403 4.634329 7.088430 3.854439 5.911095 38 H 5.145730 4.566170 6.341146 0.976631 2.465990 39 H 6.426542 4.495174 4.501601 2.331552 3.834343 40 H 6.972092 2.577396 2.611474 5.841756 5.043395 41 H 8.346444 5.199761 2.600923 4.762110 5.370555 42 H 5.779756 3.089614 5.749013 4.832836 2.128672 43 H 2.449533 6.823867 11.105702 6.074037 6.612443 44 H 7.958844 6.123917 6.627229 4.579155 3.128668 45 H 4.435731 8.713081 12.650816 6.959615 8.008246 46 H 4.892906 7.391536 10.046691 3.844912 5.982794 47 H 6.781244 10.861332 14.483856 8.413129 9.690635 48 H 7.109329 9.854680 12.292004 6.109287 8.119271 6 7 8 9 10 6 N 0.000000 7 N 5.116420 0.000000 8 N 6.984035 2.255387 0.000000 9 N 7.602849 10.705870 12.821471 0.000000 10 C 3.190625 2.945205 4.382885 10.306571 0.000000 11 C 2.483552 4.439154 5.825473 10.024957 1.556564 12 C 3.570179 2.419506 3.596733 10.381823 1.549781 13 C 4.631066 3.311402 4.125360 11.732338 1.531777 14 C 3.005338 5.364982 6.865035 10.069413 2.546715 15 C 1.297479 4.891500 6.463652 8.861476 2.529085 16 C 5.500755 4.151334 4.295963 12.857686 2.570217 17 C 5.440479 3.593330 4.419250 12.084298 2.544848 18 C 1.375787 5.981887 7.792328 6.859241 4.381869 19 C 6.831897 5.041399 4.743106 14.145594 3.860762 20 C 6.782833 4.580412 4.854506 13.433755 3.839953 21 C 6.063953 2.199276 1.324018 12.357091 3.507068 22 C 2.314894 6.420818 7.942120 7.768185 4.752874 23 C 7.360571 5.196231 4.986575 14.383585 4.326882 24 C 2.448881 6.707875 8.676359 5.391768 5.483902 25 C 6.430223 1.323550 1.353589 11.829766 4.039285 26 C 3.734633 7.908853 9.797679 4.832220 6.781075 27 C 2.827773 6.492912 8.628751 4.832618 5.528844 28 C 4.870017 8.770203 10.740917 3.509771 7.875776 29 C 4.211878 7.512582 9.682144 3.509990 6.822309 30 C 5.063325 8.595623 10.690668 2.592111 7.896351 31 C 6.457771 9.729949 11.842361 1.163507 9.212511 32 H 3.327925 4.925528 5.933024 10.929879 2.141533 33 H 2.997197 2.717277 4.209214 9.414330 2.165402 34 H 4.020337 3.298786 3.917583 11.044404 2.202765 35 H 2.764028 5.292035 7.051131 9.268241 2.818817 36 H 4.039427 5.459975 6.747376 11.021180 2.763026 37 H 3.252537 6.374581 7.829938 10.138512 3.497047 38 H 3.751697 1.945940 4.034383 9.612783 1.929711 39 H 5.198544 3.498036 4.753700 11.357120 2.708861 40 H 7.576362 5.866056 5.271770 15.004205 4.724332 41 H 7.518584 5.170311 5.458723 13.820480 4.711521 42 H 6.401198 3.227050 2.154067 12.969296 3.907843 43 H 3.358744 7.255692 8.681534 7.738353 5.766004 44 H 7.142033 2.102564 2.149592 12.017168 4.873376 45 H 4.093714 8.330635 10.071034 5.636206 7.081814 46 H 2.451909 5.724569 7.913597 5.653691 4.736400 47 H 5.836860 9.731889 11.644252 3.490803 8.861381 48 H 4.845711 7.640515 9.859474 3.491150 7.146720 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061296 0.000000 15 C 1.502776 2.891386 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829236 4.486598 17 C 3.560168 3.635875 1.395881 3.610510 4.890131 18 C 3.665093 4.402263 5.860724 4.277704 2.217201 19 C 4.445808 4.370859 2.449835 4.852891 5.828855 20 C 4.740004 4.792662 2.440234 4.674408 6.151396 21 C 4.803389 2.523904 3.401660 5.991377 5.400262 22 C 3.912923 4.502695 6.154000 4.781115 2.437255 23 C 5.074037 5.063091 2.795241 5.183858 6.521674 24 C 4.924326 5.525269 6.981920 5.317989 3.577938 25 C 5.570153 3.465558 4.006151 6.469611 6.135780 26 C 6.153825 6.678317 8.287729 6.582860 4.722097 27 C 5.200119 5.759615 6.970122 5.365733 4.115427 28 C 7.343974 7.804641 9.381876 7.655485 5.970183 29 C 6.561705 7.031575 8.235459 6.632397 5.500954 30 C 7.521939 7.961372 9.361818 7.679727 6.298334 31 C 8.895120 9.283948 10.655544 8.982854 7.708570 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845156 1.092482 3.455547 4.187421 2.617625 34 H 2.745126 1.088800 2.861436 4.219292 3.075407 35 H 2.163787 4.186895 3.522912 1.090987 2.739409 36 H 2.169382 4.235550 2.687245 1.093196 3.442140 37 H 2.165134 4.704650 4.008171 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728878 39 H 3.744754 3.881857 2.131041 3.612734 4.906711 40 H 5.162145 5.049916 3.426957 5.638183 6.479274 41 H 5.623024 5.705322 3.426524 5.378750 7.006465 42 H 4.968741 2.862451 3.710883 6.238024 5.567070 43 H 4.949706 5.363119 7.152792 5.830718 3.498245 44 H 6.419519 4.448303 4.798242 7.183164 6.978523 45 H 6.339608 6.865944 8.569700 6.883037 4.849192 46 H 4.546130 5.144265 6.109902 4.615922 3.708380 47 H 8.285433 8.716926 10.374163 8.627447 6.868295 48 H 7.026935 7.458788 8.474954 6.967908 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619836 6.751357 0.000000 19 C 1.385809 2.786106 7.982945 0.000000 20 C 2.761951 1.391988 8.096309 2.428467 0.000000 21 C 3.438159 4.091353 6.838623 4.145990 4.710861 22 C 6.647809 7.242816 1.373360 8.010546 8.523334 23 C 2.370400 2.387672 8.613410 1.388714 1.387846 24 C 7.880092 7.709291 1.467750 9.231640 9.085141 25 C 4.601337 4.081853 7.278749 5.196789 4.729761 26 C 9.105943 9.076195 2.508231 10.472743 10.449040 27 C 8.052207 7.459984 2.478454 9.349468 8.834833 28 C 10.292099 10.056607 3.777494 11.648699 11.439543 29 C 9.368394 8.618608 3.758438 10.645415 9.979157 30 C 10.413014 9.855471 4.267171 11.730543 11.230196 31 C 11.752554 11.064295 5.695748 13.053169 12.426119 32 H 2.755111 3.855737 4.315419 3.988771 4.828905 33 H 4.123288 4.468838 3.610826 5.446873 5.718832 34 H 2.909495 4.161983 4.710905 4.189725 5.156943 35 H 4.552321 3.809472 4.074757 5.574091 4.968781 36 H 3.364329 2.985235 5.339779 4.150947 3.836330 37 H 4.554225 4.615821 4.323938 5.523081 5.571908 38 H 3.982403 2.867090 4.857861 5.029798 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650903 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346067 4.591630 7.107751 3.979115 5.090595 43 H 7.566519 8.278679 2.219612 8.920991 9.547910 44 H 5.482124 4.606853 7.994542 5.956908 5.141103 45 H 9.245337 9.484011 2.740933 10.617530 10.833434 46 H 7.273087 6.486968 2.665758 8.524205 7.850022 47 H 11.233627 11.093894 4.655401 12.600026 12.476184 48 H 9.695543 8.687900 4.628098 10.914036 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711880 8.834449 0.000000 24 C 7.857897 2.536434 9.744887 0.000000 25 C 2.089669 7.649417 5.229565 7.998812 0.000000 26 C 8.954526 3.030227 11.058678 1.403574 9.168582 27 C 7.979740 3.768084 9.669156 1.403586 7.765774 28 C 10.001024 4.411827 12.147704 2.425105 10.003171 29 C 9.135244 4.951212 10.891637 2.425922 8.729772 30 C 10.085353 5.212706 12.075194 2.799658 9.806287 31 C 11.320434 6.617607 13.334539 4.228262 10.891798 32 H 4.797431 4.233917 4.856188 5.688927 5.924347 33 H 3.247614 3.774732 6.101613 4.628379 3.889823 34 H 2.645931 4.495228 5.140688 5.978520 4.132535 35 H 6.304384 4.871083 5.720413 4.863601 6.451924 36 H 5.961866 5.803230 4.323620 6.375085 6.415190 37 H 6.875989 4.697999 5.949092 5.370887 7.496785 38 H 3.671575 5.579683 5.076558 5.535312 3.129976 39 H 4.555909 7.206195 3.375134 7.309509 4.105568 40 H 4.635734 8.529848 2.164046 9.964679 5.930756 41 H 5.521461 9.389669 2.146654 9.745902 5.205968 42 H 1.080770 6.920698 4.803171 8.245116 3.149570 43 H 7.583062 1.081193 9.807261 2.945889 8.443066 44 H 3.134988 8.478681 5.778043 8.577835 1.081206 45 H 9.134311 2.739035 11.322259 2.164496 9.572896 46 H 7.321166 4.028628 8.747727 2.148060 6.997909 47 H 10.884272 5.077075 13.148075 3.409861 10.945879 48 H 9.437008 5.892746 11.026523 3.411012 8.802484 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402400 0.000000 31 C 3.717290 3.717363 2.451732 2.451644 1.428604 32 H 6.810464 6.134054 8.076501 7.512415 8.386174 33 H 5.729694 4.906694 6.822968 6.145744 7.004417 34 H 7.021948 6.424116 8.241399 7.736820 8.559392 35 H 6.186996 4.660435 7.124843 5.841025 6.979155 36 H 7.660835 6.340011 8.715113 7.573976 8.679959 37 H 6.510598 5.574525 7.607214 6.818809 7.744370 38 H 6.873968 5.161434 7.720606 6.237151 7.446327 39 H 8.703665 6.880745 9.574886 7.945433 9.240765 40 H 11.149280 10.189551 12.374632 11.513534 12.544617 41 H 11.132870 9.363539 12.047637 10.425989 11.729003 42 H 9.277066 8.527484 10.405560 9.740986 10.619053 43 H 2.927947 4.311002 4.259806 5.312146 5.292810 44 H 9.750270 8.194422 10.476558 9.039875 10.153667 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319112 3.301870 0.000000 34 H 9.922230 2.578395 1.778530 0.000000 35 H 8.218477 3.061680 4.287966 4.726963 0.000000 36 H 9.954883 2.501475 4.742701 4.520648 1.775697 37 H 9.050331 2.484127 4.905692 4.855739 1.774316 38 H 8.611320 4.033207 2.565759 3.473827 3.486037 39 H 10.380503 4.308750 4.507655 4.621859 3.489785 40 H 13.894230 4.521064 6.126064 4.663043 6.454500 41 H 12.859150 5.806972 6.570261 6.160507 5.525895 42 H 11.901995 4.726180 3.641569 2.544433 6.711319 43 H 6.626886 5.172552 4.590403 5.260754 5.933786 44 H 11.144805 6.857487 4.779712 5.184144 7.047417 45 H 4.583158 6.842911 5.942483 7.045512 6.646663 46 H 4.597875 5.562345 4.407702 5.911479 3.817321 47 H 2.673530 8.957457 7.718406 9.087678 8.140892 48 H 2.673378 8.041154 6.631846 8.262727 6.066185 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982527 4.821384 0.000000 39 H 3.131065 4.670168 2.395804 0.000000 40 H 4.963741 6.182567 6.006873 4.954178 0.000000 41 H 4.503585 6.272922 4.732644 2.501318 4.303077 42 H 6.195809 7.015681 4.497001 5.225861 4.232055 43 H 6.849295 5.675180 6.556688 8.260955 9.374978 44 H 7.091296 8.242626 3.648790 4.462454 6.722092 45 H 7.969804 6.712225 7.409287 9.222966 11.206595 46 H 5.513275 4.975233 4.239787 5.852975 9.414974 47 H 9.700040 8.515762 8.756412 10.637380 13.289660 48 H 7.821501 7.238584 6.321500 7.909401 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990862 0.000000 43 H 10.432566 7.585255 0.000000 44 H 5.411268 4.166685 9.274859 0.000000 45 H 11.589532 9.336300 2.281891 10.236942 0.000000 46 H 8.334121 7.931596 4.777177 7.398058 4.298750 47 H 13.104862 11.244215 4.716770 11.428415 2.459645 48 H 10.351450 10.131931 6.331943 8.992178 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628218 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058814019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516165915 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3370 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2447 948. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001312 -0.000001736 -0.000001153 2 9 0.000000948 -0.000001141 0.000000971 3 9 -0.000000573 0.000000929 0.000002579 4 8 -0.000000531 0.000000974 0.000000803 5 7 0.000000670 -0.000000294 0.000001589 6 7 -0.000000203 -0.000000503 -0.000001118 7 7 -0.000000376 0.000000234 0.000002783 8 7 -0.000000158 -0.000000382 0.000003611 9 7 -0.000000698 0.000001105 -0.000003263 10 6 -0.000000114 0.000000370 0.000000383 11 6 0.000000418 -0.000000561 -0.000000474 12 6 0.000000248 -0.000000811 0.000001076 13 6 0.000000004 0.000000247 0.000001437 14 6 -0.000000394 0.000000783 -0.000001108 15 6 0.000000445 -0.000000351 -0.000001718 16 6 0.000000504 -0.000000307 0.000001439 17 6 -0.000000974 0.000001161 0.000001143 18 6 0.000000970 -0.000000444 -0.000001603 19 6 -0.000000291 -0.000000168 0.000001559 20 6 -0.000000854 0.000001332 0.000001927 21 6 0.000000483 -0.000000690 0.000003370 22 6 0.000001094 -0.000001456 -0.000002182 23 6 -0.000000574 0.000000612 0.000002106 24 6 -0.000000071 -0.000000409 -0.000002180 25 6 0.000000534 -0.000000139 0.000003692 26 6 0.000000278 -0.000000743 -0.000002751 27 6 -0.000000382 0.000000344 -0.000001396 28 6 0.000000455 -0.000000343 -0.000003071 29 6 -0.000000823 0.000000970 -0.000002328 30 6 -0.000000313 0.000000287 -0.000002419 31 6 -0.000000317 0.000001024 -0.000003185 32 1 0.000000378 -0.000000740 -0.000000556 33 1 0.000000523 -0.000000858 0.000000767 34 1 0.000000949 -0.000001236 0.000001191 35 1 -0.000000745 0.000001009 -0.000001294 36 1 -0.000000643 0.000000799 -0.000000930 37 1 -0.000000204 0.000000297 -0.000002059 38 1 -0.000000577 0.000000679 0.000001213 39 1 -0.000001176 0.000001604 0.000001252 40 1 0.000000452 -0.000000640 0.000001939 41 1 -0.000001352 0.000001964 0.000002306 42 1 0.000000901 -0.000001676 0.000003280 43 1 0.000001422 -0.000002110 -0.000002102 44 1 -0.000000606 0.000000686 0.000004196 45 1 0.000001065 -0.000001386 -0.000002961 46 1 -0.000000621 0.000000897 -0.000001393 47 1 0.000000547 -0.000000737 -0.000003491 48 1 -0.000001030 0.000001555 -0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000115 Search for a local minimum. Step number 166 out of a maximum of 270 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 166 DE= 3.64D-12 DEPred=-1.68D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.42793165D-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: 0.32732 0.67268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003327 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.889057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634610 2.626968 2 9 0 -3.562398 -1.014991 1.752424 3 9 0 -6.953966 -0.905607 -1.479315 4 8 0 -0.769887 0.274418 -1.204641 5 7 0 -2.137341 1.986084 0.763342 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725090 3.486004 0.631375 9 7 0 8.612472 0.930578 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304556 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536709 -0.889502 15 6 0 0.488937 -1.406940 0.914054 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259339 2.458866 1.324979 22 6 0 2.411235 -1.234812 2.402462 23 6 0 -5.660631 -0.748164 -1.155020 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584359 -0.383858 26 6 0 5.139125 -0.645844 1.221782 27 6 0 3.981907 -0.108050 -0.832018 28 6 0 6.341861 -0.258891 0.652612 29 6 0 5.179296 0.280065 -1.412967 30 6 0 6.366929 0.207644 -0.670666 31 6 0 7.604543 0.605918 -1.262781 32 1 0 -1.531696 -2.009326 1.068486 33 1 0 -0.329676 1.063314 1.196392 34 1 0 -1.763207 0.383646 2.000261 35 1 0 -0.133373 -2.135622 -1.652291 36 1 0 -1.793942 -2.674865 -1.328523 37 1 0 -0.424955 -3.511920 -0.571098 38 1 0 -0.984559 1.224245 -1.279155 39 1 0 -2.686341 0.080430 -2.518310 40 1 0 -5.988809 -1.266206 0.920318 41 1 0 -5.089219 -0.205172 -3.151710 42 1 0 -3.685186 2.035969 2.223799 43 1 0 3.094479 -1.210520 3.240057 44 1 0 -2.900066 4.327747 -1.166276 45 1 0 5.136997 -1.019462 2.240744 46 1 0 3.056239 -0.054329 -1.394942 47 1 0 7.263711 -0.320151 1.221971 48 1 0 5.202749 0.640946 -2.436284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998371 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686939 3.058257 4.819708 7 N 5.870440 4.594911 6.344749 2.787848 1.350815 8 N 7.094316 4.641355 5.845246 4.734814 2.188177 9 N 9.345411 12.815766 15.676610 9.420779 11.088903 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293328 16 C 5.234479 1.353656 3.594868 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558642 21 C 5.883533 3.513152 5.730097 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809512 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601704 25 C 7.016883 5.123132 6.190615 3.986863 2.087489 26 C 4.703081 8.725500 12.393799 6.453746 7.751398 27 C 4.966722 8.026109 10.984008 4.781703 6.661515 28 C 6.077430 9.993780 13.481186 7.369585 8.772061 29 C 6.285473 9.386910 12.191237 5.952832 7.821765 30 C 6.759673 10.293578 13.391769 7.157076 8.805785 31 C 8.184271 11.679871 14.638367 8.381190 10.045613 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960455 6.932774 2.532555 5.180699 36 H 4.822496 3.921078 5.457001 3.124468 5.120378 37 H 3.893421 4.634323 7.088421 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762111 5.370550 42 H 5.779749 3.089600 5.748986 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123916 6.627223 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008247 46 H 4.892907 7.391559 10.046691 3.844936 5.982872 47 H 6.781244 10.861346 14.483855 8.413125 9.690658 48 H 7.109330 9.854704 12.292003 6.109310 8.119355 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381872 1.549781 13 C 4.631071 3.311404 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865022 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295949 12.857701 2.570216 17 C 5.440478 3.593331 4.419227 12.084300 2.544848 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831901 5.041404 4.743089 14.145605 3.860762 20 C 6.782831 4.580415 4.854479 13.433753 3.839953 21 C 6.063979 2.199277 1.324018 12.357169 3.507060 22 C 2.314894 6.420807 7.942124 7.768187 4.752869 23 C 7.360571 5.196235 4.986552 14.383587 4.326882 24 C 2.448881 6.707901 8.676399 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829838 4.039281 26 C 3.734634 7.908864 9.797706 4.832220 6.781079 27 C 2.827770 6.492971 8.628821 4.832618 5.528863 28 C 4.870018 8.770226 10.740959 3.509771 7.875784 29 C 4.211877 7.512649 9.682224 3.509991 6.822330 30 C 5.063325 8.595671 10.690734 2.592111 7.896367 31 C 6.457771 9.730004 11.842436 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997230 2.717273 4.209217 9.414389 2.165401 34 H 4.020364 3.298785 3.917583 11.044454 2.202766 35 H 2.764022 5.292034 7.051116 9.268223 2.818815 36 H 4.039421 5.459980 6.747358 11.021163 2.763028 37 H 3.252519 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034376 9.612812 1.929712 39 H 5.198542 3.498035 4.753677 11.357117 2.708862 40 H 7.576367 5.866061 5.271755 15.004218 4.724331 41 H 7.518580 5.170312 5.458695 13.820471 4.711520 42 H 6.401225 3.227051 2.154068 12.969376 3.907833 43 H 3.358744 7.255677 8.681537 7.738357 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093717 8.330626 10.071041 5.636205 7.081813 46 H 2.451905 5.724649 7.913681 5.653692 4.736427 47 H 5.836861 9.731902 11.644285 3.490803 8.861386 48 H 4.845709 7.640601 9.859573 3.491151 7.146745 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402282 5.860727 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924326 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469604 6.135780 26 C 6.153827 6.678335 8.287731 6.582859 4.722098 27 C 5.200117 5.759667 6.970133 5.365709 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561703 7.031630 8.235471 6.632371 5.500953 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283995 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705321 3.426524 5.378743 7.006462 42 H 4.968734 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363115 7.152789 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339612 6.865947 8.569700 6.883047 4.849196 46 H 4.546126 5.144330 6.109917 4.615886 3.708377 47 H 8.285435 8.716946 10.374166 8.627446 6.868296 48 H 7.026932 7.458853 8.474969 6.967873 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838649 4.145974 4.710841 22 C 6.647814 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709290 1.467750 9.231647 9.085138 25 C 4.601332 4.081841 7.278763 5.196785 4.729749 26 C 9.105950 9.076192 2.508231 10.472749 10.449036 27 C 8.052221 7.459986 2.478453 9.349478 8.834831 28 C 10.292108 10.056605 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645425 9.979155 30 C 10.413027 9.855471 4.267171 11.730552 11.230193 31 C 11.752568 11.064296 5.695749 13.053179 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710928 4.189727 5.156944 35 H 4.552307 3.809457 4.074757 5.574074 4.968762 36 H 3.364313 2.985234 5.339777 4.150928 3.836323 37 H 4.554219 4.615819 4.323928 5.523074 5.571903 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107781 3.979090 5.090569 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606842 7.994553 5.956905 5.141093 45 H 9.245342 9.484007 2.740934 10.617535 10.833430 46 H 7.273103 6.486972 2.665758 8.524216 7.850021 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695560 8.687904 4.628097 10.914047 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857938 2.536434 9.744889 0.000000 25 C 2.089669 7.649411 5.229558 7.998843 0.000000 26 C 8.954555 3.030227 11.058679 1.403573 9.168598 27 C 7.979808 3.768086 9.669158 1.403586 7.765838 28 C 10.001066 4.411828 12.147705 2.425106 10.003201 29 C 9.135320 4.951214 10.891639 2.425923 8.729846 30 C 10.085417 5.212707 12.075196 2.799659 9.806344 31 C 11.320505 6.617609 13.334541 4.228263 10.891863 32 H 4.797424 4.233918 4.856193 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628418 3.889821 34 H 2.645932 4.495235 5.140690 5.978553 4.132535 35 H 6.304373 4.871089 5.720393 4.863594 6.451914 36 H 5.961850 5.803233 4.323605 6.375078 6.415183 37 H 6.875981 4.698004 5.949085 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535320 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521440 9.389664 2.146654 9.745895 5.205954 42 H 1.080770 6.920713 4.803144 8.245161 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577863 1.081206 45 H 9.134322 2.739034 11.322260 2.164496 9.572892 46 H 7.321246 4.028629 8.747730 2.148060 6.997990 47 H 10.884307 5.077075 13.148076 3.409861 10.945899 48 H 9.437100 5.892748 11.026526 3.411013 8.802579 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729716 4.906759 6.823000 6.145812 7.004469 34 H 7.021970 6.424166 8.241429 7.736873 8.559436 35 H 6.186999 4.660411 7.124841 5.840999 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679945 37 H 6.510591 5.574482 7.607198 6.818762 7.744337 38 H 6.873967 5.161466 7.720612 6.237186 7.446349 39 H 8.703658 6.880744 9.574879 7.945431 9.240761 40 H 11.149288 10.189563 12.374642 11.513546 12.544629 41 H 11.132863 9.363532 12.047628 10.425981 11.728995 42 H 9.277101 8.527552 10.405608 9.741062 10.619120 43 H 2.927946 4.311005 4.259807 5.312150 5.292814 44 H 9.750283 8.194485 10.476585 9.039949 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319168 3.301867 0.000000 34 H 9.922278 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855742 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308757 4.507653 4.621861 3.489774 40 H 13.894242 4.521065 6.126064 4.663045 6.454482 41 H 12.859141 5.806978 6.570258 6.160508 5.525876 42 H 11.902069 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260758 5.933794 44 H 11.144871 6.857485 4.779710 5.184144 7.047407 45 H 4.583157 6.842915 5.942486 7.045521 6.646678 46 H 4.597876 5.562341 4.407784 5.911539 3.817281 47 H 2.673530 8.957459 7.718430 9.087702 8.140895 48 H 2.673378 8.041150 6.631926 8.262789 6.066149 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963720 6.182558 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195785 7.015669 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374988 44 H 7.091291 8.242620 3.648786 4.462440 6.722091 45 H 7.969814 6.712235 7.409275 9.222958 11.206603 46 H 5.513245 4.975175 4.239836 5.852977 9.414986 47 H 9.700040 8.515754 8.756412 10.637373 13.289669 48 H 7.821471 7.238526 6.321547 7.909402 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585270 0.000000 44 H 5.411256 4.166685 9.274845 0.000000 45 H 11.589525 9.336319 2.281887 10.236934 0.000000 46 H 8.334115 7.931673 4.777181 7.398139 4.298749 47 H 13.104853 11.244256 4.716771 11.428432 2.459644 48 H 10.351442 10.132020 6.331948 8.992277 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056292025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513643293 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3482. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1517 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3423 3124. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001229 -0.000001701 -0.000001346 2 9 0.000000812 -0.000001138 0.000000915 3 9 -0.000000675 0.000000899 0.000002570 4 8 -0.000000493 0.000000758 0.000000576 5 7 0.000000335 -0.000000609 0.000002420 6 7 0.000000124 -0.000000165 -0.000001341 7 7 -0.000000111 0.000000228 0.000002400 8 7 0.000000452 -0.000000567 0.000003882 9 7 -0.000000875 0.000001130 -0.000003209 10 6 -0.000000074 0.000000051 0.000000501 11 6 0.000000184 -0.000000240 -0.000000561 12 6 0.000000482 -0.000000791 0.000001124 13 6 -0.000000221 0.000000257 0.000001228 14 6 -0.000000385 0.000000577 -0.000001221 15 6 0.000000418 -0.000000599 -0.000001138 16 6 0.000000227 -0.000000340 0.000001310 17 6 -0.000000790 0.000001099 0.000001407 18 6 0.000000556 -0.000000682 -0.000001723 19 6 0.000000127 -0.000000131 0.000001771 20 6 -0.000000965 0.000001329 0.000001905 21 6 0.000000445 -0.000000671 0.000003031 22 6 0.000001100 -0.000001533 -0.000001932 23 6 -0.000000490 0.000000681 0.000002159 24 6 0.000000177 -0.000000321 -0.000002130 25 6 -0.000000342 0.000000300 0.000003728 26 6 0.000000494 -0.000000788 -0.000002700 27 6 -0.000000383 0.000000515 -0.000001767 28 6 0.000000301 -0.000000483 -0.000002782 29 6 -0.000000879 0.000000937 -0.000002248 30 6 -0.000000474 0.000000388 -0.000002599 31 6 -0.000000052 0.000000996 -0.000003257 32 1 0.000000488 -0.000000706 -0.000000574 33 1 0.000000578 -0.000000772 0.000000848 34 1 0.000000907 -0.000001292 0.000001087 35 1 -0.000000717 0.000001043 -0.000001290 36 1 -0.000000585 0.000000825 -0.000000884 37 1 -0.000000223 0.000000339 -0.000002029 38 1 -0.000000597 0.000000805 0.000001255 39 1 -0.000001113 0.000001585 0.000001266 40 1 0.000000432 -0.000000628 0.000001909 41 1 -0.000001403 0.000001973 0.000002189 42 1 0.000001041 -0.000001479 0.000002996 43 1 0.000001462 -0.000002081 -0.000002143 44 1 -0.000000516 0.000000668 0.000004133 45 1 0.000001043 -0.000001425 -0.000002966 46 1 -0.000000600 0.000000909 -0.000001378 47 1 0.000000609 -0.000000759 -0.000003464 48 1 -0.000001056 0.000001607 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004133 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000048 Search for a local minimum. Step number 167 out of a maximum of 270 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 167 DE= 4.09D-12 DEPred=-3.89D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.49144979D-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: 0.71089 0.28911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 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-0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 -0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 -0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 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=-5.439132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634621 2.626966 2 9 0 -3.562396 -1.014983 1.752427 3 9 0 -6.953970 -0.905603 -1.479305 4 8 0 -0.769888 0.274409 -1.204647 5 7 0 -2.137334 1.986084 0.763334 6 7 0 1.555954 -1.069002 0.257762 7 7 0 -1.854311 2.696412 -0.350234 8 7 0 -3.725077 3.486009 0.631368 9 7 0 8.612467 0.930598 -1.744875 10 6 0 -1.497532 -0.216583 -0.102438 11 6 0 -0.873336 -1.583196 0.304556 12 6 0 -1.380399 0.793583 1.067036 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802356 -2.536716 -0.889500 15 6 0 0.488936 -1.406945 0.914054 16 6 0 -3.934269 -0.801750 0.468438 17 6 0 -3.417889 -0.209614 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972003 0.160041 20 6 0 -4.752582 -0.369370 -2.133827 21 6 0 -3.259327 2.458871 1.324973 22 6 0 2.411234 -1.234822 2.402461 23 6 0 -5.660633 -0.748162 -1.155013 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835231 3.584357 -0.383868 26 6 0 5.139124 -0.645855 1.221779 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341860 -0.258897 0.652612 29 6 0 5.179290 0.280085 -1.412959 30 6 0 6.366925 0.207654 -0.670661 31 6 0 7.604538 0.605934 -1.262774 32 1 0 -1.531699 -2.009327 1.068487 33 1 0 -0.329669 1.063310 1.196382 34 1 0 -1.763201 0.383648 2.000257 35 1 0 -0.133374 -2.135632 -1.652290 36 1 0 -1.793945 -2.674870 -1.328522 37 1 0 -0.424961 -3.511927 -0.571094 38 1 0 -0.984558 1.224236 -1.279164 39 1 0 -2.686344 0.080420 -2.518312 40 1 0 -5.988809 -1.266194 0.920327 41 1 0 -5.089224 -0.205179 -3.151706 42 1 0 -3.685172 2.035978 2.223796 43 1 0 3.094478 -1.210531 3.240056 44 1 0 -2.900058 4.327744 -1.166289 45 1 0 5.136997 -1.019486 2.240736 46 1 0 3.056233 -0.054306 -1.394933 47 1 0 7.263711 -0.320165 1.221968 48 1 0 5.202741 0.640978 -2.436271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998377 3.466340 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058257 4.819701 7 N 5.870446 4.594910 6.344748 2.787847 1.350815 8 N 7.094321 4.641354 5.845249 4.734815 2.188177 9 N 9.345411 12.815760 15.676610 9.420776 11.088885 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112575 6.391460 2.828921 4.996974 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234478 1.353656 3.594869 3.737733 3.329859 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254452 9.944073 4.298831 5.637170 19 C 6.553961 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558644 21 C 5.883537 3.513151 5.730100 4.167513 1.340834 22 C 1.712618 6.012913 10.143152 5.040689 5.809513 23 C 7.505219 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622822 11.078320 5.079523 6.601694 25 C 7.016889 5.123130 6.190616 3.986863 2.087489 26 C 4.703081 8.725496 12.393798 6.453747 7.751394 27 C 4.966721 8.026102 10.984007 4.781698 6.661495 28 C 6.077430 9.993775 13.481186 7.369585 8.772053 29 C 6.285472 9.386903 12.191237 5.952827 7.821743 30 C 6.759673 10.293572 13.391769 7.157073 8.805769 31 C 8.184272 11.679865 14.638367 8.381187 10.045596 32 H 2.797564 2.362250 6.091836 3.311034 4.052558 33 H 3.242725 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380721 3.357084 2.058581 35 H 4.400363 4.960458 6.932779 2.532554 5.180699 36 H 4.822495 3.921083 5.457004 3.124466 5.120378 37 H 3.893417 4.634326 7.088422 3.854440 5.911095 38 H 5.145714 4.566169 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834341 40 H 6.972096 2.577397 2.611474 5.841756 5.043394 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779751 3.089600 5.748991 4.832829 2.128672 43 H 2.449533 6.823874 11.105704 6.074023 6.612439 44 H 7.958827 6.123914 6.627224 4.579150 3.128667 45 H 4.435731 8.713088 12.650817 6.959607 8.008249 46 H 4.892906 7.391551 10.046690 3.844927 5.982845 47 H 6.781244 10.861342 14.483855 8.413126 9.690654 48 H 7.109329 9.854696 12.292002 6.109302 8.119327 6 7 8 9 10 6 N 0.000000 7 N 5.116434 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602850 10.705912 12.821531 0.000000 10 C 3.190632 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570197 2.419505 3.596732 10.381858 1.549781 13 C 4.631069 3.311403 4.125345 11.732346 1.531776 14 C 3.005332 5.364983 6.865024 10.069400 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500760 4.151336 4.295950 12.857697 2.570216 17 C 5.440478 3.593331 4.419231 12.084300 2.544848 18 C 1.375787 5.981894 7.792345 6.859242 4.381872 19 C 6.831899 5.041402 4.743090 14.145602 3.860762 20 C 6.782831 4.580415 4.854484 13.433753 3.839953 21 C 6.063972 2.199277 1.324018 12.357147 3.507062 22 C 2.314894 6.420810 7.942123 7.768187 4.752870 23 C 7.360571 5.196234 4.986555 14.383587 4.326882 24 C 2.448881 6.707893 8.676388 5.391770 5.483908 25 C 6.430237 1.323550 1.353589 11.829817 4.039281 26 C 3.734634 7.908862 9.797701 4.832220 6.781078 27 C 2.827771 6.492951 8.628799 4.832619 5.528857 28 C 4.870018 8.770220 10.740949 3.509772 7.875782 29 C 4.211877 7.512627 9.682199 3.509991 6.822323 30 C 5.063325 8.595656 10.690716 2.592111 7.896362 31 C 6.457772 9.729987 11.842415 1.163507 9.212524 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997221 2.717273 4.209217 9.414372 2.165401 34 H 4.020356 3.298785 3.917584 11.044439 2.202766 35 H 2.764024 5.292034 7.051118 9.268230 2.818815 36 H 4.039423 5.459978 6.747360 11.021169 2.763028 37 H 3.252524 6.374582 7.829929 10.138486 3.497047 38 H 3.751704 1.945940 4.034376 9.612804 1.929712 39 H 5.198542 3.498036 4.753681 11.357118 2.708862 40 H 7.576366 5.866059 5.271756 15.004214 4.724331 41 H 7.518580 5.170313 5.458701 13.820474 4.711520 42 H 6.401218 3.227051 2.154068 12.969354 3.907834 43 H 3.358744 7.255680 8.681537 7.738357 5.765999 44 H 7.142046 2.102564 2.149592 12.017220 4.873372 45 H 4.093716 8.330631 10.071044 5.636206 7.081814 46 H 2.451906 5.724621 7.913652 5.653692 4.736417 47 H 5.836861 9.731900 11.644279 3.490803 8.861385 48 H 4.845710 7.640572 9.859541 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829228 4.486600 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665094 4.402277 5.860725 4.277702 2.217202 19 C 4.445807 4.370859 2.449836 4.852881 5.828857 20 C 4.740003 4.792661 2.440234 4.674401 6.151394 21 C 4.803386 2.523904 3.401647 5.991368 5.400266 22 C 3.912923 4.502695 6.153998 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924326 5.525290 6.981923 5.317983 3.577938 25 C 5.570150 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678330 8.287731 6.582859 4.722097 27 C 5.200117 5.759650 6.970129 5.365717 4.115426 28 C 7.343974 7.804661 9.381879 7.655481 5.970183 29 C 6.561703 7.031612 8.235467 6.632380 5.500953 30 C 7.521939 7.961402 9.361824 7.679716 6.298334 31 C 8.895120 9.283982 10.655551 8.982842 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075415 35 H 2.163787 4.186896 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162144 5.049915 3.426957 5.638173 6.479276 41 H 5.623023 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710866 6.238011 5.567075 43 H 4.949706 5.363116 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865948 8.569701 6.883043 4.849194 46 H 4.546127 5.144308 6.109911 4.615899 3.708378 47 H 8.285434 8.716942 10.374166 8.627446 6.868295 48 H 7.026933 7.458832 8.474963 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091338 6.838642 4.145976 4.710845 22 C 6.647812 7.242812 1.373359 8.010550 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709290 1.467750 9.231644 9.085138 25 C 4.601332 4.081843 7.278759 5.196784 4.729752 26 C 9.105948 9.076192 2.508231 10.472747 10.449037 27 C 8.052216 7.459984 2.478453 9.349474 8.834831 28 C 10.292106 10.056605 3.777494 11.648704 11.439540 29 C 9.368404 8.618609 3.758438 10.645421 9.979154 30 C 10.413023 9.855470 4.267171 11.730549 11.230193 31 C 11.752564 11.064295 5.695749 13.053176 12.426116 32 H 2.755112 3.855741 4.315420 3.988773 4.828908 33 H 4.123287 4.468836 3.610843 5.446873 5.718831 34 H 2.909497 4.161985 4.710921 4.189727 5.156945 35 H 4.552311 3.809460 4.074758 5.574078 4.968766 36 H 3.364317 2.985233 5.339778 4.150932 3.836323 37 H 4.554221 4.615818 4.323931 5.523076 5.571903 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346048 4.591611 7.107773 3.979093 5.090574 43 H 7.566522 8.278674 2.219612 8.920995 9.547906 44 H 5.482119 4.606844 7.994549 5.956904 5.141095 45 H 9.245341 9.484008 2.740933 10.617534 10.833431 46 H 7.273097 6.486970 2.665758 8.524211 7.850020 47 H 11.233632 11.093891 4.655401 12.600030 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711864 8.834449 0.000000 24 C 7.857927 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998834 0.000000 26 C 8.954549 3.030227 11.058678 1.403573 9.168595 27 C 7.979787 3.768085 9.669156 1.403586 7.765816 28 C 10.001056 4.411828 12.147704 2.425106 10.003194 29 C 9.135297 4.951213 10.891637 2.425923 8.729822 30 C 10.085399 5.212707 12.075195 2.799659 9.806327 31 C 11.320486 6.617609 13.334540 4.228263 10.891844 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628406 3.889822 34 H 2.645932 4.495232 5.140691 5.978543 4.132535 35 H 6.304375 4.871088 5.720398 4.863596 6.451915 36 H 5.961852 5.803232 4.323608 6.375080 6.415183 37 H 6.875983 4.698004 5.949086 5.370873 7.496780 38 H 3.671570 5.579671 5.076559 5.535318 3.129971 39 H 4.555895 7.206189 3.375134 7.309505 4.105557 40 H 4.635722 8.529854 2.164046 9.964685 5.930753 41 H 5.521444 9.389665 2.146654 9.745896 5.205958 42 H 1.080770 6.920710 4.803148 8.245149 3.149570 43 H 7.583067 1.081193 9.807262 2.945890 8.443059 44 H 3.134987 8.478674 5.778038 8.577855 1.081206 45 H 9.134323 2.739035 11.322259 2.164496 9.572897 46 H 7.321219 4.028628 8.747728 2.148060 6.997962 47 H 10.884300 5.077076 13.148076 3.409861 10.945896 48 H 9.437070 5.892747 11.026524 3.411013 8.802547 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729711 4.906738 6.822991 6.145790 7.004454 34 H 7.021964 6.424150 8.241420 7.736856 8.559423 35 H 6.186998 4.660419 7.124841 5.841008 6.979146 36 H 7.660835 6.339999 8.715110 7.573962 8.679950 37 H 6.510592 5.574496 7.607202 6.818777 7.744347 38 H 6.873968 5.161455 7.720611 6.237174 7.446342 39 H 8.703660 6.880743 9.574881 7.945430 9.240761 40 H 11.149286 10.189558 12.374639 11.513541 12.544625 41 H 11.132864 9.363533 12.047630 10.425982 11.728996 42 H 9.277094 8.527531 10.405597 9.741039 10.619101 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750281 8.194464 10.476579 9.039925 10.153706 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319152 3.301869 0.000000 34 H 9.922264 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287971 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520646 1.775697 37 H 9.050307 2.484129 4.905696 4.855742 1.774315 38 H 8.611338 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308755 4.507653 4.621861 3.489775 40 H 13.894239 4.521065 6.126064 4.663045 6.454486 41 H 12.859143 5.806975 6.570259 6.160509 5.525879 42 H 11.902049 4.726170 3.641575 2.544434 6.711307 43 H 6.626889 5.172553 4.590397 5.260756 5.933792 44 H 11.144851 6.857484 4.779711 5.184144 7.047408 45 H 4.583158 6.842913 5.942487 7.045520 6.646672 46 H 4.597876 5.562343 4.407756 5.911519 3.817295 47 H 2.673531 8.957458 7.718425 9.087696 8.140894 48 H 2.673378 8.041152 6.631900 8.262768 6.066162 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131070 4.670167 2.395804 0.000000 40 H 4.963725 6.182560 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303076 42 H 6.195789 7.015671 4.496996 5.225845 4.232034 43 H 6.849298 5.675186 6.556674 8.260947 9.374985 44 H 7.091291 8.242621 3.648786 4.462443 6.722090 45 H 7.969810 6.712230 7.409280 9.222960 11.206601 46 H 5.513256 4.975195 4.239819 5.852975 9.414981 47 H 9.700040 8.515755 8.756413 10.637375 13.289666 48 H 7.821482 7.238545 6.321531 7.909400 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990841 0.000000 43 H 10.432561 7.585267 0.000000 44 H 5.411258 4.166685 9.274848 0.000000 45 H 11.589527 9.336318 2.281890 10.236940 0.000000 46 H 8.334115 7.931648 4.777179 7.398110 4.298749 47 H 13.104856 11.244248 4.716771 11.428430 2.459644 48 H 10.351443 10.131992 6.331946 8.992243 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058320428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515671711 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2775 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3357 2802. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001203 -0.000001707 -0.000001285 2 9 0.000000821 -0.000001159 0.000000991 3 9 -0.000000631 0.000000896 0.000002588 4 8 -0.000000542 0.000000796 0.000000623 5 7 0.000000440 -0.000000360 0.000002025 6 7 0.000000061 -0.000000222 -0.000001306 7 7 -0.000000270 0.000000155 0.000002743 8 7 0.000000108 -0.000000365 0.000003920 9 7 -0.000000766 0.000001149 -0.000003262 10 6 -0.000000069 0.000000109 0.000000529 11 6 0.000000187 -0.000000288 -0.000000582 12 6 0.000000438 -0.000000671 0.000001168 13 6 -0.000000162 0.000000263 0.000001074 14 6 -0.000000385 0.000000580 -0.000001214 15 6 0.000000470 -0.000000553 -0.000001226 16 6 0.000000298 -0.000000335 0.000001301 17 6 -0.000000801 0.000001105 0.000001420 18 6 0.000000562 -0.000000658 -0.000001809 19 6 -0.000000003 -0.000000157 0.000001739 20 6 -0.000000915 0.000001330 0.000001961 21 6 0.000000626 -0.000000999 0.000003186 22 6 0.000001101 -0.000001528 -0.000001890 23 6 -0.000000523 0.000000687 0.000002082 24 6 0.000000201 -0.000000317 -0.000002118 25 6 0.000000071 0.000000102 0.000003543 26 6 0.000000525 -0.000000752 -0.000002740 27 6 -0.000000339 0.000000510 -0.000001766 28 6 0.000000338 -0.000000367 -0.000003070 29 6 -0.000000591 0.000000924 -0.000002133 30 6 -0.000000286 0.000000428 -0.000002674 31 6 -0.000000648 0.000000818 -0.000002978 32 1 0.000000492 -0.000000711 -0.000000572 33 1 0.000000521 -0.000000801 0.000000848 34 1 0.000000919 -0.000001293 0.000001089 35 1 -0.000000726 0.000001038 -0.000001284 36 1 -0.000000574 0.000000825 -0.000000878 37 1 -0.000000226 0.000000348 -0.000002038 38 1 -0.000000571 0.000000774 0.000001228 39 1 -0.000001148 0.000001584 0.000001304 40 1 0.000000432 -0.000000642 0.000001926 41 1 -0.000001404 0.000001977 0.000002205 42 1 0.000000978 -0.000001482 0.000003036 43 1 0.000001467 -0.000002080 -0.000002122 44 1 -0.000000566 0.000000749 0.000004102 45 1 0.000001038 -0.000001409 -0.000002932 46 1 -0.000000618 0.000000894 -0.000001395 47 1 0.000000550 -0.000000750 -0.000003458 48 1 -0.000001082 0.000001563 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004102 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000030 Search for a local minimum. Step number 168 out of a maximum of 270 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 168 DE= 2.59D-11 DEPred=-5.44D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.22866134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003462 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 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2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 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3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.807644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634581 2.626973 2 9 0 -3.562403 -1.015005 1.752416 3 9 0 -6.953955 -0.905620 -1.479339 4 8 0 -0.769884 0.274440 -1.204623 5 7 0 -2.137360 1.986086 0.763361 6 7 0 1.555961 -1.068995 0.257763 7 7 0 -1.854331 2.696427 -0.350196 8 7 0 -3.725125 3.485986 0.631384 9 7 0 8.612487 0.930529 -1.744904 10 6 0 -1.497534 -0.216568 -0.102425 11 6 0 -0.873330 -1.583181 0.304559 12 6 0 -1.380418 0.793588 1.067059 13 6 0 -2.971689 -0.418606 -0.466269 14 6 0 -0.802346 -2.536691 -0.889504 15 6 0 0.488941 -1.406927 0.914056 16 6 0 -3.934270 -0.801762 0.468427 17 6 0 -3.417879 -0.209595 -1.772299 18 6 0 2.655416 -0.964859 1.078217 19 6 0 -5.274555 -0.972023 0.160018 20 6 0 -4.752568 -0.369360 -2.133839 21 6 0 -3.259370 2.458850 1.324988 22 6 0 2.411237 -1.234788 2.402465 23 6 0 -5.660623 -0.748171 -1.155036 24 6 0 3.942459 -0.572231 0.492001 25 6 0 -2.835264 3.584358 -0.383837 26 6 0 5.139129 -0.645825 1.221784 27 6 0 3.981918 -0.108080 -0.832031 28 6 0 6.341867 -0.258884 0.652611 29 6 0 5.179308 0.280023 -1.412985 30 6 0 6.366939 0.207620 -0.670679 31 6 0 7.604555 0.605881 -1.262798 32 1 0 -1.531691 -2.009321 1.068487 33 1 0 -0.329691 1.063324 1.196414 34 1 0 -1.763222 0.383643 2.000274 35 1 0 -0.133371 -2.135597 -1.652293 36 1 0 -1.793936 -2.674851 -1.328523 37 1 0 -0.424941 -3.511902 -0.571107 38 1 0 -0.984561 1.224267 -1.279134 39 1 0 -2.686331 0.080454 -2.518305 40 1 0 -5.988808 -1.266230 0.920297 41 1 0 -5.089204 -0.205160 -3.151719 42 1 0 -3.685223 2.035942 2.223800 43 1 0 3.094480 -1.210491 3.240060 44 1 0 -2.900090 4.327751 -1.166251 45 1 0 5.136998 -1.019419 2.240755 46 1 0 3.056252 -0.054373 -1.394960 47 1 0 7.263715 -0.320131 1.221974 48 1 0 5.202765 0.640880 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546375 4.266722 6.301646 0.000000 5 N 4.998358 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332406 8.686938 3.058259 4.819727 7 N 5.870422 4.594912 6.344752 2.787847 1.350815 8 N 7.094305 4.641349 5.845229 4.734807 2.188177 9 N 9.345413 12.815783 15.676610 9.420788 11.088950 10 C 3.816016 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593829 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112564 6.391447 2.828924 4.996972 15 C 1.749286 4.155699 7.834306 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329859 17 C 6.232846 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254465 9.944074 4.298826 5.637190 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883524 3.513146 5.730084 4.167507 1.340835 22 C 1.712617 6.012923 10.143154 5.040673 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622838 11.078320 5.079524 6.601729 25 C 7.016868 5.123130 6.190610 3.986858 2.087489 26 C 4.703081 8.725509 12.393798 6.453741 7.751413 27 C 4.966722 8.026124 10.984007 4.781713 6.661560 28 C 6.077430 9.993791 13.481186 7.369584 8.772084 29 C 6.285474 9.386926 12.191236 5.952843 7.821814 30 C 6.759674 10.293592 13.391769 7.157081 8.805823 31 C 8.184273 11.679887 14.638366 8.381198 10.045656 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242700 3.883171 7.410619 2.565363 2.075257 34 H 3.292170 2.292314 6.380723 3.357084 2.058581 35 H 4.400374 4.960447 6.932757 2.532555 5.180697 36 H 4.822502 3.921065 5.456988 3.124477 5.120376 37 H 3.893435 4.634319 7.088414 3.854441 5.911095 38 H 5.145693 4.566169 6.341149 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331557 3.834336 40 H 6.972103 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199760 2.600922 4.762112 5.370548 42 H 5.779743 3.089589 5.748968 4.832822 2.128672 43 H 2.449532 6.823884 11.105707 6.074006 6.612435 44 H 7.958804 6.123914 6.627219 4.579146 3.128667 45 H 4.435732 8.713097 12.650818 6.959595 8.008248 46 H 4.892907 7.391575 10.046690 3.844953 5.982928 47 H 6.781245 10.861356 14.483854 8.413121 9.690675 48 H 7.109331 9.854722 12.292001 6.109326 8.119415 6 7 8 9 10 6 N 0.000000 7 N 5.116455 0.000000 8 N 6.984076 2.255388 0.000000 9 N 7.602850 10.705974 12.821614 0.000000 10 C 3.190642 2.945205 4.382870 10.306604 0.000000 11 C 2.483552 4.439157 5.825462 10.024957 1.556566 12 C 3.570223 2.419505 3.596731 10.381908 1.549781 13 C 4.631074 3.311404 4.125331 11.732357 1.531776 14 C 3.005323 5.364984 6.865012 10.069379 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500766 4.151339 4.295938 12.857712 2.570215 17 C 5.440478 3.593331 4.419210 12.084301 2.544848 18 C 1.375787 5.981906 7.792368 6.859242 4.381877 19 C 6.831903 5.041407 4.743076 14.145613 3.860761 20 C 6.782830 4.580416 4.854461 13.433751 3.839953 21 C 6.063998 2.199277 1.324018 12.357224 3.507055 22 C 2.314893 6.420799 7.942127 7.768189 4.752866 23 C 7.360571 5.196238 4.986535 14.383589 4.326882 24 C 2.448881 6.707920 8.676428 5.391770 5.483918 25 C 6.430257 1.323549 1.353590 11.829890 4.039277 26 C 3.734635 7.908872 9.797726 4.832220 6.781082 27 C 2.827769 6.493014 8.628872 4.832619 5.528878 28 C 4.870019 8.770242 10.740989 3.509771 7.875790 29 C 4.211875 7.512697 9.682282 3.509992 6.822345 30 C 5.063325 8.595706 10.690782 2.592111 7.896378 31 C 6.457771 9.730044 11.842491 1.163507 9.212541 32 H 3.327924 4.925528 5.933011 10.929878 2.141534 33 H 2.997254 2.717270 4.209219 9.414432 2.165401 34 H 4.020383 3.298785 3.917584 11.044491 2.202768 35 H 2.764018 5.292033 7.051105 9.268211 2.818813 36 H 4.039417 5.459982 6.747344 11.021151 2.763029 37 H 3.252505 6.374583 7.829919 10.138446 3.497048 38 H 3.751713 1.945940 4.034370 9.612833 1.929712 39 H 5.198541 3.498034 4.753660 11.357115 2.708863 40 H 7.576370 5.866064 5.271744 15.004228 4.724330 41 H 7.518576 5.170313 5.458675 13.820464 4.711520 42 H 6.401245 3.227051 2.154068 12.969433 3.907826 43 H 3.358744 7.255665 8.681539 7.738361 5.765993 44 H 7.142064 2.102564 2.149591 12.017295 4.873369 45 H 4.093720 8.330619 10.071047 5.636205 7.081812 46 H 2.451902 5.724706 7.913741 5.653693 4.736446 47 H 5.836862 9.731911 11.644309 3.490802 8.861390 48 H 4.845707 7.640664 9.859645 3.491152 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560169 3.635873 1.395881 3.610500 4.890127 18 C 3.665094 4.402296 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852869 5.828859 20 C 4.740003 4.792660 2.440234 4.674392 6.151392 21 C 4.803382 2.523903 3.401635 5.991358 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183837 6.521674 24 C 4.924325 5.525321 6.981929 5.317973 3.577938 25 C 5.570147 3.465556 4.006137 6.469598 6.135780 26 C 6.153828 6.678348 8.287733 6.582859 4.722099 27 C 5.200115 5.759704 6.970141 5.365691 4.115424 28 C 7.343975 7.804687 9.381883 7.655475 5.970184 29 C 6.561701 7.031669 8.235479 6.632352 5.500952 30 C 7.521938 7.961446 9.361833 7.679699 6.298334 31 C 8.895119 9.284030 10.655561 8.982822 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617637 34 H 2.745132 1.088800 2.861439 4.219295 3.075426 35 H 2.163787 4.186899 3.522891 1.090986 2.739413 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008165 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612733 4.906705 40 H 5.162142 5.049916 3.426957 5.638159 6.479280 41 H 5.623023 5.705320 3.426524 5.378736 7.006459 42 H 4.968729 2.862450 3.710850 6.237997 5.567083 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419513 4.448301 4.798230 7.183153 6.978520 45 H 6.339615 6.865949 8.569700 6.883055 4.849198 46 H 4.546123 5.144377 6.109927 4.615860 3.708375 47 H 8.285436 8.716960 10.374168 8.627446 6.868297 48 H 7.026929 7.458901 8.474979 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438136 4.091321 6.838668 4.145964 4.710827 22 C 6.647817 7.242807 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880108 7.709289 1.467749 9.231652 9.085135 25 C 4.601328 4.081832 7.278774 5.196781 4.729741 26 C 9.105955 9.076189 2.508231 10.472753 10.449033 27 C 8.052231 7.459987 2.478453 9.349484 8.834830 28 C 10.292115 10.056602 3.777494 11.648711 11.439536 29 C 9.368419 8.618611 3.758438 10.645432 9.979153 30 C 10.413036 9.855470 4.267171 11.730558 11.230190 31 C 11.752578 11.064296 5.695749 13.053186 12.426113 32 H 2.755115 3.855747 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610867 5.446873 5.718829 34 H 2.909500 4.161986 4.710945 4.189729 5.156946 35 H 4.552296 3.809445 4.074757 5.574060 4.968748 36 H 3.364301 2.985233 5.339776 4.150914 3.836317 37 H 4.554215 4.615817 4.323921 5.523068 5.571898 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346030 4.591591 7.107803 3.979073 5.090551 43 H 7.566527 8.278669 2.219612 8.921002 9.547903 44 H 5.482117 4.606833 7.994561 5.956902 5.141085 45 H 9.245345 9.484004 2.740934 10.617539 10.833428 46 H 7.273114 6.486975 2.665757 8.524223 7.850020 47 H 11.233640 11.093887 4.655401 12.600036 12.476175 48 H 9.695572 8.687906 4.628097 10.914055 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711848 8.834451 0.000000 24 C 7.857968 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229552 7.998866 0.000000 26 C 8.954577 3.030227 11.058679 1.403573 9.168610 27 C 7.979857 3.768086 9.669159 1.403586 7.765884 28 C 10.001096 4.411828 12.147705 2.425106 10.003223 29 C 9.135375 4.951215 10.891640 2.425923 8.729900 30 C 10.085463 5.212709 12.075197 2.799660 9.806385 31 C 11.320557 6.617611 13.334542 4.228264 10.891911 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628445 3.889821 34 H 2.645932 4.495240 5.140692 5.978577 4.132535 35 H 6.304365 4.871093 5.720378 4.863590 6.451906 36 H 5.961838 5.803235 4.323593 6.375073 6.415178 37 H 6.875975 4.698008 5.949079 5.370852 7.496775 38 H 3.671566 5.579656 5.076560 5.535327 3.129966 39 H 4.555880 7.206180 3.375134 7.309501 4.105543 40 H 4.635712 8.529863 2.164046 9.964695 5.930752 41 H 5.521425 9.389659 2.146654 9.745890 5.205945 42 H 1.080771 6.920723 4.803126 8.245194 3.149571 43 H 7.583072 1.081193 9.807264 2.945891 8.443049 44 H 3.134987 8.478665 5.778032 8.577884 1.081206 45 H 9.134330 2.739033 11.322260 2.164496 9.572889 46 H 7.321304 4.028630 8.747732 2.148060 6.998049 47 H 10.884331 5.077076 13.148076 3.409862 10.945914 48 H 9.437166 5.892749 11.026528 3.411013 8.802648 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729731 4.906807 6.823023 6.145860 7.004507 34 H 7.021986 6.424203 8.241450 7.736912 8.559468 35 H 6.187002 4.660393 7.124840 5.840980 6.979131 36 H 7.660835 6.339977 8.715106 7.573939 8.679936 37 H 6.510586 5.574450 7.607187 6.818729 7.744314 38 H 6.873966 5.161489 7.720617 6.237211 7.446365 39 H 8.703653 6.880743 9.574874 7.945430 9.240758 40 H 11.149294 10.189570 12.374649 11.513554 12.544637 41 H 11.132857 9.363526 12.047622 10.425974 11.728988 42 H 9.277127 8.527601 10.405642 9.741117 10.619168 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750293 8.194531 10.476605 9.040003 10.153763 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319209 3.301866 0.000000 34 H 9.922312 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287979 4.726969 0.000000 36 H 9.954856 2.501472 4.742708 4.520644 1.775697 37 H 9.050270 2.484131 4.905700 4.855745 1.774315 38 H 8.611364 4.033208 2.565754 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621862 3.489765 40 H 13.894252 4.521066 6.126064 4.663047 6.454468 41 H 12.859134 5.806982 6.570256 6.160509 5.525861 42 H 11.902123 4.726161 3.641579 2.544433 6.711295 43 H 6.626893 5.172554 4.590389 5.260760 5.933799 44 H 11.144918 6.857482 4.779709 5.184143 7.047399 45 H 4.583157 6.842918 5.942487 7.045526 6.646689 46 H 4.597876 5.562339 4.407843 5.911582 3.817251 47 H 2.673530 8.957459 7.718446 9.087719 8.140898 48 H 2.673378 8.041148 6.631984 8.262833 6.066123 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982543 4.821386 0.000000 39 H 3.131079 4.670169 2.395804 0.000000 40 H 4.963704 6.182551 6.006875 4.954179 0.000000 41 H 4.503577 6.272913 4.732645 2.501316 4.303076 42 H 6.195767 7.015661 4.496991 5.225827 4.232016 43 H 6.849301 5.675193 6.556656 8.260937 9.374995 44 H 7.091287 8.242616 3.648782 4.462430 6.722090 45 H 7.969821 6.712243 7.409266 9.222952 11.206609 46 H 5.513224 4.975132 4.239871 5.852977 9.414994 47 H 9.700041 8.515749 8.756413 10.637367 13.289675 48 H 7.821450 7.238484 6.321582 7.909402 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990818 0.000000 43 H 10.432555 7.585280 0.000000 44 H 5.411246 4.166686 9.274835 0.000000 45 H 11.589521 9.336332 2.281884 10.236928 0.000000 46 H 8.334110 7.931729 4.777183 7.398198 4.298749 47 H 13.104847 11.244286 4.716771 11.428445 2.459643 48 H 10.351435 10.132084 6.331952 8.992348 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054794285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512145068 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3567. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3567. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2250 2165. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001094 -0.000001660 -0.000001570 2 9 0.000000690 -0.000001148 0.000000848 3 9 -0.000000689 0.000000876 0.000002592 4 8 -0.000000490 0.000000587 0.000000381 5 7 0.000000416 -0.000000895 0.000002698 6 7 0.000000186 0.000000003 -0.000001411 7 7 -0.000000046 0.000000255 0.000002384 8 7 0.000000782 -0.000000432 0.000003874 9 7 -0.000000801 0.000001193 -0.000003272 10 6 0.000000112 -0.000000150 0.000000652 11 6 0.000000116 0.000000019 -0.000000558 12 6 0.000000657 -0.000000700 0.000001207 13 6 -0.000000268 0.000000308 0.000000941 14 6 -0.000000359 0.000000402 -0.000001312 15 6 0.000000440 -0.000000742 -0.000000776 16 6 0.000000052 -0.000000422 0.000001562 17 6 -0.000000813 0.000001080 0.000001404 18 6 0.000000234 -0.000000854 -0.000001843 19 6 0.000000311 -0.000000132 0.000001917 20 6 -0.000001032 0.000001317 0.000001948 21 6 0.000000442 -0.000000757 0.000002810 22 6 0.000001164 -0.000001577 -0.000001703 23 6 -0.000000454 0.000000772 0.000001982 24 6 0.000000366 -0.000000258 -0.000002066 25 6 -0.000000950 0.000000492 0.000003806 26 6 0.000000838 -0.000000778 -0.000002650 27 6 -0.000000345 0.000000690 -0.000002189 28 6 0.000000203 -0.000000443 -0.000002926 29 6 -0.000000546 0.000000888 -0.000002006 30 6 -0.000000233 0.000000562 -0.000002885 31 6 -0.000000767 0.000000700 -0.000002879 32 1 0.000000548 -0.000000676 -0.000000590 33 1 0.000000568 -0.000000730 0.000000910 34 1 0.000000858 -0.000001361 0.000001004 35 1 -0.000000704 0.000001070 -0.000001283 36 1 -0.000000562 0.000000838 -0.000000861 37 1 -0.000000247 0.000000385 -0.000002014 38 1 -0.000000608 0.000000878 0.000001311 39 1 -0.000001058 0.000001576 0.000001309 40 1 0.000000415 -0.000000637 0.000001916 41 1 -0.000001429 0.000001979 0.000002148 42 1 0.000001053 -0.000001387 0.000002902 43 1 0.000001524 -0.000002051 -0.000002154 44 1 -0.000000465 0.000000660 0.000004100 45 1 0.000000993 -0.000001452 -0.000002932 46 1 -0.000000613 0.000000899 -0.000001370 47 1 0.000000554 -0.000000778 -0.000003434 48 1 -0.000001137 0.000001593 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000083 Search for a local minimum. Step number 169 out of a maximum of 270 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 169 DE= -2.23D-11 DEPred=-7.81D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.07904424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008320 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-4.563130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761135 -1.634681 2.626957 2 9 0 -3.562387 -1.014956 1.752441 3 9 0 -6.953990 -0.905576 -1.479259 4 8 0 -0.769892 0.274363 -1.204680 5 7 0 -2.137294 1.986082 0.763296 6 7 0 1.555943 -1.069011 0.257762 7 7 0 -1.854281 2.696389 -0.350288 8 7 0 -3.725005 3.486044 0.631347 9 7 0 8.612435 0.930700 -1.744835 10 6 0 -1.497529 -0.216605 -0.102455 11 6 0 -0.873344 -1.583218 0.304552 12 6 0 -1.380372 0.793574 1.067004 13 6 0 -2.971696 -0.418625 -0.466269 14 6 0 -0.802370 -2.536752 -0.889493 15 6 0 0.488928 -1.406973 0.914051 16 6 0 -3.934269 -0.801735 0.468453 17 6 0 -3.417902 -0.209639 -1.772297 18 6 0 2.655399 -0.964897 1.078216 19 6 0 -5.274562 -0.971974 0.160071 20 6 0 -4.752601 -0.369383 -2.133811 21 6 0 -3.259264 2.458904 1.324954 22 6 0 2.411229 -1.234872 2.402456 23 6 0 -5.660648 -0.748147 -1.154983 24 6 0 3.942437 -0.572231 0.492011 25 6 0 -2.835182 3.584357 -0.383912 26 6 0 5.139116 -0.645892 1.221772 27 6 0 3.981879 -0.107974 -0.831985 28 6 0 6.341848 -0.258909 0.652614 29 6 0 5.179263 0.280171 -1.412923 30 6 0 6.366903 0.207705 -0.670638 31 6 0 7.604511 0.606011 -1.262741 32 1 0 -1.531711 -2.009336 1.068487 33 1 0 -0.329638 1.063289 1.196340 34 1 0 -1.763173 0.383653 2.000232 35 1 0 -0.133379 -2.135684 -1.652283 36 1 0 -1.793959 -2.674898 -1.328519 37 1 0 -0.424990 -3.511964 -0.571074 38 1 0 -0.984553 1.224192 -1.279206 39 1 0 -2.686359 0.080374 -2.518321 40 1 0 -5.988810 -1.266146 0.920368 41 1 0 -5.089250 -0.205202 -3.151690 42 1 0 -3.685099 2.036034 2.223793 43 1 0 3.094477 -1.210592 3.240049 44 1 0 -2.900008 4.327734 -1.166341 45 1 0 5.136996 -1.019573 2.240711 46 1 0 3.056205 -0.054218 -1.394897 47 1 0 7.263704 -0.320206 1.221959 48 1 0 5.202707 0.641112 -2.436219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454400 0.000000 3 F 8.770162 4.686024 0.000000 4 O 4.546420 4.266725 6.301644 0.000000 5 N 4.998405 3.466342 6.049074 2.944945 0.000000 6 N 2.562184 5.332381 8.686939 3.058251 4.819664 7 N 5.870481 4.594908 6.344743 2.787848 1.350815 8 N 7.094345 4.641368 5.845282 4.734826 2.188177 9 N 9.345409 12.815726 15.676608 9.420754 11.088789 10 C 3.816044 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106486 6.373024 2.395640 3.814173 12 C 3.593874 2.915783 6.358913 2.408904 1.444730 13 C 4.998086 2.372173 4.137866 2.423515 2.826778 14 C 3.952683 4.112588 6.391477 2.828916 4.996975 15 C 1.749284 4.155687 7.834306 2.983378 4.293320 16 C 5.234477 1.353656 3.594869 3.737733 3.329861 17 C 6.232859 3.618451 3.615814 2.751074 3.590317 18 C 2.536818 6.254435 9.944071 4.298837 5.637142 19 C 6.553957 2.338597 2.347826 4.869082 4.353898 20 C 7.393725 4.115377 2.358401 4.140008 4.558648 21 C 5.883558 3.513165 5.730125 4.167522 1.340834 22 C 1.712618 6.012901 10.143149 5.040710 5.809515 23 C 7.505218 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622800 11.078319 5.079520 6.601643 25 C 7.016921 5.123135 6.190627 3.986871 2.087490 26 C 4.703081 8.725479 12.393797 6.453752 7.751364 27 C 4.966720 8.026072 10.984004 4.781674 6.661402 28 C 6.077429 9.993753 13.481185 7.369584 8.772006 29 C 6.285471 9.386870 12.191235 5.952801 7.821641 30 C 6.759671 10.293542 13.391768 7.157058 8.805689 31 C 8.184269 11.679832 14.638365 8.381169 10.045507 32 H 2.797559 2.362251 6.091831 3.311034 4.052560 33 H 3.242761 3.883171 7.410621 2.565371 2.075258 34 H 3.292201 2.292309 6.380717 3.357084 2.058581 35 H 4.400347 4.960472 6.932808 2.532553 5.180701 36 H 4.822483 3.921105 5.457026 3.124451 5.120381 37 H 3.893390 4.634332 7.088434 3.854438 5.911095 38 H 5.145745 4.566169 6.341145 0.976631 2.465990 39 H 6.426548 4.495174 4.501602 2.331551 3.834346 40 H 6.972089 2.577396 2.611473 5.841756 5.043395 41 H 8.346447 5.199761 2.600923 4.762110 5.370557 42 H 5.779765 3.089623 5.749028 4.832840 2.128672 43 H 2.449534 6.823861 11.105700 6.074048 6.612447 44 H 7.958861 6.123918 6.627233 4.579157 3.128668 45 H 4.435731 8.713076 12.650815 6.959621 8.008247 46 H 4.892905 7.391517 10.046687 3.844888 5.982730 47 H 6.781244 10.861323 14.483855 8.413130 9.690619 48 H 7.109328 9.854659 12.292001 6.109265 8.119203 6 7 8 9 10 6 N 0.000000 7 N 5.116404 0.000000 8 N 6.984017 2.255387 0.000000 9 N 7.602850 10.705819 12.821406 0.000000 10 C 3.190617 2.945204 4.382890 10.306556 0.000000 11 C 2.483552 4.439153 5.825476 10.024958 1.556564 12 C 3.570160 2.419506 3.596734 10.381785 1.549781 13 C 4.631062 3.311401 4.125369 11.732327 1.531777 14 C 3.005345 5.364981 6.865043 10.069428 2.546715 15 C 1.297480 4.891499 6.463650 8.861476 2.529085 16 C 5.500750 4.151332 4.295972 12.857674 2.570218 17 C 5.440477 3.593330 4.419263 12.084293 2.544849 18 C 1.375787 5.981877 7.792312 6.859241 4.381864 19 C 6.831893 5.041397 4.743116 14.145584 3.860763 20 C 6.782833 4.580412 4.854520 13.433753 3.839954 21 C 6.063934 2.199276 1.324018 12.357033 3.507072 22 C 2.314894 6.420825 7.942119 7.768184 4.752877 23 C 7.360569 5.196229 4.986588 14.383579 4.326883 24 C 2.448881 6.707852 8.676329 5.391768 5.483893 25 C 6.430207 1.323550 1.353588 11.829706 4.039288 26 C 3.734632 7.908844 9.797660 4.832220 6.781071 27 C 2.827774 6.492861 8.628694 4.832617 5.528826 28 C 4.870017 8.770184 10.740887 3.509772 7.875769 29 C 4.211880 7.512525 9.682079 3.509990 6.822291 30 C 5.063326 8.595582 10.690616 2.592111 7.896338 31 C 6.457772 9.729902 11.842301 1.163507 9.212497 32 H 3.327926 4.925528 5.933029 10.929881 2.141532 33 H 2.997173 2.717279 4.209213 9.414285 2.165402 34 H 4.020319 3.298786 3.917583 11.044367 2.202764 35 H 2.764032 5.292034 7.051140 9.268255 2.818818 36 H 4.039431 5.459972 6.747386 11.021193 2.763025 37 H 3.252550 6.374580 7.829945 10.138542 3.497047 38 H 3.751689 1.945939 4.034385 9.612758 1.929711 39 H 5.198543 3.498036 4.753712 11.357116 2.708860 40 H 7.576358 5.866053 5.271779 15.004193 4.724332 41 H 7.518585 5.170311 5.458739 13.820481 4.711521 42 H 6.401180 3.227050 2.154067 12.969237 3.907848 43 H 3.358744 7.255703 8.681535 7.738350 5.766009 44 H 7.142018 2.102564 2.149592 12.017106 4.873378 45 H 4.093711 8.330642 10.071033 5.636207 7.081815 46 H 2.451912 5.724502 7.913528 5.653691 4.736377 47 H 5.836859 9.731878 11.644230 3.490804 8.861377 48 H 4.845714 7.640441 9.859393 3.491149 7.146697 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905514 3.061300 0.000000 15 C 1.502776 2.891382 3.854612 2.489301 0.000000 16 C 3.163359 3.070124 1.395360 3.829242 4.486596 17 C 3.560168 3.635876 1.395881 3.610513 4.890133 18 C 3.665093 4.402249 5.860721 4.277707 2.217201 19 C 4.445809 4.370859 2.449835 4.852898 5.828854 20 C 4.740005 4.792662 2.440234 4.674413 6.151397 21 C 4.803392 2.523905 3.401668 5.991384 5.400258 22 C 3.912923 4.502696 6.154001 4.781113 2.437255 23 C 5.074038 5.063091 2.795241 5.183865 6.521674 24 C 4.924326 5.525246 6.981914 5.317997 3.577938 25 C 5.570154 3.465559 4.006156 6.469614 6.135780 26 C 6.153824 6.678304 8.287726 6.582860 4.722095 27 C 5.200120 5.759574 6.970111 5.365753 4.115428 28 C 7.343973 7.804622 9.381871 7.655489 5.970182 29 C 6.561706 7.031532 8.235447 6.632418 5.500955 30 C 7.521939 7.961339 9.361810 7.679740 6.298334 31 C 8.895120 9.283912 10.655534 8.982868 7.708570 32 H 1.094815 2.806994 2.638067 2.154946 2.114160 33 H 2.845154 1.092482 3.455547 4.187418 2.617620 34 H 2.745124 1.088800 2.861434 4.219292 3.075401 35 H 2.163787 4.186893 3.522920 1.090987 2.739408 36 H 2.169382 4.235550 2.687249 1.093196 3.442140 37 H 2.165134 4.704649 4.008172 1.093090 2.733464 38 H 3.225246 2.418018 2.703415 3.785468 3.728881 39 H 3.744753 3.881857 2.131040 3.612733 4.906713 40 H 5.162147 5.049916 3.426957 5.638191 6.479272 41 H 5.623024 5.705323 3.426525 5.378755 7.006467 42 H 4.968746 2.862452 3.710893 6.238033 5.567066 43 H 4.949706 5.363122 7.152793 5.830714 3.498245 44 H 6.419520 4.448304 4.798245 7.183167 6.978523 45 H 6.339605 6.865944 8.569700 6.883028 4.849190 46 H 4.546133 5.144213 6.109888 4.615951 3.708382 47 H 8.285432 8.716913 10.374160 8.627448 6.868294 48 H 7.026938 7.458736 8.474939 6.967935 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619831 6.751357 0.000000 19 C 1.385809 2.786106 7.982940 0.000000 20 C 2.761952 1.391988 8.096309 2.428467 0.000000 21 C 3.438167 4.091363 6.838606 4.145999 4.710872 22 C 6.647806 7.242820 1.373360 8.010543 8.523336 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880084 7.709290 1.467750 9.231634 9.085140 25 C 4.601340 4.081860 7.278737 5.196792 4.729768 26 C 9.105937 9.076196 2.508231 10.472738 10.449041 27 C 8.052195 7.459979 2.478454 9.349459 8.834830 28 C 10.292092 10.056607 3.777494 11.648693 11.439544 29 C 9.368381 8.618603 3.758438 10.645405 9.979154 30 C 10.413004 9.855467 4.267170 11.730534 11.230195 31 C 11.752542 11.064291 5.695748 13.053160 12.426117 32 H 2.755109 3.855733 4.315419 3.988769 4.828902 33 H 4.123288 4.468839 3.610809 5.446873 5.718833 34 H 2.909493 4.161982 4.710890 4.189722 5.156942 35 H 4.552330 3.809481 4.074758 5.574102 4.968793 36 H 3.364339 2.985236 5.339781 4.150957 3.836334 37 H 4.554229 4.615822 4.323945 5.523086 5.571910 38 H 3.982402 2.867089 4.857860 5.029796 4.179476 39 H 3.355029 1.084350 6.523960 3.870403 2.149298 40 H 2.154308 3.869912 8.650897 1.083854 3.414734 41 H 3.846462 2.167060 8.857135 3.404415 1.084604 42 H 3.346078 4.591642 7.107732 3.979128 5.090610 43 H 7.566516 8.278683 2.219612 8.920987 9.547912 44 H 5.482126 4.606858 7.994531 5.956910 5.141109 45 H 9.245334 9.484013 2.740932 10.617527 10.833435 46 H 7.273073 6.486960 2.665759 8.524194 7.850017 47 H 11.233621 11.093895 4.655401 12.600021 12.476185 48 H 9.695528 8.687892 4.628098 10.914025 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852699 0.000000 23 C 4.711890 8.834448 0.000000 24 C 7.857867 2.536433 9.744884 0.000000 25 C 2.089669 7.649422 5.229570 7.998786 0.000000 26 C 8.954507 3.030227 11.058676 1.403574 9.168569 27 C 7.979687 3.768083 9.669150 1.403586 7.765720 28 C 10.000995 4.411827 12.147702 2.425105 10.003147 29 C 9.135184 4.951210 10.891631 2.425922 8.729710 30 C 10.085305 5.212704 12.075190 2.799658 9.806241 31 C 11.320380 6.617606 13.334534 4.228262 10.891744 32 H 4.797435 4.233916 4.856185 5.688928 5.924349 33 H 3.247613 3.774734 6.101613 4.628351 3.889824 34 H 2.645931 4.495225 5.140687 5.978498 4.132535 35 H 6.304390 4.871078 5.720425 4.863606 6.451928 36 H 5.961875 5.803228 4.323628 6.375091 6.415193 37 H 6.875994 4.697996 5.949096 5.370903 7.496788 38 H 3.671577 5.579693 5.076556 5.535302 3.129977 39 H 4.555918 7.206201 3.375134 7.309510 4.105575 40 H 4.635742 8.529843 2.164046 9.964672 5.930759 41 H 5.521472 9.389673 2.146654 9.745904 5.205975 42 H 1.080770 6.920691 4.803185 8.245085 3.149569 43 H 7.583061 1.081193 9.807261 2.945888 8.443073 44 H 3.134987 8.478687 5.778047 8.577810 1.081206 45 H 9.134309 2.739036 11.322258 2.164495 9.572901 46 H 7.321101 4.028626 8.747721 2.148061 6.997840 47 H 10.884250 5.077075 13.148074 3.409861 10.945863 48 H 9.436935 5.892744 11.026517 3.411012 8.802403 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134056 8.076501 7.512417 8.386175 33 H 5.729679 4.906643 6.822944 6.145691 7.004377 34 H 7.021934 6.424078 8.241379 7.736779 8.559360 35 H 6.186993 4.660456 7.124844 5.841046 6.979167 36 H 7.660834 6.340027 8.715116 7.573994 8.679970 37 H 6.510602 5.574560 7.607225 6.818845 7.744395 38 H 6.873967 5.161406 7.720600 6.237121 7.446308 39 H 8.703667 6.880742 9.574887 7.945429 9.240763 40 H 11.149274 10.189541 12.374625 11.513523 12.544608 41 H 11.132873 9.363539 12.047639 10.425990 11.729005 42 H 9.277044 8.527432 10.405529 9.740927 10.619004 43 H 2.927947 4.310999 4.259805 5.312142 5.292807 44 H 9.750259 8.194368 10.476535 9.039811 10.153620 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319069 3.301871 0.000000 34 H 9.922195 2.578396 1.778530 0.000000 35 H 8.218491 3.061680 4.287961 4.726961 0.000000 36 H 9.954895 2.501476 4.742699 4.520649 1.775697 37 H 9.050360 2.484126 4.905690 4.855737 1.774316 38 H 8.611297 4.033206 2.565761 3.473826 3.486037 39 H 10.380501 4.308746 4.507656 4.621858 3.489792 40 H 13.894219 4.521062 6.126064 4.663041 6.454510 41 H 12.859152 5.806968 6.570262 6.160506 5.525906 42 H 11.901940 4.726186 3.641567 2.544433 6.711327 43 H 6.626883 5.172551 4.590408 5.260754 5.933781 44 H 11.144749 6.857489 4.779713 5.184144 7.047421 45 H 4.583158 6.842908 5.942484 7.045510 6.646651 46 H 4.597876 5.562348 4.407637 5.911433 3.817355 47 H 2.673530 8.957457 7.718391 9.087664 8.140889 48 H 2.673378 8.041158 6.631784 8.262679 6.066215 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982521 4.821384 0.000000 39 H 3.131059 4.670167 2.395803 0.000000 40 H 4.963754 6.182572 6.006872 4.954178 0.000000 41 H 4.503587 6.272925 4.732643 2.501319 4.303077 42 H 6.195822 7.015688 4.497003 5.225871 4.232068 43 H 6.849292 5.675175 6.556700 8.260961 9.374972 44 H 7.091297 8.242628 3.648791 4.462461 6.722094 45 H 7.969796 6.712215 7.409295 9.222969 11.206590 46 H 5.513298 4.975280 4.239745 5.852969 9.414963 47 H 9.700040 8.515768 8.756410 10.637383 13.289653 48 H 7.821525 7.238631 6.321458 7.909395 11.838681 41 42 43 44 45 41 H 0.000000 42 H 5.990876 0.000000 43 H 10.432570 7.585249 0.000000 44 H 5.411275 4.166685 9.274868 0.000000 45 H 11.589534 9.336294 2.281896 10.236949 0.000000 46 H 8.334120 7.931535 4.777174 7.397987 4.298750 47 H 13.104866 11.244190 4.716771 11.428401 2.459646 48 H 10.351450 10.131861 6.331939 8.992094 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628220 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3062678260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2520030418 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000004 0.000003 Rot= 1.000000 -0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2411 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3357 2802. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001450 -0.000001770 -0.000000996 2 9 0.000001035 -0.000001155 0.000001153 3 9 -0.000000550 0.000000948 0.000002562 4 8 -0.000000572 0.000001036 0.000000907 5 7 0.000000234 0.000000062 0.000001592 6 7 -0.000000164 -0.000000600 -0.000001242 7 7 -0.000000194 0.000000232 0.000002641 8 7 -0.000000390 -0.000000699 0.000003931 9 7 -0.000000673 0.000001081 -0.000003260 10 6 -0.000000281 0.000000446 0.000000300 11 6 0.000000384 -0.000000752 -0.000000596 12 6 0.000000206 -0.000000927 0.000001034 13 6 -0.000000006 0.000000205 0.000001590 14 6 -0.000000429 0.000000906 -0.000001048 15 6 0.000000330 -0.000000260 -0.000001805 16 6 0.000000513 -0.000000204 0.000000949 17 6 -0.000000822 0.000001169 0.000001311 18 6 0.000001228 -0.000000319 -0.000001533 19 6 -0.000000380 -0.000000145 0.000001408 20 6 -0.000000840 0.000001333 0.000001897 21 6 0.000000481 -0.000000668 0.000003563 22 6 0.000000953 -0.000001461 -0.000002181 23 6 -0.000000589 0.000000514 0.000002422 24 6 -0.000000111 -0.000000427 -0.000002264 25 6 0.000000987 -0.000000245 0.000003492 26 6 0.000000070 -0.000000756 -0.000002766 27 6 -0.000000362 0.000000250 -0.000001157 28 6 0.000000552 -0.000000255 -0.000003284 29 6 -0.000000719 0.000001002 -0.000002331 30 6 -0.000000321 0.000000242 -0.000002367 31 6 -0.000000379 0.000001055 -0.000003179 32 1 0.000000386 -0.000000764 -0.000000542 33 1 0.000000526 -0.000000863 0.000000739 34 1 0.000000991 -0.000001169 0.000001217 35 1 -0.000000765 0.000000985 -0.000001282 36 1 -0.000000623 0.000000795 -0.000000927 37 1 -0.000000187 0.000000268 -0.000002073 38 1 -0.000000546 0.000000687 0.000001162 39 1 -0.000001225 0.000001603 0.000001219 40 1 0.000000487 -0.000000626 0.000001910 41 1 -0.000001349 0.000001970 0.000002284 42 1 0.000000956 -0.000001658 0.000003198 43 1 0.000001385 -0.000002129 -0.000002112 44 1 -0.000000640 0.000000743 0.000004157 45 1 0.000001085 -0.000001386 -0.000002958 46 1 -0.000000653 0.000000904 -0.000001410 47 1 0.000000549 -0.000000742 -0.000003485 48 1 -0.000001021 0.000001543 -0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004157 RMS 0.000001435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000151 Search for a local minimum. Step number 170 out of a maximum of 270 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 170 DE= 4.91D-11 DEPred=-4.56D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.32761434D-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: 0.39330 0.60670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004986 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13161 D102 0.02266 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00625 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.957763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626967 2 9 0 -3.562397 -1.014984 1.752427 3 9 0 -6.953968 -0.905603 -1.479308 4 8 0 -0.769887 0.274410 -1.204645 5 7 0 -2.137335 1.986085 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854311 2.696413 -0.350232 8 7 0 -3.725081 3.486007 0.631367 9 7 0 8.612467 0.930595 -1.744877 10 6 0 -1.497531 -0.216582 -0.102436 11 6 0 -0.873335 -1.583195 0.304557 12 6 0 -1.380400 0.793583 1.067037 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802355 -2.536714 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934269 -0.801751 0.468438 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655410 -0.964874 1.078217 19 6 0 -5.274558 -0.972003 0.160039 20 6 0 -4.752580 -0.369370 -2.133828 21 6 0 -3.259331 2.458870 1.324973 22 6 0 2.411234 -1.234820 2.402462 23 6 0 -5.660632 -0.748162 -1.155015 24 6 0 3.942451 -0.572231 0.492005 25 6 0 -2.835233 3.584357 -0.383868 26 6 0 5.139125 -0.645855 1.221778 27 6 0 3.981903 -0.108035 -0.832012 28 6 0 6.341860 -0.258898 0.652611 29 6 0 5.179290 0.280084 -1.412959 30 6 0 6.366925 0.207653 -0.670663 31 6 0 7.604538 0.605932 -1.262776 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329670 1.063312 1.196385 34 1 0 -1.763202 0.383648 2.000258 35 1 0 -0.133375 -2.135631 -1.652289 36 1 0 -1.793945 -2.674870 -1.328520 37 1 0 -0.424960 -3.511926 -0.571093 38 1 0 -0.984558 1.224238 -1.279162 39 1 0 -2.686342 0.080421 -2.518311 40 1 0 -5.988809 -1.266196 0.920325 41 1 0 -5.089221 -0.205178 -3.151708 42 1 0 -3.685176 2.035976 2.223795 43 1 0 3.094479 -1.210529 3.240056 44 1 0 -2.900059 4.327743 -1.166288 45 1 0 5.136998 -1.019487 2.240736 46 1 0 3.056233 -0.054306 -1.394933 47 1 0 7.263712 -0.320167 1.221966 48 1 0 5.202741 0.640977 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819703 7 N 5.870446 4.594910 6.344749 2.787847 1.350815 8 N 7.094321 4.641353 5.845246 4.734814 2.188177 9 N 9.345411 12.815761 15.676609 9.420775 11.088887 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814175 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112574 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329859 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883537 3.513151 5.730098 4.167513 1.340834 22 C 1.712618 6.012915 10.143152 5.040688 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622823 11.078319 5.079523 6.601696 25 C 7.016889 5.123130 6.190615 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026103 10.984006 4.781697 6.661497 28 C 6.077430 9.993777 13.481186 7.369584 8.772056 29 C 6.285473 9.386904 12.191235 5.952826 7.821745 30 C 6.759673 10.293573 13.391768 7.157072 8.805771 31 C 8.184271 11.679865 14.638365 8.381186 10.045598 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292312 6.380721 3.357084 2.058581 35 H 4.400364 4.960457 6.932776 2.532554 5.180698 36 H 4.822495 3.921081 5.457003 3.124467 5.120378 37 H 3.893417 4.634326 7.088421 3.854440 5.911095 38 H 5.145713 4.566169 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043394 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779752 3.089599 5.748988 4.832828 2.128672 43 H 2.449533 6.823876 11.105704 6.074022 6.612440 44 H 7.958826 6.123914 6.627223 4.579150 3.128667 45 H 4.435732 8.713090 12.650817 6.959606 8.008252 46 H 4.892906 7.391551 10.046689 3.844926 5.982847 47 H 6.781245 10.861344 14.483855 8.413125 9.690656 48 H 7.109329 9.854697 12.292000 6.109301 8.119330 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984054 2.255388 0.000000 9 N 7.602850 10.705914 12.821534 0.000000 10 C 3.190632 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570199 2.419505 3.596732 10.381860 1.549781 13 C 4.631069 3.311403 4.125343 11.732345 1.531776 14 C 3.005331 5.364983 6.865022 10.069399 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500760 4.151336 4.295948 12.857697 2.570216 17 C 5.440477 3.593331 4.419228 12.084298 2.544849 18 C 1.375787 5.981895 7.792347 6.859242 4.381872 19 C 6.831899 5.041403 4.743088 14.145601 3.860762 20 C 6.782831 4.580415 4.854481 13.433751 3.839953 21 C 6.063974 2.199277 1.324018 12.357151 3.507061 22 C 2.314894 6.420810 7.942125 7.768187 4.752870 23 C 7.360570 5.196234 4.986553 14.383585 4.326882 24 C 2.448881 6.707894 8.676391 5.391769 5.483908 25 C 6.430238 1.323550 1.353589 11.829820 4.039281 26 C 3.734634 7.908863 9.797704 4.832220 6.781078 27 C 2.827771 6.492953 8.628801 4.832619 5.528857 28 C 4.870018 8.770221 10.740953 3.509771 7.875782 29 C 4.211877 7.512628 9.682202 3.509991 6.822323 30 C 5.063325 8.595658 10.690719 2.592111 7.896362 31 C 6.457771 9.729989 11.842419 1.163507 9.212523 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997223 2.717273 4.209217 9.414375 2.165401 34 H 4.020358 3.298786 3.917584 11.044442 2.202766 35 H 2.764024 5.292034 7.051117 9.268229 2.818815 36 H 4.039422 5.459979 6.747358 11.021168 2.763028 37 H 3.252523 6.374582 7.829928 10.138484 3.497047 38 H 3.751704 1.945940 4.034375 9.612804 1.929711 39 H 5.198542 3.498036 4.753679 11.357116 2.708862 40 H 7.576366 5.866059 5.271754 15.004214 4.724331 41 H 7.518579 5.170313 5.458698 13.820471 4.711520 42 H 6.401220 3.227051 2.154068 12.969358 3.907833 43 H 3.358744 7.255680 8.681538 7.738356 5.765999 44 H 7.142046 2.102564 2.149591 12.017222 4.873372 45 H 4.093716 8.330632 10.071047 5.636205 7.081814 46 H 2.451907 5.724622 7.913654 5.653692 4.736417 47 H 5.836860 9.731901 11.644283 3.490803 8.861386 48 H 4.845710 7.640574 9.859544 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665094 4.402278 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852880 5.828857 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803385 2.523904 3.401646 5.991367 5.400266 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525292 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006143 6.469604 6.135780 26 C 6.153826 6.678333 8.287731 6.582858 4.722097 27 C 5.200117 5.759652 6.970129 5.365716 4.115426 28 C 7.343974 7.804663 9.381879 7.655480 5.970183 29 C 6.561703 7.031614 8.235466 6.632379 5.500953 30 C 7.521939 7.961404 9.361824 7.679715 6.298334 31 C 8.895119 9.283984 10.655550 8.982840 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745129 1.088800 2.861438 4.219294 3.075416 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162144 5.049916 3.426957 5.638172 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567076 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339611 6.865950 8.569701 6.883043 4.849195 46 H 4.546127 5.144310 6.109911 4.615898 3.708378 47 H 8.285434 8.716944 10.374166 8.627445 6.868295 48 H 7.026933 7.458834 8.474963 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091336 6.838645 4.145974 4.710843 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601331 4.081842 7.278760 5.196784 4.729750 26 C 9.105949 9.076192 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292106 10.056604 3.777494 11.648704 11.439539 29 C 9.368404 8.618607 3.758438 10.645421 9.979153 30 C 10.413023 9.855469 4.267171 11.730549 11.230192 31 C 11.752564 11.064294 5.695749 13.053176 12.426115 32 H 2.755113 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610845 5.446873 5.718831 34 H 2.909497 4.161985 4.710924 4.189727 5.156945 35 H 4.552309 3.809458 4.074758 5.574076 4.968764 36 H 3.364316 2.985233 5.339778 4.150931 3.836322 37 H 4.554221 4.615818 4.323931 5.523075 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846462 2.167060 8.857128 3.404414 1.084604 42 H 3.346045 4.591609 7.107776 3.979091 5.090571 43 H 7.566523 8.278674 2.219612 8.920996 9.547906 44 H 5.482119 4.606842 7.994550 5.956904 5.141093 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273097 6.486968 2.665758 8.524211 7.850019 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695554 8.687900 4.628098 10.914042 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857930 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229558 7.998836 0.000000 26 C 8.954553 3.030227 11.058678 1.403573 9.168597 27 C 7.979790 3.768085 9.669155 1.403586 7.765818 28 C 10.001060 4.411828 12.147704 2.425106 10.003196 29 C 9.135300 4.951213 10.891636 2.425923 8.729824 30 C 10.085402 5.212707 12.075194 2.799659 9.806329 31 C 11.320489 6.617608 13.334539 4.228263 10.891847 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628409 3.889822 34 H 2.645932 4.495234 5.140691 5.978546 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961851 5.803232 4.323606 6.375080 6.415183 37 H 6.875982 4.698004 5.949085 5.370872 7.496779 38 H 3.671570 5.579670 5.076559 5.535318 3.129970 39 H 4.555894 7.206188 3.375134 7.309504 4.105555 40 H 4.635721 8.529856 2.164046 9.964686 5.930752 41 H 5.521442 9.389664 2.146654 9.745895 5.205956 42 H 1.080770 6.920712 4.803146 8.245152 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443059 44 H 3.134987 8.478675 5.778037 8.577856 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572899 46 H 7.321221 4.028628 8.747727 2.148060 6.997964 47 H 10.884304 5.077076 13.148075 3.409861 10.945899 48 H 9.437073 5.892747 11.026523 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729713 4.906741 6.822994 6.145793 7.004456 34 H 7.021967 6.424152 8.241423 7.736859 8.559425 35 H 6.186998 4.660419 7.124841 5.841007 6.979145 36 H 7.660834 6.339998 8.715110 7.573962 8.679949 37 H 6.510590 5.574494 7.607201 6.818776 7.744345 38 H 6.873968 5.161455 7.720611 6.237175 7.446343 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149287 10.189559 12.374640 11.513541 12.544626 41 H 11.132863 9.363531 12.047628 10.425980 11.728994 42 H 9.277098 8.527534 10.405601 9.741042 10.619105 43 H 2.927947 4.311003 4.259808 5.312148 5.292813 44 H 9.750283 8.194466 10.476581 9.039927 10.153708 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319155 3.301868 0.000000 34 H 9.922266 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726966 0.000000 36 H 9.954872 2.501473 4.742704 4.520646 1.775697 37 H 9.050305 2.484130 4.905696 4.855742 1.774315 38 H 8.611338 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489774 40 H 13.894239 4.521065 6.126064 4.663045 6.454484 41 H 12.859141 5.806976 6.570259 6.160509 5.525877 42 H 11.902053 4.726169 3.641575 2.544434 6.711306 43 H 6.626889 5.172553 4.590397 5.260757 5.933793 44 H 11.144853 6.857484 4.779711 5.184143 7.047407 45 H 4.583158 6.842913 5.942490 7.045522 6.646672 46 H 4.597876 5.562343 4.407759 5.911521 3.817295 47 H 2.673530 8.957458 7.718427 9.087699 8.140893 48 H 2.673378 8.041152 6.631903 8.262771 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131070 4.670167 2.395804 0.000000 40 H 4.963723 6.182560 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195786 7.015670 4.496995 5.225843 4.232032 43 H 6.849298 5.675186 6.556673 8.260947 9.374986 44 H 7.091290 8.242620 3.648785 4.462442 6.722089 45 H 7.969809 6.712229 7.409280 9.222959 11.206602 46 H 5.513256 4.975193 4.239819 5.852973 9.414981 47 H 9.700039 8.515754 8.756413 10.637373 13.289667 48 H 7.821482 7.238544 6.321532 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990838 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411257 4.166685 9.274849 0.000000 45 H 11.589526 9.336322 2.281890 10.236941 0.000000 46 H 8.334113 7.931650 4.777179 7.398111 4.298749 47 H 13.104854 11.244253 4.716772 11.428432 2.459644 48 H 10.351440 10.131995 6.331946 8.992245 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058516999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515868213 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001212 -0.000001711 -0.000001290 2 9 0.000000817 -0.000001153 0.000000983 3 9 -0.000000674 0.000000894 0.000002578 4 8 -0.000000554 0.000000815 0.000000605 5 7 0.000000359 -0.000000372 0.000002082 6 7 0.000000178 -0.000000151 -0.000001336 7 7 -0.000000283 0.000000095 0.000002743 8 7 0.000000118 -0.000000352 0.000003969 9 7 -0.000000808 0.000001156 -0.000003241 10 6 -0.000000089 0.000000083 0.000000530 11 6 0.000000123 -0.000000235 -0.000000593 12 6 0.000000425 -0.000000644 0.000001155 13 6 -0.000000227 0.000000248 0.000001076 14 6 -0.000000385 0.000000552 -0.000001230 15 6 0.000000474 -0.000000593 -0.000001150 16 6 0.000000301 -0.000000322 0.000001227 17 6 -0.000000750 0.000001093 0.000001505 18 6 0.000000483 -0.000000689 -0.000001807 19 6 0.000000066 -0.000000148 0.000001792 20 6 -0.000000916 0.000001331 0.000001932 21 6 0.000000733 -0.000001038 0.000003155 22 6 0.000001108 -0.000001530 -0.000001907 23 6 -0.000000508 0.000000693 0.000002089 24 6 0.000000210 -0.000000320 -0.000002109 25 6 0.000000044 0.000000152 0.000003504 26 6 0.000000512 -0.000000780 -0.000002717 27 6 -0.000000384 0.000000520 -0.000001775 28 6 0.000000309 -0.000000425 -0.000002940 29 6 -0.000000707 0.000000932 -0.000002174 30 6 -0.000000335 0.000000424 -0.000002665 31 6 -0.000000407 0.000000879 -0.000003090 32 1 0.000000500 -0.000000712 -0.000000569 33 1 0.000000533 -0.000000799 0.000000855 34 1 0.000000923 -0.000001306 0.000001085 35 1 -0.000000719 0.000001043 -0.000001286 36 1 -0.000000569 0.000000829 -0.000000875 37 1 -0.000000224 0.000000344 -0.000002032 38 1 -0.000000556 0.000000762 0.000001233 39 1 -0.000001151 0.000001576 0.000001300 40 1 0.000000423 -0.000000637 0.000001922 41 1 -0.000001411 0.000001975 0.000002194 42 1 0.000000984 -0.000001458 0.000003015 43 1 0.000001461 -0.000002079 -0.000002138 44 1 -0.000000565 0.000000749 0.000004098 45 1 0.000001034 -0.000001419 -0.000002950 46 1 -0.000000608 0.000000899 -0.000001381 47 1 0.000000577 -0.000000756 -0.000003456 48 1 -0.000001078 0.000001585 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004098 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000029 Search for a local minimum. Step number 171 out of a maximum of 270 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 171 DE= -8.09D-11 DEPred=-6.96D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.25567793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89925 0.10075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 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 3.30567 0.00000 -0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 0.00000 -0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 -0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 -0.00000 0.00000 -0.00000 2.04590 A41 2.15537 0.00000 -0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 0.00000 2.13213 A43 2.05793 0.00000 -0.00000 0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A50 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 -0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.042593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634625 2.626966 2 9 0 -3.562396 -1.014982 1.752428 3 9 0 -6.953970 -0.905603 -1.479304 4 8 0 -0.769888 0.274406 -1.204648 5 7 0 -2.137331 1.986085 0.763331 6 7 0 1.555953 -1.069002 0.257763 7 7 0 -1.854308 2.696410 -0.350238 8 7 0 -3.725073 3.486011 0.631365 9 7 0 8.612464 0.930606 -1.744873 10 6 0 -1.497531 -0.216584 -0.102438 11 6 0 -0.873336 -1.583197 0.304557 12 6 0 -1.380398 0.793583 1.067035 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802357 -2.536718 -0.889498 15 6 0 0.488935 -1.406947 0.914054 16 6 0 -3.934269 -0.801750 0.468439 17 6 0 -3.417889 -0.209616 -1.772298 18 6 0 2.655409 -0.964876 1.078217 19 6 0 -5.274558 -0.972002 0.160042 20 6 0 -4.752582 -0.369372 -2.133826 21 6 0 -3.259324 2.458874 1.324971 22 6 0 2.411234 -1.234825 2.402461 23 6 0 -5.660633 -0.748162 -1.155012 24 6 0 3.942449 -0.572231 0.492005 25 6 0 -2.835227 3.584357 -0.383873 26 6 0 5.139124 -0.645860 1.221777 27 6 0 3.981900 -0.108029 -0.832009 28 6 0 6.341859 -0.258900 0.652610 29 6 0 5.179287 0.280094 -1.412956 30 6 0 6.366923 0.207658 -0.670660 31 6 0 7.604536 0.605940 -1.262773 32 1 0 -1.531700 -2.009327 1.068488 33 1 0 -0.329668 1.063310 1.196381 34 1 0 -1.763200 0.383649 2.000256 35 1 0 -0.133376 -2.135635 -1.652288 36 1 0 -1.793947 -2.674872 -1.328520 37 1 0 -0.424963 -3.511929 -0.571091 38 1 0 -0.984557 1.224234 -1.279166 39 1 0 -2.686344 0.080417 -2.518312 40 1 0 -5.988809 -1.266192 0.920329 41 1 0 -5.089224 -0.205181 -3.151706 42 1 0 -3.685169 2.035983 2.223795 43 1 0 3.094479 -1.210534 3.240055 44 1 0 -2.900053 4.327742 -1.166294 45 1 0 5.136998 -1.019497 2.240732 46 1 0 3.056230 -0.054296 -1.394929 47 1 0 7.263711 -0.320173 1.221964 48 1 0 5.202737 0.640992 -2.436266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998379 3.466341 6.049072 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058256 4.819700 7 N 5.870449 4.594910 6.344749 2.787847 1.350815 8 N 7.094324 4.641356 5.845252 4.734815 2.188177 9 N 9.345411 12.815757 15.676609 9.420773 11.088878 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593849 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112575 6.391459 2.828921 4.996974 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254451 9.944073 4.298831 5.637169 19 C 6.553961 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558644 21 C 5.883539 3.513153 5.730102 4.167513 1.340834 22 C 1.712618 6.012913 10.143152 5.040689 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078319 5.079522 6.601692 25 C 7.016892 5.123131 6.190618 3.986863 2.087489 26 C 4.703081 8.725496 12.393798 6.453747 7.751394 27 C 4.966721 8.026100 10.984005 4.781694 6.661487 28 C 6.077430 9.993775 13.481185 7.369584 8.772052 29 C 6.285472 9.386900 12.191235 5.952823 7.821735 30 C 6.759673 10.293570 13.391768 7.157071 8.805764 31 C 8.184271 11.679862 14.638365 8.381185 10.045590 32 H 2.797563 2.362250 6.091836 3.311034 4.052558 33 H 3.242727 3.883171 7.410620 2.565366 2.075257 34 H 3.292184 2.292311 6.380721 3.357084 2.058581 35 H 4.400362 4.960458 6.932778 2.532554 5.180698 36 H 4.822494 3.921083 5.457004 3.124466 5.120378 37 H 3.893415 4.634326 7.088422 3.854440 5.911095 38 H 5.145716 4.566169 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331555 3.834341 40 H 6.972097 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370553 42 H 5.779754 3.089603 5.748994 4.832829 2.128672 43 H 2.449533 6.823874 11.105704 6.074024 6.612441 44 H 7.958829 6.123915 6.627225 4.579149 3.128667 45 H 4.435731 8.713089 12.650817 6.959608 8.008253 46 H 4.892906 7.391548 10.046688 3.844922 5.982835 47 H 6.781244 10.861342 14.483855 8.413126 9.690654 48 H 7.109329 9.854693 12.292000 6.109297 8.119317 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984051 2.255388 0.000000 9 N 7.602850 10.705905 12.821522 0.000000 10 C 3.190631 2.945204 4.382878 10.306583 0.000000 11 C 2.483552 4.439155 5.825468 10.024957 1.556565 12 C 3.570196 2.419505 3.596732 10.381854 1.549781 13 C 4.631068 3.311403 4.125347 11.732344 1.531776 14 C 3.005332 5.364982 6.865024 10.069402 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500759 4.151336 4.295952 12.857695 2.570216 17 C 5.440477 3.593331 4.419232 12.084298 2.544848 18 C 1.375787 5.981893 7.792344 6.859242 4.381871 19 C 6.831899 5.041402 4.743093 14.145600 3.860762 20 C 6.782831 4.580415 4.854486 13.433752 3.839953 21 C 6.063970 2.199277 1.324018 12.357139 3.507062 22 C 2.314894 6.420811 7.942124 7.768187 4.752870 23 C 7.360570 5.196234 4.986558 14.383585 4.326882 24 C 2.448881 6.707890 8.676385 5.391769 5.483907 25 C 6.430235 1.323550 1.353589 11.829808 4.039281 26 C 3.734633 7.908862 9.797701 4.832220 6.781078 27 C 2.827772 6.492943 8.628790 4.832619 5.528854 28 C 4.870017 8.770218 10.740947 3.509772 7.875782 29 C 4.211877 7.512618 9.682189 3.509991 6.822320 30 C 5.063325 8.595650 10.690709 2.592111 7.896360 31 C 6.457772 9.729981 11.842407 1.163507 9.212521 32 H 3.327925 4.925528 5.933019 10.929879 2.141533 33 H 2.997219 2.717273 4.209217 9.414367 2.165401 34 H 4.020355 3.298785 3.917583 11.044436 2.202766 35 H 2.764025 5.292033 7.051118 9.268232 2.818815 36 H 4.039423 5.459978 6.747361 11.021171 2.763028 37 H 3.252525 6.374581 7.829930 10.138489 3.497047 38 H 3.751703 1.945939 4.034376 9.612800 1.929712 39 H 5.198542 3.498035 4.753682 11.357116 2.708862 40 H 7.576365 5.866059 5.271758 15.004212 4.724331 41 H 7.518579 5.170313 5.458703 13.820472 4.711520 42 H 6.401217 3.227051 2.154068 12.969347 3.907835 43 H 3.358744 7.255682 8.681538 7.738356 5.766000 44 H 7.142043 2.102564 2.149592 12.017210 4.873372 45 H 4.093715 8.330634 10.071047 5.636206 7.081815 46 H 2.451907 5.724609 7.913641 5.653692 4.736413 47 H 5.836860 9.731900 11.644279 3.490803 8.861385 48 H 4.845710 7.640560 9.859528 3.491151 7.146733 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486599 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665093 4.402276 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852881 5.828856 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803386 2.523904 3.401649 5.991369 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924325 5.525288 6.981922 5.317984 3.577937 25 C 5.570150 3.465557 4.006145 6.469604 6.135780 26 C 6.153826 6.678331 8.287730 6.582858 4.722097 27 C 5.200117 5.759645 6.970127 5.365720 4.115426 28 C 7.343974 7.804660 9.381878 7.655480 5.970183 29 C 6.561703 7.031607 8.235464 6.632383 5.500953 30 C 7.521939 7.961399 9.361823 7.679718 6.298334 31 C 8.895120 9.283978 10.655549 8.982844 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187424 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075416 35 H 2.163787 4.186896 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165135 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785472 3.728875 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162144 5.049916 3.426957 5.638173 6.479276 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968736 2.862451 3.710868 6.238012 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339610 6.865951 8.569701 6.883040 4.849194 46 H 4.546128 5.144300 6.109908 4.615904 3.708378 47 H 8.285434 8.716942 10.374165 8.627445 6.868295 48 H 7.026934 7.458825 8.474960 6.967890 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438149 4.091339 6.838641 4.145978 4.710847 22 C 6.647812 7.242813 1.373359 8.010550 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880097 7.709289 1.467750 9.231644 9.085137 25 C 4.601333 4.081844 7.278758 5.196786 4.729753 26 C 9.105948 9.076192 2.508231 10.472746 10.449037 27 C 8.052214 7.459982 2.478453 9.349472 8.834829 28 C 10.292105 10.056604 3.777494 11.648703 11.439539 29 C 9.368401 8.618607 3.758438 10.645419 9.979153 30 C 10.413021 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064294 5.695749 13.053174 12.426115 32 H 2.755112 3.855741 4.315420 3.988773 4.828908 33 H 4.123287 4.468837 3.610842 5.446873 5.718831 34 H 2.909497 4.161985 4.710921 4.189727 5.156945 35 H 4.552310 3.809459 4.074758 5.574077 4.968765 36 H 3.364317 2.985233 5.339778 4.150932 3.836323 37 H 4.554221 4.615818 4.323932 5.523075 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346050 4.591613 7.107772 3.979096 5.090576 43 H 7.566522 8.278675 2.219612 8.920995 9.547907 44 H 5.482120 4.606844 7.994548 5.956906 5.141096 45 H 9.245341 9.484008 2.740933 10.617534 10.833431 46 H 7.273094 6.486967 2.665758 8.524209 7.850018 47 H 11.233632 11.093891 4.655401 12.600030 12.476180 48 H 9.695551 8.687899 4.628098 10.914041 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711866 8.834449 0.000000 24 C 7.857924 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998831 0.000000 26 C 8.954549 3.030227 11.058678 1.403573 9.168595 27 C 7.979779 3.768084 9.669155 1.403586 7.765808 28 C 10.001054 4.411828 12.147704 2.425106 10.003192 29 C 9.135288 4.951212 10.891636 2.425923 8.729812 30 C 10.085393 5.212707 12.075194 2.799659 9.806321 31 C 11.320479 6.617608 13.334539 4.228263 10.891836 32 H 4.797426 4.233918 4.856190 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628404 3.889822 34 H 2.645932 4.495234 5.140691 5.978542 4.132535 35 H 6.304375 4.871087 5.720397 4.863597 6.451914 36 H 5.961853 5.803232 4.323607 6.375081 6.415183 37 H 6.875983 4.698003 5.949086 5.370874 7.496780 38 H 3.671571 5.579672 5.076559 5.535316 3.129970 39 H 4.555896 7.206189 3.375134 7.309504 4.105557 40 H 4.635725 8.529854 2.164046 9.964684 5.930754 41 H 5.521446 9.389665 2.146654 9.745895 5.205959 42 H 1.080770 6.920710 4.803151 8.245146 3.149570 43 H 7.583068 1.081193 9.807262 2.945890 8.443060 44 H 3.134987 8.478675 5.778039 8.577852 1.081206 45 H 9.134326 2.739035 11.322259 2.164496 9.572900 46 H 7.321209 4.028627 8.747726 2.148060 6.997950 47 H 10.884300 5.077076 13.148075 3.409861 10.945896 48 H 9.437059 5.892746 11.026522 3.411013 8.802534 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076502 7.512414 8.386173 33 H 5.729711 4.906732 6.822990 6.145783 7.004449 34 H 7.021965 6.424146 8.241420 7.736851 8.559420 35 H 6.186997 4.660423 7.124841 5.841012 6.979148 36 H 7.660834 6.340001 8.715110 7.573965 8.679952 37 H 6.510590 5.574501 7.607202 6.818782 7.744350 38 H 6.873968 5.161450 7.720610 6.237169 7.446339 39 H 8.703659 6.880741 9.574880 7.945428 9.240760 40 H 11.149286 10.189557 12.374639 11.513539 12.544624 41 H 11.132863 9.363531 12.047629 10.425980 11.728995 42 H 9.277094 8.527524 10.405595 9.741031 10.619096 43 H 2.927947 4.311003 4.259807 5.312147 5.292812 44 H 9.750281 8.194455 10.476576 9.039914 10.153699 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319147 3.301868 0.000000 34 H 9.922260 2.578395 1.778530 0.000000 35 H 8.218469 3.061681 4.287971 4.726965 0.000000 36 H 9.954875 2.501474 4.742704 4.520647 1.775697 37 H 9.050310 2.484129 4.905695 4.855743 1.774315 38 H 8.611334 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308755 4.507654 4.621861 3.489775 40 H 13.894237 4.521064 6.126064 4.663045 6.454486 41 H 12.859141 5.806975 6.570259 6.160509 5.525879 42 H 11.902042 4.726172 3.641574 2.544433 6.711308 43 H 6.626889 5.172553 4.590398 5.260757 5.933792 44 H 11.144843 6.857485 4.779711 5.184143 7.047407 45 H 4.583158 6.842913 5.942491 7.045523 6.646670 46 H 4.597876 5.562344 4.407747 5.911512 3.817301 47 H 2.673531 8.957458 7.718425 9.087697 8.140893 48 H 2.673378 8.041153 6.631891 8.262762 6.066167 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131069 4.670167 2.395804 0.000000 40 H 4.963725 6.182560 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195790 7.015673 4.496996 5.225846 4.232038 43 H 6.849297 5.675185 6.556675 8.260948 9.374985 44 H 7.091290 8.242620 3.648785 4.462443 6.722091 45 H 7.969808 6.712226 7.409282 9.222960 11.206601 46 H 5.513261 4.975202 4.239811 5.852972 9.414979 47 H 9.700039 8.515754 8.756414 10.637374 13.289666 48 H 7.821486 7.238552 6.321524 7.909398 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990843 0.000000 43 H 10.432561 7.585268 0.000000 44 H 5.411259 4.166686 9.274850 0.000000 45 H 11.589526 9.336321 2.281891 10.236943 0.000000 46 H 8.334113 7.931638 4.777178 7.398097 4.298749 47 H 13.104855 11.244248 4.716772 11.428430 2.459645 48 H 10.351441 10.131981 6.331945 8.992229 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058787698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516139021 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3132 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 264 162. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001189 -0.000001695 -0.000001282 2 9 0.000000808 -0.000001165 0.000000981 3 9 -0.000000652 0.000000893 0.000002582 4 8 -0.000000530 0.000000777 0.000000596 5 7 0.000000460 -0.000000420 0.000002038 6 7 0.000000159 -0.000000214 -0.000001268 7 7 -0.000000292 0.000000198 0.000002791 8 7 0.000000120 -0.000000341 0.000003890 9 7 -0.000000829 0.000001114 -0.000003236 10 6 -0.000000059 0.000000103 0.000000522 11 6 0.000000162 -0.000000248 -0.000000590 12 6 0.000000434 -0.000000655 0.000001182 13 6 -0.000000187 0.000000263 0.000001083 14 6 -0.000000381 0.000000564 -0.000001237 15 6 0.000000470 -0.000000569 -0.000001209 16 6 0.000000286 -0.000000327 0.000001324 17 6 -0.000000814 0.000001105 0.000001420 18 6 0.000000493 -0.000000664 -0.000001814 19 6 0.000000043 -0.000000166 0.000001784 20 6 -0.000000922 0.000001333 0.000001944 21 6 0.000000652 -0.000001024 0.000003147 22 6 0.000001146 -0.000001515 -0.000001940 23 6 -0.000000504 0.000000698 0.000002054 24 6 0.000000207 -0.000000317 -0.000002090 25 6 0.000000028 0.000000139 0.000003520 26 6 0.000000470 -0.000000752 -0.000002734 27 6 -0.000000383 0.000000490 -0.000001747 28 6 0.000000294 -0.000000458 -0.000002798 29 6 -0.000000836 0.000000916 -0.000002246 30 6 -0.000000404 0.000000397 -0.000002625 31 6 -0.000000218 0.000000966 -0.000003178 32 1 0.000000488 -0.000000714 -0.000000562 33 1 0.000000546 -0.000000805 0.000000854 34 1 0.000000919 -0.000001309 0.000001077 35 1 -0.000000721 0.000001046 -0.000001282 36 1 -0.000000582 0.000000825 -0.000000879 37 1 -0.000000224 0.000000346 -0.000002028 38 1 -0.000000577 0.000000764 0.000001261 39 1 -0.000001137 0.000001590 0.000001293 40 1 0.000000428 -0.000000645 0.000001923 41 1 -0.000001408 0.000001978 0.000002204 42 1 0.000000968 -0.000001474 0.000003028 43 1 0.000001459 -0.000002080 -0.000002137 44 1 -0.000000569 0.000000727 0.000004129 45 1 0.000001045 -0.000001398 -0.000002955 46 1 -0.000000589 0.000000891 -0.000001389 47 1 0.000000599 -0.000000740 -0.000003462 48 1 -0.000001053 0.000001575 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004129 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000043 Search for a local minimum. Step number 172 out of a maximum of 270 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 172 DE= 2.82D-11 DEPred=-1.04D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.97819675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005575 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 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0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.996132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634559 2.626977 2 9 0 -3.562407 -1.015016 1.752411 3 9 0 -6.953948 -0.905630 -1.479356 4 8 0 -0.769882 0.274457 -1.204610 5 7 0 -2.137375 1.986087 0.763374 6 7 0 1.555965 -1.068991 0.257763 7 7 0 -1.854342 2.696436 -0.350177 8 7 0 -3.725152 3.485974 0.631390 9 7 0 8.612498 0.930492 -1.744920 10 6 0 -1.497535 -0.216560 -0.102418 11 6 0 -0.873327 -1.583172 0.304561 12 6 0 -1.380428 0.793591 1.067071 13 6 0 -2.971688 -0.418603 -0.466269 14 6 0 -0.802341 -2.536678 -0.889505 15 6 0 0.488944 -1.406916 0.914058 16 6 0 -3.934270 -0.801768 0.468421 17 6 0 -3.417873 -0.209586 -1.772299 18 6 0 2.655419 -0.964851 1.078218 19 6 0 -5.274553 -0.972034 0.160007 20 6 0 -4.752560 -0.369355 -2.133845 21 6 0 -3.259394 2.458839 1.324994 22 6 0 2.411239 -1.234770 2.402467 23 6 0 -5.660617 -0.748177 -1.155047 24 6 0 3.942464 -0.572231 0.491998 25 6 0 -2.835282 3.584359 -0.383822 26 6 0 5.139132 -0.645813 1.221786 27 6 0 3.981926 -0.108101 -0.832041 28 6 0 6.341872 -0.258881 0.652609 29 6 0 5.179318 0.279993 -1.412998 30 6 0 6.366947 0.207602 -0.670688 31 6 0 7.604565 0.605853 -1.262811 32 1 0 -1.531686 -2.009318 1.068488 33 1 0 -0.329703 1.063331 1.196430 34 1 0 -1.763233 0.383641 2.000284 35 1 0 -0.133370 -2.135578 -1.652295 36 1 0 -1.793931 -2.674842 -1.328523 37 1 0 -0.424931 -3.511888 -0.571112 38 1 0 -0.984563 1.224283 -1.279118 39 1 0 -2.686325 0.080470 -2.518301 40 1 0 -5.988807 -1.266248 0.920281 41 1 0 -5.089193 -0.205151 -3.151725 42 1 0 -3.685250 2.035922 2.223800 43 1 0 3.094482 -1.210469 3.240063 44 1 0 -2.900107 4.327755 -1.166233 45 1 0 5.136999 -1.019390 2.240763 46 1 0 3.056261 -0.054403 -1.394972 47 1 0 7.263718 -0.320119 1.221976 48 1 0 5.202776 0.640834 -2.436328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454410 0.000000 3 F 8.770172 4.686026 0.000000 4 O 4.546366 4.266721 6.301647 0.000000 5 N 4.998349 3.466342 6.049069 2.944941 0.000000 6 N 2.562184 5.332411 8.686937 3.058260 4.819741 7 N 5.870410 4.594914 6.344754 2.787847 1.350814 8 N 7.094298 4.641345 5.845217 4.734803 2.188177 9 N 9.345414 12.815796 15.676610 9.420795 11.088984 10 C 3.816011 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106480 6.373019 2.395639 3.814176 12 C 3.593820 2.915782 6.358913 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952714 4.112559 6.391440 2.828927 4.996972 15 C 1.749287 4.155702 7.834306 2.983357 4.293335 16 C 5.234481 1.353656 3.594869 3.737732 3.329859 17 C 6.232844 3.618451 3.615814 2.751077 3.590306 18 C 2.536819 6.254472 9.944075 4.298823 5.637201 19 C 6.553968 2.338599 2.347826 4.869084 4.353897 20 C 7.393719 4.115377 2.358400 4.140011 4.558638 21 C 5.883517 3.513142 5.730075 4.167504 1.340835 22 C 1.712617 6.012929 10.143156 5.040665 5.809512 23 C 7.505223 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622846 11.078320 5.079524 6.601747 25 C 7.016857 5.123129 6.190606 3.986855 2.087488 26 C 4.703081 8.725517 12.393798 6.453739 7.751424 27 C 4.966722 8.026135 10.984007 4.781720 6.661592 28 C 6.077431 9.993800 13.481186 7.369583 8.772102 29 C 6.285474 9.386938 12.191236 5.952851 7.821850 30 C 6.759675 10.293603 13.391768 7.157086 8.805852 31 C 8.184274 11.679899 14.638366 8.381204 10.045688 32 H 2.797569 2.362247 6.091844 3.311034 4.052556 33 H 3.242687 3.883171 7.410618 2.565361 2.075257 34 H 3.292164 2.292315 6.380723 3.357084 2.058581 35 H 4.400379 4.960441 6.932746 2.532556 5.180696 36 H 4.822506 3.921056 5.456980 3.124483 5.120375 37 H 3.893444 4.634316 7.088409 3.854442 5.911095 38 H 5.145681 4.566169 6.341149 0.976631 2.465987 39 H 6.426526 4.495174 4.501600 2.331559 3.834333 40 H 6.972107 2.577398 2.611475 5.841756 5.043395 41 H 8.346438 5.199760 2.600922 4.762113 5.370545 42 H 5.779739 3.089582 5.748955 4.832818 2.128672 43 H 2.449531 6.823890 11.105709 6.073997 6.612433 44 H 7.958792 6.123914 6.627215 4.579143 3.128666 45 H 4.435732 8.713103 12.650819 6.959590 8.008251 46 H 4.892907 7.391587 10.046690 3.844966 5.982968 47 H 6.781245 10.861364 14.483854 8.413119 9.690688 48 H 7.109331 9.854735 12.292001 6.109338 8.119459 6 7 8 9 10 6 N 0.000000 7 N 5.116466 0.000000 8 N 6.984089 2.255388 0.000000 9 N 7.602850 10.706007 12.821659 0.000000 10 C 3.190647 2.945206 4.382865 10.306614 0.000000 11 C 2.483552 4.439157 5.825459 10.024957 1.556566 12 C 3.570237 2.419504 3.596731 10.381936 1.549781 13 C 4.631076 3.311405 4.125322 11.732364 1.531776 14 C 3.005318 5.364985 6.865004 10.069369 2.546714 15 C 1.297479 4.891500 6.463658 8.861477 2.529085 16 C 5.500769 4.151341 4.295930 12.857721 2.570215 17 C 5.440478 3.593331 4.419198 12.084302 2.544848 18 C 1.375788 5.981912 7.792380 6.859243 4.381879 19 C 6.831905 5.041409 4.743067 14.145619 3.860761 20 C 6.782829 4.580417 4.854447 13.433750 3.839952 21 C 6.064012 2.199277 1.324018 12.357266 3.507051 22 C 2.314893 6.420795 7.942130 7.768190 4.752863 23 C 7.360571 5.196239 4.986524 14.383591 4.326881 24 C 2.448880 6.707935 8.676450 5.391771 5.483923 25 C 6.430268 1.323549 1.353590 11.829930 4.039274 26 C 3.734636 7.908879 9.797742 4.832221 6.781085 27 C 2.827768 6.493046 8.628908 4.832620 5.528888 28 C 4.870019 8.770256 10.741013 3.509772 7.875795 29 C 4.211874 7.512732 9.682325 3.509993 6.822356 30 C 5.063325 8.595732 10.690818 2.592112 7.896386 31 C 6.457772 9.730074 11.842533 1.163507 9.212551 32 H 3.327924 4.925528 5.933007 10.929877 2.141534 33 H 2.997272 2.717268 4.209221 9.414464 2.165400 34 H 4.020397 3.298785 3.917584 11.044518 2.202768 35 H 2.764015 5.292033 7.051097 9.268202 2.818811 36 H 4.039414 5.459985 6.747334 11.021143 2.763030 37 H 3.252496 6.374583 7.829913 10.138426 3.497048 38 H 3.751718 1.945940 4.034367 9.612849 1.929712 39 H 5.198540 3.498033 4.753648 11.357115 2.708863 40 H 7.576373 5.866066 5.271737 15.004235 4.724330 41 H 7.518574 5.170314 5.458661 13.820460 4.711520 42 H 6.401259 3.227052 2.154069 12.969476 3.907821 43 H 3.358744 7.255658 8.681541 7.738363 5.765990 44 H 7.142073 2.102564 2.149591 12.017335 4.873367 45 H 4.093721 8.330617 10.071053 5.636205 7.081812 46 H 2.451900 5.724747 7.913784 5.653693 4.736459 47 H 5.836863 9.731920 11.644329 3.490802 8.861393 48 H 4.845706 7.640709 9.859697 3.491153 7.146777 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061280 0.000000 15 C 1.502776 2.891400 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829211 4.486604 17 C 3.560169 3.635873 1.395881 3.610497 4.890126 18 C 3.665094 4.402307 5.860730 4.277696 2.217202 19 C 4.445804 4.370859 2.449836 4.852862 5.828860 20 C 4.740003 4.792659 2.440234 4.674388 6.151391 21 C 4.803379 2.523903 3.401627 5.991352 5.400274 22 C 3.912923 4.502696 6.153997 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183830 6.521674 24 C 4.924325 5.525337 6.981932 5.317968 3.577937 25 C 5.570145 3.465555 4.006133 6.469595 6.135780 26 C 6.153828 6.678359 8.287735 6.582858 4.722099 27 C 5.200114 5.759732 6.970147 5.365678 4.115423 28 C 7.343975 7.804703 9.381886 7.655472 5.970184 29 C 6.561699 7.031698 8.235485 6.632339 5.500951 30 C 7.521938 7.961470 9.361838 7.679690 6.298334 31 C 8.895119 9.284055 10.655567 8.982813 7.708571 32 H 1.094815 2.806988 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617640 34 H 2.745134 1.088800 2.861440 4.219296 3.075432 35 H 2.163787 4.186900 3.522884 1.090986 2.739414 36 H 2.169382 4.235550 2.687230 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728867 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162140 5.049916 3.426957 5.638152 6.479281 41 H 5.623023 5.705319 3.426524 5.378732 7.006457 42 H 4.968725 2.862449 3.710840 6.237989 5.567087 43 H 4.949705 5.363111 7.152787 5.830728 3.498245 44 H 6.419512 4.448301 4.798227 7.183150 6.978519 45 H 6.339617 6.865952 8.569700 6.883059 4.849200 46 H 4.546121 5.144410 6.109934 4.615842 3.708373 47 H 8.285436 8.716972 10.374170 8.627444 6.868297 48 H 7.026927 7.458935 8.474987 6.967832 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619853 6.751352 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438129 4.091312 6.838681 4.145956 4.710817 22 C 6.647820 7.242805 1.373359 8.010559 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880113 7.709288 1.467749 9.231655 9.085134 25 C 4.601326 4.081825 7.278782 5.196778 4.729735 26 C 9.105959 9.076187 2.508231 10.472756 10.449031 27 C 8.052238 7.459988 2.478453 9.349489 8.834829 28 C 10.292120 10.056601 3.777495 11.648715 11.439534 29 C 9.368427 8.618612 3.758438 10.645437 9.979152 30 C 10.413043 9.855471 4.267172 11.730563 11.230189 31 C 11.752586 11.064297 5.695750 13.053192 12.426112 32 H 2.755116 3.855750 4.315421 3.988778 4.828917 33 H 4.123287 4.468833 3.610880 5.446873 5.718828 34 H 2.909501 4.161987 4.710958 4.189730 5.156946 35 H 4.552288 3.809437 4.074757 5.574050 4.968737 36 H 3.364292 2.985232 5.339774 4.150904 3.836313 37 H 4.554211 4.615815 4.323916 5.523063 5.571895 38 H 3.982404 2.867090 4.857860 5.029801 4.179479 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857120 3.404414 1.084604 42 H 3.346020 4.591580 7.107819 3.979061 5.090538 43 H 7.566530 8.278666 2.219612 8.921006 9.547901 44 H 5.482115 4.606828 7.994567 5.956900 5.141079 45 H 9.245348 9.484002 2.740935 10.617542 10.833426 46 H 7.273123 6.486977 2.665757 8.524228 7.850020 47 H 11.233644 11.093885 4.655402 12.600040 12.476173 48 H 9.695580 8.687908 4.628097 10.914061 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852720 0.000000 23 C 4.711839 8.834452 0.000000 24 C 7.857991 2.536434 9.744890 0.000000 25 C 2.089669 7.649404 5.229548 7.998883 0.000000 26 C 8.954593 3.030226 11.058679 1.403573 9.168620 27 C 7.979893 3.768087 9.669161 1.403586 7.765918 28 C 10.001120 4.411828 12.147706 2.425106 10.003241 29 C 9.135415 4.951215 10.891641 2.425923 8.729939 30 C 10.085497 5.212709 12.075198 2.799660 9.806416 31 C 11.320596 6.617612 13.334544 4.228265 10.891947 32 H 4.797415 4.233921 4.856198 5.688926 5.924338 33 H 3.247624 3.774726 6.101611 4.628466 3.889820 34 H 2.645932 4.495245 5.140693 5.978594 4.132534 35 H 6.304359 4.871097 5.720367 4.863586 6.451901 36 H 5.961829 5.803236 4.323585 6.375069 6.415174 37 H 6.875971 4.698010 5.949075 5.370841 7.496772 38 H 3.671564 5.579648 5.076561 5.535332 3.129964 39 H 4.555871 7.206176 3.375134 7.309498 4.105535 40 H 4.635705 8.529868 2.164046 9.964700 5.930750 41 H 5.521415 9.389656 2.146654 9.745886 5.205938 42 H 1.080771 6.920732 4.803112 8.245218 3.149571 43 H 7.583076 1.081193 9.807266 2.945892 8.443045 44 H 3.134987 8.478661 5.778029 8.577900 1.081206 45 H 9.134337 2.739033 11.322261 2.164496 9.572889 46 H 7.321345 4.028630 8.747734 2.148059 6.998092 47 H 10.884351 5.077076 13.148076 3.409862 10.945927 48 H 9.437214 5.892750 11.026529 3.411013 8.802698 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134049 8.076503 7.512409 8.386171 33 H 5.729744 4.906841 6.823041 6.145896 7.004536 34 H 7.021999 6.424229 8.241467 7.736940 8.559492 35 H 6.187004 4.660380 7.124839 5.840967 6.979123 36 H 7.660835 6.339967 8.715104 7.573928 8.679929 37 H 6.510581 5.574427 7.607178 6.818705 7.744296 38 H 6.873966 5.161506 7.720621 6.237229 7.446377 39 H 8.703649 6.880742 9.574871 7.945429 9.240756 40 H 11.149299 10.189576 12.374655 11.513560 12.544644 41 H 11.132853 9.363523 12.047617 10.425970 11.728984 42 H 9.277146 8.527637 10.405668 9.741157 10.619203 43 H 2.927946 4.311009 4.259809 5.312155 5.292818 44 H 9.750301 8.194564 10.476621 9.040043 10.153793 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084726 3.876808 2.149305 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319240 3.301864 0.000000 34 H 9.922339 2.578392 1.778530 0.000000 35 H 8.218441 3.061681 4.287984 4.726970 0.000000 36 H 9.954849 2.501471 4.742709 4.520643 1.775697 37 H 9.050251 2.484133 4.905702 4.855747 1.774315 38 H 8.611379 4.033208 2.565752 3.473827 3.486037 39 H 10.380496 4.308766 4.507651 4.621863 3.489759 40 H 13.894259 4.521067 6.126064 4.663048 6.454458 41 H 12.859130 5.806985 6.570255 6.160510 5.525850 42 H 11.902163 4.726155 3.641582 2.544433 6.711287 43 H 6.626896 5.172555 4.590386 5.260763 5.933803 44 H 11.144955 6.857480 4.779709 5.184143 7.047394 45 H 4.583158 6.842919 5.942490 7.045532 6.646696 46 H 4.597877 5.562337 4.407885 5.911613 3.817231 47 H 2.673531 8.957460 7.718460 9.087733 8.140899 48 H 2.673379 8.041146 6.632025 8.262866 6.066105 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982548 4.821387 0.000000 39 H 3.131083 4.670170 2.395804 0.000000 40 H 4.963692 6.182546 6.006876 4.954179 0.000000 41 H 4.503575 6.272911 4.732645 2.501316 4.303076 42 H 6.195755 7.015655 4.496988 5.225817 4.232005 43 H 6.849303 5.675196 6.556646 8.260932 9.375001 44 H 7.091285 8.242613 3.648779 4.462423 6.722089 45 H 7.969825 6.712246 7.409261 9.222949 11.206613 46 H 5.513210 4.975103 4.239896 5.852978 9.415000 47 H 9.700040 8.515743 8.756414 10.637363 13.289681 48 H 7.821436 7.238454 6.321607 7.909402 11.838722 41 42 43 44 45 41 H 0.000000 42 H 5.990804 0.000000 43 H 10.432552 7.585289 0.000000 44 H 5.411239 4.166686 9.274829 0.000000 45 H 11.589518 9.336343 2.281882 10.236926 0.000000 46 H 8.334106 7.931768 4.777185 7.398240 4.298749 47 H 13.104842 11.244309 4.716771 11.428456 2.459643 48 H 10.351431 10.132131 6.331954 8.992399 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052925647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510276106 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1602 1399. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001041 -0.000001640 -0.000001677 2 9 0.000000637 -0.000001158 0.000000885 3 9 -0.000000714 0.000000859 0.000002593 4 8 -0.000000532 0.000000526 0.000000272 5 7 0.000000277 -0.000000917 0.000002884 6 7 0.000000303 0.000000138 -0.000001513 7 7 0.000000004 0.000000152 0.000002453 8 7 0.000000809 -0.000000367 0.000004053 9 7 -0.000000866 0.000001205 -0.000003253 10 6 0.000000149 -0.000000305 0.000000792 11 6 -0.000000021 0.000000182 -0.000000604 12 6 0.000000733 -0.000000586 0.000001245 13 6 -0.000000343 0.000000310 0.000000760 14 6 -0.000000341 0.000000294 -0.000001363 15 6 0.000000431 -0.000000846 -0.000000520 16 6 -0.000000043 -0.000000429 0.000001432 17 6 -0.000000693 0.000001058 0.000001578 18 6 0.000000041 -0.000000957 -0.000001968 19 6 0.000000460 -0.000000132 0.000002030 20 6 -0.000001067 0.000001317 0.000001939 21 6 0.000000653 -0.000000976 0.000002691 22 6 0.000001157 -0.000001618 -0.000001512 23 6 -0.000000459 0.000000803 0.000001967 24 6 0.000000528 -0.000000210 -0.000002043 25 6 -0.000001127 0.000000601 0.000003686 26 6 0.000000932 -0.000000784 -0.000002653 27 6 -0.000000343 0.000000765 -0.000002340 28 6 0.000000147 -0.000000451 -0.000002933 29 6 -0.000000412 0.000000858 -0.000001907 30 6 -0.000000268 0.000000612 -0.000002989 31 6 -0.000000843 0.000000628 -0.000002821 32 1 0.000000616 -0.000000663 -0.000000598 33 1 0.000000540 -0.000000709 0.000000945 34 1 0.000000850 -0.000001388 0.000000946 35 1 -0.000000698 0.000001079 -0.000001276 36 1 -0.000000523 0.000000849 -0.000000837 37 1 -0.000000260 0.000000412 -0.000002009 38 1 -0.000000580 0.000000921 0.000001299 39 1 -0.000001049 0.000001572 0.000001332 40 1 0.000000405 -0.000000641 0.000001904 41 1 -0.000001458 0.000001986 0.000002100 42 1 0.000001061 -0.000001290 0.000002791 43 1 0.000001557 -0.000002028 -0.000002164 44 1 -0.000000454 0.000000713 0.000004044 45 1 0.000000976 -0.000001457 -0.000002907 46 1 -0.000000618 0.000000891 -0.000001376 47 1 0.000000562 -0.000000772 -0.000003417 48 1 -0.000001157 0.000001592 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004053 RMS 0.000001427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000119 Search for a local minimum. Step number 173 out of a maximum of 270 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 173 DE= -1.46D-11 DEPred=-2.00D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.43463113D-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: 0.35429 0.64571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003524 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96712 0.00000 0.00002 -0.00000 0.00002 -2.96710 D90 0.17655 0.00000 0.00002 -0.00000 0.00002 0.17657 D91 0.18917 0.00000 0.00002 -0.00000 0.00002 0.18919 D92 -2.95035 0.00000 0.00003 -0.00000 0.00002 -2.95033 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.951693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634603 2.626970 2 9 0 -3.562400 -1.014995 1.752421 3 9 0 -6.953963 -0.905611 -1.479322 4 8 0 -0.769886 0.274424 -1.204635 5 7 0 -2.137346 1.986085 0.763347 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854320 2.696419 -0.350216 8 7 0 -3.725099 3.486000 0.631376 9 7 0 8.612476 0.930566 -1.744889 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583188 0.304558 12 6 0 -1.380408 0.793585 1.067047 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802351 -2.536704 -0.889501 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801757 0.468432 17 6 0 -3.417884 -0.209605 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274556 -0.972013 0.160029 20 6 0 -4.752575 -0.369365 -2.133833 21 6 0 -3.259347 2.458862 1.324981 22 6 0 2.411236 -1.234807 2.402463 23 6 0 -5.660628 -0.748166 -1.155025 24 6 0 3.942454 -0.572231 0.492003 25 6 0 -2.835246 3.584359 -0.383853 26 6 0 5.139126 -0.645839 1.221782 27 6 0 3.981910 -0.108058 -0.832022 28 6 0 6.341863 -0.258889 0.652612 29 6 0 5.179298 0.280054 -1.412972 30 6 0 6.366931 0.207638 -0.670670 31 6 0 7.604546 0.605909 -1.262786 32 1 0 -1.531695 -2.009324 1.068487 33 1 0 -0.329680 1.063316 1.196398 34 1 0 -1.763212 0.383645 2.000265 35 1 0 -0.133373 -2.135616 -1.652291 36 1 0 -1.793941 -2.674862 -1.328522 37 1 0 -0.424952 -3.511915 -0.571099 38 1 0 -0.984560 1.224250 -1.279149 39 1 0 -2.686337 0.080437 -2.518308 40 1 0 -5.988809 -1.266213 0.920312 41 1 0 -5.089214 -0.205169 -3.151713 42 1 0 -3.685195 2.035963 2.223799 43 1 0 3.094480 -1.210513 3.240058 44 1 0 -2.900072 4.327748 -1.166270 45 1 0 5.136997 -1.019452 2.240746 46 1 0 3.056242 -0.054341 -1.394947 47 1 0 7.263712 -0.320146 1.221971 48 1 0 5.202752 0.640929 -2.436291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266722 6.301646 0.000000 5 N 4.998369 3.466342 6.049071 2.944942 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819713 7 N 5.870436 4.594912 6.344750 2.787847 1.350814 8 N 7.094314 4.641354 5.845242 4.734812 2.188177 9 N 9.345412 12.815771 15.676609 9.420781 11.088915 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593839 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834306 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254458 9.944074 4.298828 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513152 5.730094 4.167511 1.340834 22 C 1.712618 6.012919 10.143153 5.040681 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079523 6.601710 25 C 7.016880 5.123132 6.190614 3.986861 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751402 27 C 4.966722 8.026113 10.984006 4.781704 6.661526 28 C 6.077430 9.993783 13.481186 7.369583 8.772067 29 C 6.285473 9.386914 12.191236 5.952834 7.821777 30 C 6.759674 10.293582 13.391768 7.157076 8.805794 31 C 8.184272 11.679875 14.638366 8.381192 10.045624 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242713 3.883171 7.410619 2.565365 2.075257 34 H 3.292178 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960452 6.932768 2.532555 5.180698 36 H 4.822498 3.921073 5.456997 3.124471 5.120377 37 H 3.893424 4.634321 7.088418 3.854440 5.911095 38 H 5.145704 4.566169 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779748 3.089599 5.748983 4.832826 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612438 44 H 7.958817 6.123916 6.627222 4.579148 3.128667 45 H 4.435731 8.713093 12.650817 6.959600 8.008248 46 H 4.892907 7.391563 10.046690 3.844939 5.982886 47 H 6.781245 10.861349 14.483854 8.413123 9.690663 48 H 7.109330 9.854709 12.292001 6.109313 8.119370 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984063 2.255388 0.000000 9 N 7.602850 10.705941 12.821569 0.000000 10 C 3.190636 2.945205 4.382875 10.306594 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381882 1.549781 13 C 4.631071 3.311403 4.125340 11.732351 1.531776 14 C 3.005327 5.364983 6.865019 10.069390 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500762 4.151338 4.295947 12.857704 2.570216 17 C 5.440478 3.593330 4.419222 12.084299 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041404 4.743086 14.145607 3.860762 20 C 6.782830 4.580414 4.854475 13.433751 3.839953 21 C 6.063984 2.199277 1.324018 12.357183 3.507059 22 C 2.314894 6.420805 7.942126 7.768188 4.752868 23 C 7.360571 5.196235 4.986548 14.383587 4.326882 24 C 2.448881 6.707906 8.676406 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829850 4.039279 26 C 3.734635 7.908866 9.797711 4.832220 6.781080 27 C 2.827770 6.492981 8.628833 4.832619 5.528867 28 C 4.870018 8.770230 10.740966 3.509772 7.875786 29 C 4.211876 7.512660 9.682238 3.509992 6.822333 30 C 5.063325 8.595679 10.690746 2.592111 7.896369 31 C 6.457772 9.730014 11.842450 1.163507 9.212532 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997237 2.717272 4.209218 9.414401 2.165401 34 H 4.020369 3.298785 3.917583 11.044465 2.202767 35 H 2.764021 5.292033 7.051113 9.268221 2.818814 36 H 4.039420 5.459980 6.747354 11.021161 2.763028 37 H 3.252515 6.374582 7.829925 10.138467 3.497047 38 H 3.751708 1.945939 4.034374 9.612817 1.929712 39 H 5.198541 3.498033 4.753672 11.357116 2.708862 40 H 7.576368 5.866062 5.271754 15.004221 4.724331 41 H 7.518578 5.170312 5.458690 13.820468 4.711520 42 H 6.401231 3.227051 2.154068 12.969391 3.907831 43 H 3.358744 7.255674 8.681538 7.738359 5.765997 44 H 7.142053 2.102564 2.149592 12.017254 4.873371 45 H 4.093718 8.330624 10.071043 5.636206 7.081813 46 H 2.451904 5.724663 7.913695 5.653692 4.736431 47 H 5.836861 9.731904 11.644291 3.490803 8.861387 48 H 4.845708 7.640616 9.859591 3.491152 7.146750 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525305 6.981926 5.317978 3.577937 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153827 6.678339 8.287731 6.582859 4.722098 27 C 5.200116 5.759677 6.970135 5.365704 4.115425 28 C 7.343974 7.804673 9.381881 7.655478 5.970184 29 C 6.561702 7.031640 8.235472 6.632366 5.500952 30 C 7.521938 7.961423 9.361828 7.679708 6.298334 31 C 8.895119 9.284005 10.655555 8.982833 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745131 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710861 6.238006 5.567079 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978521 45 H 6.339613 6.865948 8.569700 6.883049 4.849196 46 H 4.546125 5.144342 6.109918 4.615879 3.708376 47 H 8.285435 8.716950 10.374166 8.627446 6.868296 48 H 7.026931 7.458866 8.474970 6.967867 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091331 6.838654 4.145973 4.710838 22 C 6.647815 7.242810 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467749 9.231648 9.085136 25 C 4.601332 4.081838 7.278766 5.196784 4.729747 26 C 9.105951 9.076190 2.508231 10.472750 10.449035 27 C 8.052223 7.459985 2.478453 9.349478 8.834830 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368411 8.618609 3.758438 10.645426 9.979153 30 C 10.413029 9.855470 4.267171 11.730553 11.230191 31 C 11.752570 11.064295 5.695749 13.053181 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610854 5.446873 5.718830 34 H 2.909498 4.161985 4.710934 4.189727 5.156945 35 H 4.552303 3.809453 4.074757 5.574069 4.968758 36 H 3.364309 2.985234 5.339777 4.150923 3.836321 37 H 4.554217 4.615818 4.323926 5.523071 5.571901 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591604 7.107787 3.979087 5.090565 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482120 4.606839 7.994554 5.956905 5.141090 45 H 9.245343 9.484006 2.740934 10.617536 10.833429 46 H 7.273105 6.486972 2.665757 8.524217 7.850020 47 H 11.233636 11.093889 4.655401 12.600033 12.476177 48 H 9.695562 8.687903 4.628098 10.914048 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857946 2.536434 9.744888 0.000000 25 C 2.089669 7.649410 5.229556 7.998849 0.000000 26 C 8.954561 3.030227 11.058678 1.403573 9.168601 27 C 7.979821 3.768086 9.669157 1.403586 7.765849 28 C 10.001074 4.411828 12.147705 2.425106 10.003206 29 C 9.135334 4.951214 10.891638 2.425923 8.729859 30 C 10.085428 5.212708 12.075195 2.799659 9.806354 31 C 11.320519 6.617610 13.334541 4.228264 10.891875 32 H 4.797422 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628425 3.889822 34 H 2.645932 4.495238 5.140691 5.978560 4.132535 35 H 6.304371 4.871090 5.720388 4.863593 6.451911 36 H 5.961847 5.803233 4.323601 6.375076 6.415181 37 H 6.875980 4.698005 5.949083 5.370863 7.496778 38 H 3.671569 5.579664 5.076559 5.535322 3.129969 39 H 4.555888 7.206185 3.375134 7.309502 4.105550 40 H 4.635720 8.529859 2.164046 9.964690 5.930754 41 H 5.521436 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920717 4.803141 8.245170 3.149570 43 H 7.583070 1.081193 9.807264 2.945891 8.443055 44 H 3.134987 8.478671 5.778036 8.577868 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572891 46 H 7.321260 4.028629 8.747730 2.148060 6.998005 47 H 10.884313 5.077075 13.148075 3.409862 10.945903 48 H 9.437116 5.892748 11.026525 3.411013 8.802596 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134051 8.076502 7.512412 8.386173 33 H 5.729720 4.906772 6.823006 6.145824 7.004479 34 H 7.021976 6.424176 8.241435 7.736884 8.559445 35 H 6.187000 4.660406 7.124841 5.840994 6.979139 36 H 7.660835 6.339988 8.715109 7.573951 8.679943 37 H 6.510589 5.574473 7.607195 6.818754 7.744331 38 H 6.873966 5.161471 7.720613 6.237192 7.446352 39 H 8.703656 6.880742 9.574877 7.945429 9.240759 40 H 11.149290 10.189564 12.374644 11.513547 12.544631 41 H 11.132860 9.363529 12.047625 10.425977 11.728991 42 H 9.277108 8.527565 10.405617 9.741076 10.619132 43 H 2.927946 4.311006 4.259808 5.312151 5.292814 44 H 9.750285 8.194496 10.476589 9.039962 10.153732 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319180 3.301866 0.000000 34 H 9.922288 2.578393 1.778530 0.000000 35 H 8.218459 3.061681 4.287976 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050290 2.484130 4.905697 4.855743 1.774315 38 H 8.611350 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507653 4.621861 3.489771 40 H 13.894245 4.521065 6.126064 4.663046 6.454477 41 H 12.859138 5.806979 6.570258 6.160508 5.525871 42 H 11.902083 4.726167 3.641576 2.544433 6.711303 43 H 6.626892 5.172553 4.590394 5.260760 5.933795 44 H 11.144882 6.857484 4.779710 5.184143 7.047404 45 H 4.583158 6.842916 5.942486 7.045523 6.646680 46 H 4.597876 5.562341 4.407799 5.911551 3.817273 47 H 2.673531 8.957459 7.718434 9.087708 8.140896 48 H 2.673378 8.041150 6.631941 8.262801 6.066143 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670169 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195780 7.015668 4.496994 5.225838 4.232030 43 H 6.849299 5.675188 6.556666 8.260943 9.374991 44 H 7.091290 8.242619 3.648784 4.462437 6.722091 45 H 7.969816 6.712237 7.409273 9.222956 11.206605 46 H 5.513240 4.975164 4.239844 5.852975 9.414987 47 H 9.700041 8.515753 8.756412 10.637370 13.289671 48 H 7.821466 7.238515 6.321556 7.909400 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411252 4.166686 9.274843 0.000000 45 H 11.589524 9.336323 2.281886 10.236932 0.000000 46 H 8.334112 7.931687 4.777181 7.398153 4.298749 47 H 13.104851 11.244264 4.716771 11.428435 2.459644 48 H 10.351438 10.132036 6.331949 8.992293 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055796075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513147208 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001196 -0.000001691 -0.000001296 2 9 0.000000787 -0.000001172 0.000001027 3 9 -0.000000690 0.000000881 0.000002573 4 8 -0.000000563 0.000000768 0.000000518 5 7 0.000000263 -0.000000364 0.000002115 6 7 0.000000323 -0.000000136 -0.000001388 7 7 -0.000000232 0.000000134 0.000002853 8 7 0.000000043 -0.000000308 0.000004044 9 7 -0.000000691 0.000001170 -0.000003306 10 6 -0.000000074 0.000000034 0.000000629 11 6 0.000000035 -0.000000177 -0.000000687 12 6 0.000000462 -0.000000565 0.000001195 13 6 -0.000000249 0.000000248 0.000000979 14 6 -0.000000378 0.000000506 -0.000001260 15 6 0.000000453 -0.000000609 -0.000001023 16 6 0.000000263 -0.000000313 0.000001180 17 6 -0.000000716 0.000001098 0.000001563 18 6 0.000000369 -0.000000719 -0.000001840 19 6 0.000000107 -0.000000165 0.000001841 20 6 -0.000000928 0.000001333 0.000001924 21 6 0.000000872 -0.000001209 0.000003121 22 6 0.000001108 -0.000001531 -0.000001840 23 6 -0.000000488 0.000000705 0.000002082 24 6 0.000000283 -0.000000300 -0.000002090 25 6 0.000000043 0.000000150 0.000003385 26 6 0.000000586 -0.000000752 -0.000002717 27 6 -0.000000355 0.000000553 -0.000001871 28 6 0.000000301 -0.000000340 -0.000003134 29 6 -0.000000449 0.000000896 -0.000002038 30 6 -0.000000141 0.000000506 -0.000002818 31 6 -0.000000982 0.000000706 -0.000002808 32 1 0.000000525 -0.000000715 -0.000000551 33 1 0.000000523 -0.000000800 0.000000870 34 1 0.000000922 -0.000001326 0.000001047 35 1 -0.000000719 0.000001053 -0.000001272 36 1 -0.000000555 0.000000832 -0.000000864 37 1 -0.000000228 0.000000354 -0.000002026 38 1 -0.000000541 0.000000785 0.000001249 39 1 -0.000001149 0.000001585 0.000001308 40 1 0.000000425 -0.000000650 0.000001917 41 1 -0.000001425 0.000001982 0.000002180 42 1 0.000000957 -0.000001417 0.000002963 43 1 0.000001465 -0.000002066 -0.000002165 44 1 -0.000000573 0.000000777 0.000004081 45 1 0.000001016 -0.000001407 -0.000002925 46 1 -0.000000619 0.000000882 -0.000001390 47 1 0.000000533 -0.000000749 -0.000003438 48 1 -0.000001116 0.000001544 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004081 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000052 Search for a local minimum. Step number 174 out of a maximum of 270 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 174 DE= 1.82D-11 DEPred=-3.95D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.60855635D-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: 0.64657 0.35343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 -0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 0.00000 -0.00000 0.00000 0.00000 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D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.007267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634588 2.626971 2 9 0 -3.562402 -1.015006 1.752417 3 9 0 -6.953958 -0.905618 -1.479334 4 8 0 -0.769886 0.274435 -1.204628 5 7 0 -2.137356 1.986085 0.763357 6 7 0 1.555960 -1.068995 0.257762 7 7 0 -1.854329 2.696424 -0.350202 8 7 0 -3.725115 3.485994 0.631386 9 7 0 8.612484 0.930539 -1.744899 10 6 0 -1.497534 -0.216570 -0.102427 11 6 0 -0.873331 -1.583183 0.304558 12 6 0 -1.380416 0.793587 1.067055 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802347 -2.536695 -0.889504 15 6 0 0.488940 -1.406929 0.914056 16 6 0 -3.934270 -0.801763 0.468428 17 6 0 -3.417881 -0.209597 -1.772299 18 6 0 2.655414 -0.964861 1.078217 19 6 0 -5.274555 -0.972022 0.160021 20 6 0 -4.752571 -0.369360 -2.133837 21 6 0 -3.259361 2.458856 1.324988 22 6 0 2.411237 -1.234794 2.402464 23 6 0 -5.660625 -0.748170 -1.155033 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835258 3.584360 -0.383840 26 6 0 5.139127 -0.645825 1.221785 27 6 0 3.981917 -0.108078 -0.832030 28 6 0 6.341865 -0.258882 0.652613 29 6 0 5.179307 0.280027 -1.412983 30 6 0 6.366937 0.207625 -0.670676 31 6 0 7.604553 0.605888 -1.262794 32 1 0 -1.531692 -2.009322 1.068486 33 1 0 -0.329689 1.063321 1.196410 34 1 0 -1.763221 0.383642 2.000270 35 1 0 -0.133370 -2.135602 -1.652293 36 1 0 -1.793936 -2.674855 -1.328524 37 1 0 -0.424943 -3.511905 -0.571105 38 1 0 -0.984562 1.224262 -1.279139 39 1 0 -2.686334 0.080450 -2.518306 40 1 0 -5.988808 -1.266228 0.920300 41 1 0 -5.089208 -0.205160 -3.151717 42 1 0 -3.685211 2.035951 2.223803 43 1 0 3.094480 -1.210499 3.240059 44 1 0 -2.900084 4.327752 -1.166255 45 1 0 5.136996 -1.019420 2.240756 46 1 0 3.056251 -0.054371 -1.394959 47 1 0 7.263713 -0.320128 1.221977 48 1 0 5.202763 0.640886 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998361 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332404 8.686938 3.058259 4.819722 7 N 5.870427 4.594914 6.344751 2.787847 1.350814 8 N 7.094308 4.641356 5.845239 4.734811 2.188177 9 N 9.345412 12.815780 15.676610 9.420787 11.088940 10 C 3.816019 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593833 2.915783 6.358913 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112565 6.391450 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254463 9.944075 4.298827 5.637187 19 C 6.553965 2.338598 2.347826 4.869083 4.353899 20 C 7.393720 4.115377 2.358400 4.140010 4.558640 21 C 5.883525 3.513153 5.730092 4.167510 1.340834 22 C 1.712617 6.012922 10.143155 5.040677 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622835 11.078321 5.079525 6.601723 25 C 7.016872 5.123134 6.190614 3.986861 2.087489 26 C 4.703081 8.725507 12.393799 6.453742 7.751407 27 C 4.966722 8.026122 10.984008 4.781712 6.661553 28 C 6.077430 9.993788 13.481186 7.369584 8.772077 29 C 6.285474 9.386924 12.191238 5.952843 7.821806 30 C 6.759674 10.293589 13.391770 7.157081 8.805815 31 C 8.184272 11.679883 14.638367 8.381197 10.045647 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242704 3.883172 7.410619 2.565365 2.075257 34 H 3.292173 2.292314 6.380721 3.357084 2.058581 35 H 4.400371 4.960448 6.932762 2.532555 5.180698 36 H 4.822500 3.921067 5.456993 3.124475 5.120377 37 H 3.893431 4.634318 7.088417 3.854441 5.911095 38 H 5.145697 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501600 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779744 3.089600 5.748979 4.832825 2.128672 43 H 2.449532 6.823883 11.105707 6.074010 6.612437 44 H 7.958808 6.123918 6.627222 4.579148 3.128667 45 H 4.435731 8.713095 12.650818 6.959596 8.008244 46 H 4.892908 7.391573 10.046692 3.844952 5.982921 47 H 6.781244 10.861353 14.483855 8.413122 9.690668 48 H 7.109331 9.854720 12.292003 6.109325 8.119407 6 7 8 9 10 6 N 0.000000 7 N 5.116451 0.000000 8 N 6.984072 2.255388 0.000000 9 N 7.602849 10.705966 12.821600 0.000000 10 C 3.190640 2.945205 4.382874 10.306601 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570219 2.419505 3.596732 10.381901 1.549781 13 C 4.631073 3.311404 4.125338 11.732356 1.531776 14 C 3.005324 5.364984 6.865017 10.069381 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500765 4.151339 4.295947 12.857710 2.570216 17 C 5.440478 3.593329 4.419218 12.084301 2.544848 18 C 1.375787 5.981905 7.792363 6.859242 4.381876 19 C 6.831903 5.041406 4.743086 14.145611 3.860761 20 C 6.782831 4.580414 4.854470 13.433752 3.839953 21 C 6.063993 2.199277 1.324018 12.357211 3.507058 22 C 2.314894 6.420802 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986546 14.383589 4.326882 24 C 2.448881 6.707917 8.676421 5.391770 5.483917 25 C 6.430254 1.323549 1.353589 11.829879 4.039279 26 C 3.734635 7.908869 9.797718 4.832220 6.781081 27 C 2.827769 6.493009 8.628863 4.832619 5.528876 28 C 4.870019 8.770238 10.740979 3.509771 7.875789 29 C 4.211875 7.512690 9.682272 3.509991 6.822343 30 C 5.063325 8.595700 10.690771 2.592111 7.896376 31 C 6.457771 9.730037 11.842479 1.163507 9.212539 32 H 3.327924 4.925528 5.933015 10.929877 2.141534 33 H 2.997248 2.717272 4.209218 9.414424 2.165401 34 H 4.020379 3.298785 3.917583 11.044484 2.202767 35 H 2.764019 5.292034 7.051111 9.268212 2.818813 36 H 4.039418 5.459981 6.747351 11.021153 2.763029 37 H 3.252508 6.374582 7.829924 10.138451 3.497048 38 H 3.751712 1.945940 4.034373 9.612829 1.929712 39 H 5.198542 3.498031 4.753667 11.357117 2.708862 40 H 7.576370 5.866064 5.271754 15.004226 4.724330 41 H 7.518578 5.170311 5.458684 13.820467 4.711520 42 H 6.401240 3.227051 2.154068 12.969419 3.907830 43 H 3.358744 7.255669 8.681537 7.738360 5.765995 44 H 7.142061 2.102564 2.149592 12.017284 4.873371 45 H 4.093720 8.330618 10.071039 5.636205 7.081812 46 H 2.451902 5.724700 7.913733 5.653692 4.736444 47 H 5.836862 9.731908 11.644299 3.490803 8.861389 48 H 4.845707 7.640656 9.859634 3.491151 7.146762 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829218 4.486602 17 C 3.560169 3.635873 1.395881 3.610503 4.890128 18 C 3.665094 4.402293 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852871 5.828859 20 C 4.740004 4.792660 2.440234 4.674396 6.151393 21 C 4.803384 2.523903 3.401641 5.991362 5.400271 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074035 5.063090 2.795241 5.183840 6.521675 24 C 4.924325 5.525317 6.981929 5.317974 3.577938 25 C 5.570148 3.465556 4.006141 6.469601 6.135780 26 C 6.153828 6.678344 8.287733 6.582860 4.722099 27 C 5.200115 5.759699 6.970141 5.365693 4.115424 28 C 7.343975 7.804683 9.381883 7.655476 5.970184 29 C 6.561701 7.031663 8.235479 6.632355 5.500952 30 C 7.521938 7.961440 9.361833 7.679701 6.298334 31 C 8.895119 9.284023 10.655560 8.982824 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219294 3.075425 35 H 2.163787 4.186899 3.522894 1.090987 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623024 5.705319 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710858 6.238003 5.567082 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339615 6.865946 8.569700 6.883055 4.849198 46 H 4.546123 5.144371 6.109927 4.615863 3.708375 47 H 8.285436 8.716956 10.374168 8.627447 6.868297 48 H 7.026929 7.458894 8.474979 6.967852 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091327 6.838663 4.145972 4.710834 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709290 1.467750 9.231651 9.085137 25 C 4.601332 4.081835 7.278771 5.196785 4.729744 26 C 9.105954 9.076190 2.508231 10.472752 10.449034 27 C 8.052230 7.459988 2.478453 9.349484 8.834831 28 C 10.292113 10.056603 3.777494 11.648710 11.439538 29 C 9.368418 8.618613 3.758438 10.645431 9.979155 30 C 10.413034 9.855472 4.267171 11.730557 11.230192 31 C 11.752576 11.064297 5.695749 13.053185 12.426115 32 H 2.755114 3.855747 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610863 5.446874 5.718829 34 H 2.909499 4.161984 4.710943 4.189728 5.156944 35 H 4.552298 3.809450 4.074757 5.574063 4.968753 36 H 3.364303 2.985235 5.339776 4.150917 3.836320 37 H 4.554215 4.615819 4.323922 5.523068 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346041 4.591599 7.107797 3.979085 5.090561 43 H 7.566527 8.278670 2.219612 8.921001 9.547905 44 H 5.482121 4.606837 7.994559 5.956906 5.141088 45 H 9.245344 9.484005 2.740934 10.617538 10.833428 46 H 7.273114 6.486976 2.665757 8.524223 7.850022 47 H 11.233638 11.093888 4.655401 12.600035 12.476177 48 H 9.695571 8.687908 4.628098 10.914055 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857961 2.536434 9.744890 0.000000 25 C 2.089669 7.649408 5.229556 7.998861 0.000000 26 C 8.954568 3.030226 11.058679 1.403573 9.168605 27 C 7.979849 3.768087 9.669160 1.403586 7.765877 28 C 10.001087 4.411828 12.147706 2.425106 10.003216 29 C 9.135365 4.951215 10.891641 2.425923 8.729892 30 C 10.085452 5.212708 12.075198 2.799659 9.806377 31 C 11.320545 6.617610 13.334543 4.228263 10.891901 32 H 4.797421 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628440 3.889821 34 H 2.645931 4.495241 5.140690 5.978573 4.132535 35 H 6.304369 4.871092 5.720383 4.863590 6.451910 36 H 5.961844 5.803234 4.323597 6.375073 6.415181 37 H 6.875979 4.698006 5.949081 5.370855 7.496777 38 H 3.671568 5.579659 5.076560 5.535327 3.129968 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635720 8.529862 2.164046 9.964693 5.930756 41 H 5.521432 9.389661 2.146654 9.745892 5.205948 42 H 1.080770 6.920720 4.803137 8.245185 3.149571 43 H 7.583070 1.081193 9.807265 2.945891 8.443051 44 H 3.134987 8.478667 5.778036 8.577880 1.081206 45 H 9.134322 2.739033 11.322260 2.164496 9.572885 46 H 7.321296 4.028630 8.747734 2.148060 6.998043 47 H 10.884321 5.077075 13.148076 3.409861 10.945908 48 H 9.437156 5.892750 11.026529 3.411013 8.802639 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729726 4.906800 6.823017 6.145853 7.004500 34 H 7.021983 6.424198 8.241446 7.736906 8.559463 35 H 6.187002 4.660394 7.124840 5.840982 6.979132 36 H 7.660836 6.339979 8.715107 7.573941 8.679937 37 H 6.510588 5.574454 7.607190 6.818734 7.744318 38 H 6.873966 5.161487 7.720616 6.237208 7.446363 39 H 8.703654 6.880744 9.574876 7.945431 9.240759 40 H 11.149293 10.189570 12.374648 11.513553 12.544636 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277117 8.527592 10.405631 9.741107 10.619156 43 H 2.927945 4.311008 4.259808 5.312153 5.292816 44 H 9.750288 8.194525 10.476599 9.039995 10.153755 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319202 3.301865 0.000000 34 H 9.922306 2.578393 1.778530 0.000000 35 H 8.218451 3.061681 4.287978 4.726968 0.000000 36 H 9.954858 2.501472 4.742707 4.520644 1.775697 37 H 9.050275 2.484131 4.905698 4.855744 1.774315 38 H 8.611361 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308762 4.507652 4.621860 3.489769 40 H 13.894250 4.521066 6.126065 4.663046 6.454471 41 H 12.859137 5.806982 6.570257 6.160508 5.525867 42 H 11.902110 4.726166 3.641576 2.544433 6.711300 43 H 6.626893 5.172554 4.590391 5.260762 5.933797 44 H 11.144909 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942483 7.045524 6.646688 46 H 4.597876 5.562339 4.407836 5.911577 3.817254 47 H 2.673530 8.957459 7.718441 9.087715 8.140898 48 H 2.673378 8.041148 6.631976 8.262828 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670171 2.395802 0.000000 40 H 4.963707 6.182551 6.006876 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195776 7.015666 4.496994 5.225833 4.232029 43 H 6.849300 5.675190 6.556660 8.260940 9.374994 44 H 7.091290 8.242618 3.648784 4.462432 6.722094 45 H 7.969821 6.712243 7.409267 9.222954 11.206607 46 H 5.513226 4.975137 4.239868 5.852979 9.414994 47 H 9.700041 8.515751 8.756412 10.637369 13.289674 48 H 7.821453 7.238490 6.321578 7.909404 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990827 0.000000 43 H 10.432557 7.585277 0.000000 44 H 5.411249 4.166686 9.274838 0.000000 45 H 11.589522 9.336322 2.281883 10.236925 0.000000 46 H 8.334113 7.931721 4.777184 7.398192 4.298749 47 H 13.104849 11.244274 4.716770 11.428439 2.459644 48 H 10.351438 10.132074 6.331952 8.992339 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052845891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510197027 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3241 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001163 -0.000001675 -0.000001510 2 9 0.000000784 -0.000001158 0.000000974 3 9 -0.000000637 0.000000895 0.000002591 4 8 -0.000000540 0.000000689 0.000000464 5 7 0.000000340 -0.000000699 0.000002437 6 7 0.000000055 -0.000000163 -0.000001369 7 7 -0.000000065 0.000000260 0.000002449 8 7 0.000000461 -0.000000452 0.000003899 9 7 -0.000000787 0.000001155 -0.000003260 10 6 0.000000073 -0.000000031 0.000000624 11 6 0.000000198 -0.000000130 -0.000000545 12 6 0.000000561 -0.000000740 0.000001157 13 6 -0.000000170 0.000000298 0.000001078 14 6 -0.000000359 0.000000521 -0.000001253 15 6 0.000000401 -0.000000627 -0.000000999 16 6 0.000000138 -0.000000362 0.000001402 17 6 -0.000000835 0.000001104 0.000001360 18 6 0.000000470 -0.000000711 -0.000001797 19 6 0.000000126 -0.000000141 0.000001800 20 6 -0.000000992 0.000001316 0.000001936 21 6 0.000000509 -0.000000750 0.000002963 22 6 0.000001109 -0.000001567 -0.000001752 23 6 -0.000000496 0.000000715 0.000002057 24 6 0.000000285 -0.000000291 -0.000002116 25 6 -0.000000479 0.000000295 0.000003722 26 6 0.000000666 -0.000000776 -0.000002660 27 6 -0.000000378 0.000000589 -0.000001956 28 6 0.000000272 -0.000000405 -0.000002982 29 6 -0.000000598 0.000000911 -0.000002086 30 6 -0.000000264 0.000000485 -0.000002759 31 6 -0.000000597 0.000000816 -0.000002989 32 1 0.000000512 -0.000000700 -0.000000577 33 1 0.000000544 -0.000000766 0.000000868 34 1 0.000000889 -0.000001321 0.000001046 35 1 -0.000000725 0.000001046 -0.000001276 36 1 -0.000000581 0.000000825 -0.000000883 37 1 -0.000000236 0.000000358 -0.000002029 38 1 -0.000000582 0.000000828 0.000001292 39 1 -0.000001094 0.000001584 0.000001288 40 1 0.000000433 -0.000000635 0.000001914 41 1 -0.000001408 0.000001974 0.000002191 42 1 0.000001004 -0.000001454 0.000002985 43 1 0.000001515 -0.000002062 -0.000002141 44 1 -0.000000509 0.000000681 0.000004113 45 1 0.000001006 -0.000001439 -0.000002939 46 1 -0.000000629 0.000000896 -0.000001376 47 1 0.000000557 -0.000000766 -0.000003445 48 1 -0.000001111 0.000001581 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 Search for a local minimum. Step number 175 out of a maximum of 270 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 175 DE= -4.14D-11 DEPred=-9.01D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.26594674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003167 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 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A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.576701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634626 2.626966 2 9 0 -3.562397 -1.014987 1.752426 3 9 0 -6.953971 -0.905601 -1.479305 4 8 0 -0.769888 0.274406 -1.204649 5 7 0 -2.137332 1.986084 0.763332 6 7 0 1.555953 -1.069001 0.257763 7 7 0 -1.854309 2.696410 -0.350236 8 7 0 -3.725070 3.486014 0.631370 9 7 0 8.612464 0.930604 -1.744875 10 6 0 -1.497532 -0.216585 -0.102438 11 6 0 -0.873336 -1.583197 0.304556 12 6 0 -1.380399 0.793581 1.067035 13 6 0 -2.971692 -0.418615 -0.466270 14 6 0 -0.802356 -2.536718 -0.889499 15 6 0 0.488935 -1.406947 0.914054 16 6 0 -3.934270 -0.801752 0.468438 17 6 0 -3.417889 -0.209614 -1.772298 18 6 0 2.655408 -0.964876 1.078217 19 6 0 -5.274558 -0.972003 0.160040 20 6 0 -4.752583 -0.369369 -2.133827 21 6 0 -3.259322 2.458875 1.324975 22 6 0 2.411234 -1.234826 2.402461 23 6 0 -5.660634 -0.748161 -1.155013 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835227 3.584359 -0.383869 26 6 0 5.139123 -0.645851 1.221780 27 6 0 3.981901 -0.108037 -0.832013 28 6 0 6.341858 -0.258892 0.652613 29 6 0 5.179289 0.280085 -1.412959 30 6 0 6.366923 0.207657 -0.670661 31 6 0 7.604536 0.605938 -1.262774 32 1 0 -1.531699 -2.009328 1.068487 33 1 0 -0.329669 1.063308 1.196383 34 1 0 -1.763203 0.383646 2.000255 35 1 0 -0.133374 -2.135636 -1.652288 36 1 0 -1.793946 -2.674872 -1.328521 37 1 0 -0.424962 -3.511929 -0.571092 38 1 0 -0.984557 1.224234 -1.279165 39 1 0 -2.686344 0.080420 -2.518312 40 1 0 -5.988809 -1.266195 0.920326 41 1 0 -5.089224 -0.205176 -3.151707 42 1 0 -3.685167 2.035985 2.223799 43 1 0 3.094479 -1.210537 3.240055 44 1 0 -2.900052 4.327746 -1.166289 45 1 0 5.136996 -1.019481 2.240738 46 1 0 3.056232 -0.054311 -1.394935 47 1 0 7.263709 -0.320158 1.221969 48 1 0 5.202740 0.640976 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546396 4.266724 6.301645 0.000000 5 N 4.998379 3.466344 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686938 3.058255 4.819699 7 N 5.870449 4.594912 6.344748 2.787848 1.350815 8 N 7.094323 4.641362 5.845257 4.734817 2.188177 9 N 9.345411 12.815759 15.676608 9.420773 11.088879 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373022 2.395640 3.814174 12 C 3.593850 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391461 2.828921 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293327 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254452 9.944073 4.298831 5.637169 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883539 3.513159 5.730105 4.167515 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622822 11.078320 5.079522 6.601691 25 C 7.016892 5.123135 6.190620 3.986865 2.087490 26 C 4.703081 8.725496 12.393798 6.453746 7.751390 27 C 4.966722 8.026102 10.984006 4.781696 6.661492 28 C 6.077430 9.993775 13.481186 7.369583 8.772048 29 C 6.285473 9.386903 12.191236 5.952825 7.821740 30 C 6.759673 10.293571 13.391768 7.157071 8.805764 31 C 8.184271 11.679864 14.638366 8.381185 10.045591 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242726 3.883172 7.410620 2.565368 2.075257 34 H 3.292186 2.292312 6.380719 3.357084 2.058581 35 H 4.400361 4.960457 6.932781 2.532555 5.180699 36 H 4.822493 3.921081 5.457006 3.124465 5.120379 37 H 3.893414 4.634324 7.088424 3.854440 5.911095 38 H 5.145716 4.566170 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779754 3.089610 5.748998 4.832832 2.128672 43 H 2.449533 6.823876 11.105705 6.074025 6.612442 44 H 7.958830 6.123919 6.627228 4.579152 3.128667 45 H 4.435731 8.713088 12.650817 6.959605 8.008245 46 H 4.892907 7.391551 10.046690 3.844926 5.982845 47 H 6.781244 10.861342 14.483855 8.413124 9.690648 48 H 7.109330 9.854696 12.292001 6.109300 8.119325 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984050 2.255387 0.000000 9 N 7.602850 10.705906 12.821521 0.000000 10 C 3.190631 2.945205 4.382881 10.306583 0.000000 11 C 2.483552 4.439155 5.825470 10.024957 1.556565 12 C 3.570195 2.419505 3.596732 10.381855 1.549781 13 C 4.631069 3.311403 4.125351 11.732344 1.531777 14 C 3.005332 5.364983 6.865028 10.069400 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151337 4.295958 12.857695 2.570217 17 C 5.440478 3.593330 4.419236 12.084297 2.544849 18 C 1.375787 5.981893 7.792342 6.859242 4.381871 19 C 6.831899 5.041403 4.743099 14.145600 3.860762 20 C 6.782832 4.580413 4.854491 13.433751 3.839953 21 C 6.063969 2.199276 1.324018 12.357139 3.507064 22 C 2.314894 6.420811 7.942123 7.768187 4.752871 23 C 7.360570 5.196234 4.986563 14.383585 4.326882 24 C 2.448881 6.707890 8.676383 5.391769 5.483907 25 C 6.430234 1.323550 1.353589 11.829808 4.039283 26 C 3.734634 7.908858 9.797694 4.832220 6.781077 27 C 2.827771 6.492949 8.628795 4.832618 5.528856 28 C 4.870018 8.770215 10.740941 3.509772 7.875781 29 C 4.211877 7.512623 9.682194 3.509990 6.822322 30 C 5.063325 8.595652 10.690708 2.592111 7.896360 31 C 6.457771 9.729982 11.842407 1.163507 9.212522 32 H 3.327925 4.925528 5.933021 10.929879 2.141533 33 H 2.997218 2.717275 4.209216 9.414369 2.165402 34 H 4.020355 3.298785 3.917583 11.044438 2.202766 35 H 2.764024 5.292034 7.051123 9.268229 2.818815 36 H 4.039423 5.459978 6.747366 11.021169 2.763027 37 H 3.252525 6.374582 7.829933 10.138488 3.497047 38 H 3.751702 1.945940 4.034378 9.612800 1.929711 39 H 5.198542 3.498033 4.753685 11.357115 2.708861 40 H 7.576365 5.866060 5.271765 15.004213 4.724331 41 H 7.518580 5.170311 5.458706 13.820471 4.711520 42 H 6.401216 3.227051 2.154067 12.969346 3.907837 43 H 3.358744 7.255683 8.681537 7.738356 5.766001 44 H 7.142043 2.102564 2.149592 12.017210 4.873374 45 H 4.093716 8.330627 10.071036 5.636206 7.081813 46 H 2.451906 5.724620 7.913651 5.653691 4.736417 47 H 5.836861 9.731894 11.644270 3.490803 8.861384 48 H 4.845710 7.640569 9.859537 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665093 4.402276 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828857 20 C 4.740005 4.792661 2.440234 4.674403 6.151395 21 C 4.803387 2.523904 3.401652 5.991371 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183850 6.521675 24 C 4.924325 5.525288 6.981923 5.317983 3.577938 25 C 5.570151 3.465557 4.006148 6.469607 6.135780 26 C 6.153826 6.678328 8.287730 6.582860 4.722097 27 C 5.200117 5.759649 6.970129 5.365717 4.115426 28 C 7.343974 7.804658 9.381878 7.655481 5.970183 29 C 6.561703 7.031611 8.235466 6.632380 5.500953 30 C 7.521939 7.961400 9.361823 7.679717 6.298334 31 C 8.895119 9.283979 10.655549 8.982842 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745128 1.088800 2.861436 4.219293 3.075416 35 H 2.163787 4.186896 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442139 37 H 2.165134 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785471 3.728874 39 H 3.744756 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623025 5.705321 3.426524 5.378746 7.006463 42 H 4.968738 2.862451 3.710872 6.238015 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419517 4.448303 4.798239 7.183161 6.978521 45 H 6.339611 6.865945 8.569700 6.883044 4.849195 46 H 4.546127 5.144308 6.109911 4.615898 3.708378 47 H 8.285434 8.716939 10.374165 8.627447 6.868296 48 H 7.026933 7.458831 8.474962 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438153 4.091341 6.838640 4.145983 4.710849 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709289 1.467750 9.231644 9.085138 25 C 4.601336 4.081846 7.278757 5.196789 4.729754 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052216 7.459984 2.478454 9.349473 8.834830 28 C 10.292105 10.056604 3.777494 11.648703 11.439540 29 C 9.368403 8.618608 3.758438 10.645420 9.979154 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752562 11.064294 5.695749 13.053175 12.426115 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123288 4.468837 3.610842 5.446873 5.718831 34 H 2.909496 4.161983 4.710922 4.189725 5.156943 35 H 4.552311 3.809462 4.074757 5.574079 4.968769 36 H 3.364317 2.985235 5.339778 4.150933 3.836326 37 H 4.554220 4.615820 4.323931 5.523076 5.571905 38 H 3.982403 2.867090 4.857860 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346057 4.591616 7.107771 3.979103 5.090580 43 H 7.566524 8.278676 2.219612 8.920997 9.547908 44 H 5.482124 4.606846 7.994547 5.956909 5.141098 45 H 9.245340 9.484008 2.740933 10.617534 10.833431 46 H 7.273097 6.486969 2.665758 8.524211 7.850020 47 H 11.233631 11.093890 4.655401 12.600030 12.476180 48 H 9.695553 8.687900 4.628098 10.914042 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711870 8.834451 0.000000 24 C 7.857923 2.536434 9.744887 0.000000 25 C 2.089669 7.649414 5.229562 7.998830 0.000000 26 C 8.954544 3.030227 11.058678 1.403574 9.168590 27 C 7.979784 3.768085 9.669156 1.403586 7.765813 28 C 10.001049 4.411827 12.147704 2.425106 10.003187 29 C 9.135292 4.951213 10.891637 2.425923 8.729818 30 C 10.085393 5.212707 12.075194 2.799659 9.806321 31 C 11.320478 6.617608 13.334539 4.228263 10.891837 32 H 4.797427 4.233918 4.856192 5.688927 5.924345 33 H 3.247617 3.774730 6.101612 4.628404 3.889822 34 H 2.645931 4.495236 5.140688 5.978544 4.132535 35 H 6.304378 4.871086 5.720400 4.863596 6.451918 36 H 5.961857 5.803231 4.323610 6.375080 6.415187 37 H 6.875985 4.698002 5.949087 5.370874 7.496782 38 H 3.671572 5.579672 5.076558 5.535316 3.129972 39 H 4.555898 7.206190 3.375134 7.309504 4.105558 40 H 4.635730 8.529855 2.164046 9.964685 5.930758 41 H 5.521448 9.389666 2.146654 9.745896 5.205959 42 H 1.080770 6.920710 4.803156 8.245145 3.149570 43 H 7.583067 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778042 8.577851 1.081206 45 H 9.134317 2.739034 11.322259 2.164496 9.572891 46 H 7.321218 4.028629 8.747728 2.148060 6.997961 47 H 10.884292 5.077075 13.148075 3.409861 10.945888 48 H 9.437067 5.892748 11.026523 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729707 4.906738 6.822988 6.145789 7.004451 34 H 7.021964 6.424151 8.241420 7.736856 8.559422 35 H 6.186998 4.660419 7.124842 5.841008 6.979146 36 H 7.660835 6.339998 8.715111 7.573962 8.679950 37 H 6.510594 5.574496 7.607205 6.818778 7.744349 38 H 6.873965 5.161453 7.720608 6.237172 7.446339 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149286 10.189558 12.374639 11.513541 12.544625 41 H 11.132864 9.363532 12.047630 10.425981 11.728995 42 H 9.277088 8.527529 10.405590 9.741035 10.619096 43 H 2.927946 4.311004 4.259807 5.312149 5.292812 44 H 9.750275 8.194461 10.476571 9.039920 10.153699 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319149 3.301867 0.000000 34 H 9.922263 2.578393 1.778530 0.000000 35 H 8.218467 3.061681 4.287972 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520645 1.775697 37 H 9.050309 2.484129 4.905695 4.855741 1.774315 38 H 8.611334 4.033207 2.565758 3.473827 3.486037 39 H 10.380498 4.308756 4.507654 4.621859 3.489778 40 H 13.894238 4.521065 6.126064 4.663044 6.454487 41 H 12.859141 5.806977 6.570259 6.160507 5.525883 42 H 11.902042 4.726174 3.641572 2.544433 6.711311 43 H 6.626889 5.172553 4.590398 5.260760 5.933790 44 H 11.144843 6.857486 4.779712 5.184144 7.047411 45 H 4.583158 6.842914 5.942483 7.045519 6.646673 46 H 4.597876 5.562343 4.407757 5.911520 3.817294 47 H 2.673531 8.957459 7.718421 9.087695 8.140894 48 H 2.673378 8.041152 6.631900 8.262769 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131072 4.670170 2.395803 0.000000 40 H 4.963725 6.182560 6.006874 4.954178 0.000000 41 H 4.503584 6.272921 4.732643 2.501318 4.303077 42 H 6.195795 7.015675 4.496998 5.225848 4.232045 43 H 6.849297 5.675184 6.556676 8.260948 9.374986 44 H 7.091294 8.242623 3.648787 4.462445 6.722095 45 H 7.969811 6.712232 7.409277 9.222959 11.206601 46 H 5.513255 4.975194 4.239818 5.852974 9.414981 47 H 9.700041 8.515758 8.756410 10.637374 13.289666 48 H 7.821481 7.238546 6.321529 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990846 0.000000 43 H 10.432563 7.585267 0.000000 44 H 5.411260 4.166685 9.274850 0.000000 45 H 11.589527 9.336311 2.281888 10.236933 0.000000 46 H 8.334115 7.931647 4.777180 7.398109 4.298750 47 H 13.104855 11.244241 4.716770 11.428422 2.459644 48 H 10.351442 10.131989 6.331947 8.992239 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056266859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513618448 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2954 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001318 -0.000001719 -0.000001205 2 9 0.000000907 -0.000001155 0.000001079 3 9 -0.000000600 0.000000914 0.000002579 4 8 -0.000000557 0.000000859 0.000000679 5 7 0.000000249 -0.000000313 0.000002088 6 7 0.000000095 -0.000000301 -0.000001376 7 7 -0.000000136 0.000000240 0.000002539 8 7 0.000000043 -0.000000598 0.000003970 9 7 -0.000000717 0.000001128 -0.000003269 10 6 -0.000000129 0.000000185 0.000000464 11 6 0.000000214 -0.000000418 -0.000000630 12 6 0.000000374 -0.000000808 0.000001103 13 6 -0.000000132 0.000000248 0.000001295 14 6 -0.000000393 0.000000685 -0.000001175 15 6 0.000000384 -0.000000482 -0.000001301 16 6 0.000000316 -0.000000285 0.000001091 17 6 -0.000000801 0.000001125 0.000001403 18 6 0.000000764 -0.000000567 -0.000001679 19 6 -0.000000082 -0.000000144 0.000001637 20 6 -0.000000894 0.000001328 0.000001930 21 6 0.000000524 -0.000000758 0.000003252 22 6 0.000001019 -0.000001504 -0.000001971 23 6 -0.000000556 0.000000625 0.000002235 24 6 0.000000113 -0.000000353 -0.000002168 25 6 0.000000251 0.000000048 0.000003561 26 6 0.000000367 -0.000000764 -0.000002727 27 6 -0.000000360 0.000000431 -0.000001571 28 6 0.000000401 -0.000000325 -0.000003151 29 6 -0.000000610 0.000000946 -0.000002186 30 6 -0.000000281 0.000000383 -0.000002599 31 6 -0.000000582 0.000000893 -0.000003034 32 1 0.000000454 -0.000000733 -0.000000551 33 1 0.000000549 -0.000000803 0.000000811 34 1 0.000000941 -0.000001255 0.000001129 35 1 -0.000000742 0.000001019 -0.000001274 36 1 -0.000000591 0.000000816 -0.000000894 37 1 -0.000000211 0.000000314 -0.000002042 38 1 -0.000000557 0.000000769 0.000001221 39 1 -0.000001163 0.000001591 0.000001264 40 1 0.000000454 -0.000000633 0.000001909 41 1 -0.000001387 0.000001974 0.000002222 42 1 0.000001001 -0.000001532 0.000003047 43 1 0.000001431 -0.000002094 -0.000002145 44 1 -0.000000571 0.000000726 0.000004120 45 1 0.000001044 -0.000001405 -0.000002947 46 1 -0.000000640 0.000000896 -0.000001395 47 1 0.000000550 -0.000000749 -0.000003463 48 1 -0.000001069 0.000001558 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000059 Search for a local minimum. Step number 176 out of a maximum of 270 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 176 DE= 2.00D-11 DEPred=-6.58D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.83792840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005387 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 -0.00001 -1.01197 D11 1.06780 -0.00000 0.00000 -0.00001 -0.00001 1.06778 D12 3.13578 -0.00000 0.00000 -0.00001 -0.00001 3.13576 D13 1.94646 -0.00000 0.00000 -0.00002 -0.00002 1.94644 D14 -2.25697 -0.00000 0.00000 -0.00003 -0.00003 -2.25700 D15 -0.18899 -0.00000 0.00000 -0.00003 -0.00003 -0.18902 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00002 0.00002 -2.99359 D19 0.15651 0.00000 0.00000 0.00001 0.00001 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00001 -0.00001 1.22203 D32 -3.01102 -0.00000 0.00000 -0.00001 -0.00001 -3.01104 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84855 -0.00000 0.00000 -0.00001 -0.00001 -0.84857 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16989 -0.00000 0.00000 -0.00001 -0.00001 1.16987 D37 -2.95571 0.00000 0.00000 -0.00001 -0.00001 -2.95572 D38 -0.90559 0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 0.00000 0.00000 0.00001 0.00001 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00001 0.00001 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17548 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00001 -0.00001 1.11580 D55 -0.98268 0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00001 -0.00001 -1.05332 D58 3.13138 0.00000 0.00000 -0.00001 -0.00001 3.13137 D59 1.03897 0.00000 0.00000 -0.00001 -0.00001 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87958 -0.00000 0.00000 -0.00004 -0.00004 1.87954 D64 -1.25059 -0.00000 0.00000 -0.00004 -0.00004 -1.25063 D65 -2.23746 -0.00000 0.00000 -0.00004 -0.00004 -2.23750 D66 0.91556 -0.00000 0.00000 -0.00004 -0.00004 0.91552 D67 -0.15483 -0.00000 0.00000 -0.00004 -0.00004 -0.15487 D68 2.99819 -0.00000 0.00000 -0.00004 -0.00004 2.99815 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 -0.00000 0.00000 -0.00003 -0.00003 -2.96712 D90 0.17658 -0.00000 0.00000 -0.00003 -0.00003 0.17655 D91 0.18919 -0.00000 0.00000 -0.00003 -0.00003 0.18916 D92 -2.95032 -0.00000 0.00000 -0.00003 -0.00003 -2.95035 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.972299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634560 2.626976 2 9 0 -3.562406 -1.015017 1.752411 3 9 0 -6.953949 -0.905629 -1.479355 4 8 0 -0.769883 0.274456 -1.204612 5 7 0 -2.137374 1.986086 0.763374 6 7 0 1.555965 -1.068991 0.257762 7 7 0 -1.854342 2.696435 -0.350177 8 7 0 -3.725150 3.485975 0.631394 9 7 0 8.612498 0.930492 -1.744918 10 6 0 -1.497535 -0.216560 -0.102419 11 6 0 -0.873327 -1.583173 0.304560 12 6 0 -1.380427 0.793591 1.067070 13 6 0 -2.971688 -0.418603 -0.466269 14 6 0 -0.802340 -2.536678 -0.889507 15 6 0 0.488944 -1.406917 0.914057 16 6 0 -3.934270 -0.801768 0.468421 17 6 0 -3.417874 -0.209586 -1.772299 18 6 0 2.655419 -0.964851 1.078217 19 6 0 -5.274553 -0.972034 0.160007 20 6 0 -4.752561 -0.369355 -2.133844 21 6 0 -3.259392 2.458839 1.324996 22 6 0 2.411239 -1.234770 2.402466 23 6 0 -5.660618 -0.748176 -1.155046 24 6 0 3.942464 -0.572230 0.491998 25 6 0 -2.835282 3.584359 -0.383821 26 6 0 5.139131 -0.645809 1.221788 27 6 0 3.981927 -0.108105 -0.832042 28 6 0 6.341871 -0.258877 0.652611 29 6 0 5.179319 0.279989 -1.412999 30 6 0 6.366947 0.207602 -0.670687 31 6 0 7.604565 0.605853 -1.262810 32 1 0 -1.531686 -2.009318 1.068486 33 1 0 -0.329702 1.063331 1.196429 34 1 0 -1.763232 0.383640 2.000282 35 1 0 -0.133369 -2.135578 -1.652296 36 1 0 -1.793930 -2.674842 -1.328525 37 1 0 -0.424931 -3.511888 -0.571114 38 1 0 -0.984563 1.224282 -1.279119 39 1 0 -2.686326 0.080471 -2.518301 40 1 0 -5.988807 -1.266248 0.920282 41 1 0 -5.089195 -0.205150 -3.151724 42 1 0 -3.685248 2.035922 2.223802 43 1 0 3.094481 -1.210469 3.240063 44 1 0 -2.900108 4.327756 -1.166231 45 1 0 5.136997 -1.019382 2.240766 46 1 0 3.056263 -0.054410 -1.394975 47 1 0 7.263717 -0.320111 1.221979 48 1 0 5.202778 0.640827 -2.436330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546367 4.266721 6.301646 0.000000 5 N 4.998348 3.466342 6.049069 2.944941 0.000000 6 N 2.562184 5.332411 8.686938 3.058261 4.819740 7 N 5.870410 4.594914 6.344753 2.787847 1.350814 8 N 7.094296 4.641346 5.845218 4.734804 2.188177 9 N 9.345413 12.815795 15.676611 9.420796 11.088984 10 C 3.816011 2.888186 5.669499 1.409044 2.451661 11 C 2.840377 3.106481 6.373020 2.395639 3.814176 12 C 3.593820 2.915782 6.358912 2.408901 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952713 4.112560 6.391442 2.828926 4.996972 15 C 1.749286 4.155702 7.834307 2.983357 4.293334 16 C 5.234480 1.353657 3.594869 3.737732 3.329859 17 C 6.232844 3.618451 3.615814 2.751077 3.590306 18 C 2.536819 6.254471 9.944075 4.298824 5.637200 19 C 6.553967 2.338599 2.347826 4.869084 4.353897 20 C 7.393718 4.115377 2.358400 4.140011 4.558638 21 C 5.883516 3.513143 5.730076 4.167505 1.340835 22 C 1.712617 6.012928 10.143156 5.040666 5.809511 23 C 7.505222 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622846 11.078321 5.079526 6.601747 25 C 7.016856 5.123129 6.190606 3.986857 2.087488 26 C 4.703081 8.725516 12.393799 6.453740 7.751422 27 C 4.966723 8.026136 10.984008 4.781722 6.661594 28 C 6.077431 9.993799 13.481186 7.369584 8.772099 29 C 6.285474 9.386939 12.191238 5.952853 7.821852 30 C 6.759675 10.293603 13.391770 7.157087 8.805852 31 C 8.184273 11.679898 14.638367 8.381205 10.045688 32 H 2.797568 2.362248 6.091844 3.311034 4.052556 33 H 3.242687 3.883171 7.410618 2.565362 2.075257 34 H 3.292163 2.292315 6.380723 3.357084 2.058581 35 H 4.400379 4.960442 6.932748 2.532556 5.180697 36 H 4.822506 3.921057 5.456982 3.124482 5.120375 37 H 3.893444 4.634316 7.088411 3.854442 5.911095 38 H 5.145682 4.566170 6.341149 0.976631 2.465988 39 H 6.426526 4.495174 4.501600 2.331558 3.834333 40 H 6.972106 2.577397 2.611475 5.841756 5.043395 41 H 8.346438 5.199760 2.600922 4.762113 5.370545 42 H 5.779737 3.089584 5.748956 4.832819 2.128672 43 H 2.449531 6.823889 11.105709 6.073998 6.612432 44 H 7.958792 6.123914 6.627215 4.579144 3.128667 45 H 4.435732 8.713101 12.650819 6.959590 8.008246 46 H 4.892908 7.391589 10.046692 3.844969 5.982973 47 H 6.781245 10.861362 14.483855 8.413120 9.690685 48 H 7.109331 9.854736 12.292003 6.109341 8.119462 6 7 8 9 10 6 N 0.000000 7 N 5.116466 0.000000 8 N 6.984089 2.255388 0.000000 9 N 7.602849 10.706008 12.821658 0.000000 10 C 3.190647 2.945206 4.382866 10.306614 0.000000 11 C 2.483552 4.439157 5.825459 10.024956 1.556566 12 C 3.570236 2.419504 3.596731 10.381935 1.549781 13 C 4.631076 3.311405 4.125324 11.732364 1.531776 14 C 3.005318 5.364985 6.865006 10.069368 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529085 16 C 5.500769 4.151341 4.295932 12.857721 2.570215 17 C 5.440478 3.593331 4.419200 12.084303 2.544848 18 C 1.375788 5.981912 7.792379 6.859242 4.381879 19 C 6.831906 5.041408 4.743068 14.145619 3.860761 20 C 6.782830 4.580416 4.854449 13.433751 3.839952 21 C 6.064011 2.199277 1.324018 12.357265 3.507052 22 C 2.314893 6.420795 7.942128 7.768190 4.752863 23 C 7.360572 5.196239 4.986525 14.383592 4.326881 24 C 2.448880 6.707935 8.676449 5.391770 5.483924 25 C 6.430268 1.323549 1.353590 11.829931 4.039275 26 C 3.734636 7.908877 9.797739 4.832220 6.781085 27 C 2.827767 6.493049 8.628911 4.832619 5.528889 28 C 4.870019 8.770255 10.741009 3.509771 7.875795 29 C 4.211874 7.512735 9.682327 3.509992 6.822357 30 C 5.063325 8.595733 10.690817 2.592111 7.896386 31 C 6.457771 9.730075 11.842532 1.163507 9.212550 32 H 3.327924 4.925529 5.933008 10.929876 2.141534 33 H 2.997271 2.717268 4.209220 9.414463 2.165401 34 H 4.020396 3.298785 3.917584 11.044517 2.202768 35 H 2.764015 5.292034 7.051099 9.268201 2.818812 36 H 4.039414 5.459985 6.747337 11.021142 2.763030 37 H 3.252496 6.374584 7.829915 10.138425 3.497048 38 H 3.751718 1.945940 4.034368 9.612849 1.929712 39 H 5.198541 3.498033 4.753650 11.357116 2.708863 40 H 7.576373 5.866066 5.271738 15.004235 4.724330 41 H 7.518575 5.170313 5.458663 13.820462 4.711520 42 H 6.401258 3.227051 2.154069 12.969475 3.907822 43 H 3.358744 7.255658 8.681539 7.738363 5.765990 44 H 7.142074 2.102564 2.149591 12.017336 4.873368 45 H 4.093722 8.330613 10.071047 5.636204 7.081812 46 H 2.451899 5.724753 7.913789 5.653693 4.736461 47 H 5.836863 9.731918 11.644324 3.490802 8.861393 48 H 4.845705 7.640714 9.859701 3.491152 7.146779 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061281 0.000000 15 C 1.502776 2.891400 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829212 4.486604 17 C 3.560169 3.635873 1.395881 3.610498 4.890127 18 C 3.665094 4.402306 5.860731 4.277696 2.217202 19 C 4.445805 4.370859 2.449836 4.852863 5.828860 20 C 4.740003 4.792659 2.440234 4.674389 6.151391 21 C 4.803380 2.523903 3.401628 5.991354 5.400274 22 C 3.912923 4.502695 6.153997 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183832 6.521674 24 C 4.924325 5.525336 6.981932 5.317968 3.577938 25 C 5.570145 3.465555 4.006134 6.469596 6.135780 26 C 6.153829 6.678356 8.287735 6.582859 4.722099 27 C 5.200114 5.759733 6.970148 5.365677 4.115423 28 C 7.343975 7.804701 9.381886 7.655472 5.970185 29 C 6.561699 7.031699 8.235487 6.632338 5.500951 30 C 7.521938 7.961469 9.361839 7.679690 6.298334 31 C 8.895118 9.284054 10.655567 8.982812 7.708570 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617640 34 H 2.745134 1.088800 2.861440 4.219295 3.075431 35 H 2.163787 4.186900 3.522885 1.090986 2.739414 36 H 2.169382 4.235550 2.687231 1.093196 3.442140 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225246 2.418016 2.703416 3.785476 3.728867 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162141 5.049916 3.426957 5.638153 6.479281 41 H 5.623023 5.705319 3.426524 5.378734 7.006458 42 H 4.968726 2.862449 3.710842 6.237990 5.567086 43 H 4.949705 5.363111 7.152787 5.830728 3.498245 44 H 6.419512 4.448301 4.798228 7.183151 6.978519 45 H 6.339618 6.865949 8.569700 6.883061 4.849200 46 H 4.546120 5.144413 6.109936 4.615839 3.708373 47 H 8.285437 8.716969 10.374170 8.627446 6.868298 48 H 7.026927 7.458937 8.474988 6.967829 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619853 6.751353 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438130 4.091313 6.838680 4.145957 4.710818 22 C 6.647819 7.242805 1.373359 8.010559 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880113 7.709289 1.467749 9.231656 9.085135 25 C 4.601326 4.081826 7.278782 5.196779 4.729735 26 C 9.105959 9.076188 2.508231 10.472756 10.449032 27 C 8.052239 7.459990 2.478453 9.349490 8.834831 28 C 10.292119 10.056602 3.777495 11.648715 11.439535 29 C 9.368428 8.618614 3.758438 10.645438 9.979154 30 C 10.413043 9.855472 4.267172 11.730564 11.230191 31 C 11.752585 11.064298 5.695749 13.053192 12.426114 32 H 2.755116 3.855750 4.315421 3.988778 4.828917 33 H 4.123287 4.468833 3.610879 5.446873 5.718828 34 H 2.909501 4.161986 4.710956 4.189730 5.156946 35 H 4.552290 3.809439 4.074757 5.574052 4.968740 36 H 3.364294 2.985233 5.339774 4.150906 3.836314 37 H 4.554212 4.615816 4.323916 5.523064 5.571897 38 H 3.982404 2.867090 4.857861 5.029801 4.179479 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346022 4.591582 7.107817 3.979063 5.090540 43 H 7.566530 8.278666 2.219612 8.921005 9.547901 44 H 5.482116 4.606829 7.994568 5.956901 5.141080 45 H 9.245347 9.484002 2.740935 10.617541 10.833426 46 H 7.273124 6.486980 2.665757 8.524230 7.850023 47 H 11.233643 11.093886 4.655401 12.600040 12.476174 48 H 9.695582 8.687910 4.628097 10.914062 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711840 8.834452 0.000000 24 C 7.857989 2.536434 9.744891 0.000000 25 C 2.089669 7.649404 5.229548 7.998883 0.000000 26 C 8.954590 3.030226 11.058680 1.403573 9.168618 27 C 7.979895 3.768087 9.669162 1.403586 7.765921 28 C 10.001117 4.411829 12.147707 2.425106 10.003239 29 C 9.135417 4.951216 10.891643 2.425923 8.729942 30 C 10.085496 5.212710 12.075199 2.799660 9.806416 31 C 11.320595 6.617611 13.334545 4.228264 10.891948 32 H 4.797415 4.233920 4.856198 5.688926 5.924338 33 H 3.247623 3.774725 6.101611 4.628465 3.889820 34 H 2.645932 4.495243 5.140693 5.978593 4.132534 35 H 6.304360 4.871096 5.720369 4.863586 6.451903 36 H 5.961831 5.803236 4.323587 6.375069 6.415175 37 H 6.875972 4.698011 5.949076 5.370841 7.496773 38 H 3.671565 5.579649 5.076561 5.535333 3.129965 39 H 4.555872 7.206177 3.375134 7.309499 4.105537 40 H 4.635706 8.529867 2.164046 9.964700 5.930750 41 H 5.521416 9.389657 2.146654 9.745888 5.205938 42 H 1.080771 6.920729 4.803114 8.245216 3.149571 43 H 7.583074 1.081193 9.807265 2.945892 8.443044 44 H 3.134987 8.478661 5.778029 8.577900 1.081206 45 H 9.134332 2.739032 11.322261 2.164496 9.572885 46 H 7.321349 4.028631 8.747736 2.148059 6.998097 47 H 10.884346 5.077075 13.148076 3.409862 10.945924 48 H 9.437217 5.892751 11.026531 3.411013 8.802703 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386171 33 H 5.729741 4.906843 6.823039 6.145897 7.004535 34 H 7.021996 6.424230 8.241465 7.736940 8.559491 35 H 6.187004 4.660378 7.124839 5.840965 6.979123 36 H 7.660836 6.339966 8.715105 7.573927 8.679928 37 H 6.510583 5.574426 7.607180 6.818703 7.744296 38 H 6.873966 5.161508 7.720620 6.237232 7.446377 39 H 8.703650 6.880744 9.574873 7.945431 9.240758 40 H 11.149299 10.189577 12.374654 11.513561 12.544644 41 H 11.132854 9.363525 12.047619 10.425973 11.728986 42 H 9.277142 8.527638 10.405664 9.741158 10.619202 43 H 2.927946 4.311009 4.259809 5.312155 5.292818 44 H 9.750299 8.194568 10.476620 9.040047 10.153794 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319239 3.301864 0.000000 34 H 9.922337 2.578392 1.778530 0.000000 35 H 8.218440 3.061681 4.287983 4.726970 0.000000 36 H 9.954847 2.501471 4.742709 4.520643 1.775697 37 H 9.050250 2.484132 4.905702 4.855746 1.774315 38 H 8.611379 4.033208 2.565752 3.473827 3.486037 39 H 10.380497 4.308765 4.507650 4.621862 3.489761 40 H 13.894259 4.521067 6.126065 4.663048 6.454460 41 H 12.859131 5.806985 6.570255 6.160509 5.525853 42 H 11.902161 4.726156 3.641581 2.544433 6.711289 43 H 6.626896 5.172555 4.590385 5.260762 5.933803 44 H 11.144956 6.857481 4.779709 5.184143 7.047396 45 H 4.583157 6.842920 5.942486 7.045528 6.646697 46 H 4.597876 5.562336 4.407888 5.911615 3.817227 47 H 2.673530 8.957460 7.718457 9.087729 8.140900 48 H 2.673378 8.041145 6.632028 8.262867 6.066102 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982547 4.821387 0.000000 39 H 3.131083 4.670170 2.395804 0.000000 40 H 4.963694 6.182547 6.006876 4.954179 0.000000 41 H 4.503577 6.272913 4.732645 2.501316 4.303076 42 H 6.195757 7.015656 4.496989 5.225819 4.232007 43 H 6.849303 5.675196 6.556647 8.260933 9.375000 44 H 7.091286 8.242614 3.648781 4.462424 6.722089 45 H 7.969827 6.712250 7.409260 9.222949 11.206612 46 H 5.513207 4.975099 4.239900 5.852981 9.415002 47 H 9.700041 8.515746 8.756413 10.637364 13.289680 48 H 7.821433 7.238451 6.321610 7.909405 11.838723 41 42 43 44 45 41 H 0.000000 42 H 5.990806 0.000000 43 H 10.432553 7.585286 0.000000 44 H 5.411240 4.166686 9.274829 0.000000 45 H 11.589519 9.336337 2.281881 10.236922 0.000000 46 H 8.334109 7.931771 4.777186 7.398246 4.298749 47 H 13.104844 11.244304 4.716771 11.428453 2.459643 48 H 10.351433 10.132134 6.331955 8.992406 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052368035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509718605 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001653 -0.000001582 2 9 0.000000650 -0.000001150 0.000000827 3 9 -0.000000751 0.000000860 0.000002587 4 8 -0.000000518 0.000000609 0.000000341 5 7 0.000000469 -0.000000838 0.000002583 6 7 0.000000307 0.000000095 -0.000001391 7 7 -0.000000230 0.000000108 0.000002670 8 7 0.000000631 -0.000000173 0.000003894 9 7 -0.000000870 0.000001201 -0.000003247 10 6 0.000000101 -0.000000191 0.000000731 11 6 0.000000017 0.000000116 -0.000000558 12 6 0.000000634 -0.000000510 0.000001231 13 6 -0.000000336 0.000000289 0.000000768 14 6 -0.000000349 0.000000322 -0.000001342 15 6 0.000000527 -0.000000805 -0.000000689 16 6 0.000000111 -0.000000422 0.000001552 17 6 -0.000000755 0.000001058 0.000001530 18 6 0.000000025 -0.000000918 -0.000001952 19 6 0.000000372 -0.000000149 0.000002034 20 6 -0.000001008 0.000001326 0.000001950 21 6 0.000000761 -0.000001105 0.000002780 22 6 0.000001216 -0.000001585 -0.000001685 23 6 -0.000000436 0.000000811 0.000001866 24 6 0.000000421 -0.000000239 -0.000002021 25 6 -0.000000852 0.000000476 0.000003663 26 6 0.000000876 -0.000000785 -0.000002662 27 6 -0.000000386 0.000000720 -0.000002250 28 6 0.000000146 -0.000000516 -0.000002756 29 6 -0.000000646 0.000000873 -0.000002031 30 6 -0.000000293 0.000000567 -0.000002895 31 6 -0.000000561 0.000000728 -0.000002963 32 1 0.000000576 -0.000000670 -0.000000593 33 1 0.000000538 -0.000000744 0.000000933 34 1 0.000000861 -0.000001395 0.000000981 35 1 -0.000000688 0.000001083 -0.000001291 36 1 -0.000000544 0.000000848 -0.000000846 37 1 -0.000000253 0.000000398 -0.000002007 38 1 -0.000000581 0.000000848 0.000001299 39 1 -0.000001073 0.000001566 0.000001344 40 1 0.000000388 -0.000000646 0.000001929 41 1 -0.000001447 0.000001978 0.000002138 42 1 0.000001007 -0.000001345 0.000002904 43 1 0.000001536 -0.000002040 -0.000002154 44 1 -0.000000486 0.000000713 0.000004073 45 1 0.000000990 -0.000001443 -0.000002937 46 1 -0.000000582 0.000000892 -0.000001363 47 1 0.000000578 -0.000000765 -0.000003432 48 1 -0.000001130 0.000001604 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004073 RMS 0.000001421 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 0.000000094 Search for a local minimum. Step number 177 out of a maximum of 270 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 177 DE= -2.36D-11 DEPred=-1.97D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.05639173D-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: 0.36650 0.63350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003418 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.85988 -0.00000 -0.00000 0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 -0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.487060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634603 2.626969 2 9 0 -3.562400 -1.014998 1.752421 3 9 0 -6.953963 -0.905611 -1.479323 4 8 0 -0.769886 0.274424 -1.204636 5 7 0 -2.137347 1.986084 0.763348 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350215 8 7 0 -3.725099 3.486000 0.631379 9 7 0 8.612476 0.930564 -1.744890 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380409 0.793584 1.067047 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536704 -0.889503 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274556 -0.972014 0.160028 20 6 0 -4.752575 -0.369363 -2.133833 21 6 0 -3.259347 2.458862 1.324983 22 6 0 2.411235 -1.234806 2.402463 23 6 0 -5.660628 -0.748166 -1.155025 24 6 0 3.942455 -0.572230 0.492003 25 6 0 -2.835246 3.584359 -0.383851 26 6 0 5.139125 -0.645835 1.221784 27 6 0 3.981911 -0.108062 -0.832023 28 6 0 6.341862 -0.258885 0.652613 29 6 0 5.179300 0.280049 -1.412974 30 6 0 6.366932 0.207637 -0.670670 31 6 0 7.604546 0.605907 -1.262787 32 1 0 -1.531695 -2.009325 1.068486 33 1 0 -0.329681 1.063316 1.196399 34 1 0 -1.763213 0.383644 2.000265 35 1 0 -0.133372 -2.135615 -1.652292 36 1 0 -1.793940 -2.674861 -1.328523 37 1 0 -0.424951 -3.511915 -0.571100 38 1 0 -0.984560 1.224251 -1.279149 39 1 0 -2.686338 0.080439 -2.518308 40 1 0 -5.988808 -1.266215 0.920311 41 1 0 -5.089214 -0.205166 -3.151713 42 1 0 -3.685195 2.035962 2.223801 43 1 0 3.094479 -1.210512 3.240058 44 1 0 -2.900072 4.327749 -1.166268 45 1 0 5.136996 -1.019443 2.240749 46 1 0 3.056243 -0.054348 -1.394950 47 1 0 7.263711 -0.320139 1.221974 48 1 0 5.202754 0.640920 -2.436294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998368 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819713 7 N 5.870435 4.594913 6.344750 2.787847 1.350815 8 N 7.094313 4.641356 5.845244 4.734813 2.188177 9 N 9.345412 12.815771 15.676610 9.420781 11.088917 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593838 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254458 9.944074 4.298829 5.637180 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513153 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143154 5.040681 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079524 6.601711 25 C 7.016879 5.123133 6.190615 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453744 7.751400 27 C 4.966722 8.026114 10.984007 4.781706 6.661530 28 C 6.077430 9.993783 13.481186 7.369584 8.772066 29 C 6.285473 9.386916 12.191237 5.952836 7.821781 30 C 6.759674 10.293582 13.391769 7.157077 8.805796 31 C 8.184272 11.679876 14.638366 8.381192 10.045626 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242712 3.883171 7.410619 2.565366 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400368 4.960452 6.932769 2.532555 5.180698 36 H 4.822498 3.921073 5.456998 3.124471 5.120378 37 H 3.893425 4.634321 7.088419 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779747 3.089601 5.748984 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612438 44 H 7.958816 6.123917 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959600 8.008244 46 H 4.892907 7.391565 10.046691 3.844942 5.982892 47 H 6.781244 10.861348 14.483855 8.413123 9.690660 48 H 7.109330 9.854710 12.292002 6.109315 8.119375 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705943 12.821570 0.000000 10 C 3.190637 2.945205 4.382875 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381883 1.549781 13 C 4.631071 3.311404 4.125342 11.732351 1.531776 14 C 3.005327 5.364983 6.865020 10.069389 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151338 4.295949 12.857704 2.570216 17 C 5.440478 3.593330 4.419223 12.084300 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145607 3.860762 20 C 6.782831 4.580414 4.854476 13.433752 3.839953 21 C 6.063984 2.199277 1.324018 12.357184 3.507060 22 C 2.314894 6.420805 7.942124 7.768188 4.752868 23 C 7.360571 5.196235 4.986550 14.383587 4.326882 24 C 2.448881 6.707906 8.676407 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829852 4.039280 26 C 3.734635 7.908864 9.797709 4.832220 6.781079 27 C 2.827770 6.492985 8.628837 4.832619 5.528868 28 C 4.870018 8.770229 10.740965 3.509771 7.875786 29 C 4.211876 7.512664 9.682242 3.509991 6.822335 30 C 5.063325 8.595681 10.690747 2.592111 7.896370 31 C 6.457771 9.730015 11.842451 1.163507 9.212532 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997237 2.717273 4.209217 9.414403 2.165401 34 H 4.020370 3.298785 3.917583 11.044466 2.202767 35 H 2.764021 5.292034 7.051114 9.268219 2.818814 36 H 4.039420 5.459980 6.747355 11.021159 2.763028 37 H 3.252515 6.374582 7.829926 10.138465 3.497047 38 H 3.751708 1.945940 4.034375 9.612818 1.929712 39 H 5.198542 3.498033 4.753673 11.357116 2.708862 40 H 7.576368 5.866062 5.271756 15.004221 4.724331 41 H 7.518579 5.170311 5.458691 13.820469 4.711520 42 H 6.401231 3.227051 2.154068 12.969392 3.907832 43 H 3.358744 7.255673 8.681537 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017256 4.873372 45 H 4.093719 8.330621 10.071038 5.636205 7.081812 46 H 2.451903 5.724669 7.913702 5.653692 4.736433 47 H 5.836861 9.731902 11.644288 3.490803 8.861387 48 H 4.845708 7.640623 9.859597 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402286 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521675 24 C 4.924325 5.525305 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678338 8.287731 6.582860 4.722098 27 C 5.200116 5.759680 6.970136 5.365702 4.115425 28 C 7.343975 7.804673 9.381881 7.655479 5.970184 29 C 6.561702 7.031643 8.235474 6.632364 5.500952 30 C 7.521938 7.961425 9.361829 7.679707 6.298334 31 C 8.895119 9.284006 10.655556 8.982831 7.708570 32 H 1.094815 2.806990 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710862 6.238007 5.567080 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339614 6.865946 8.569700 6.883051 4.849197 46 H 4.546124 5.144347 6.109920 4.615876 3.708376 47 H 8.285435 8.716949 10.374166 8.627447 6.868296 48 H 7.026931 7.458870 8.474972 6.967864 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091331 6.838654 4.145974 4.710838 22 C 6.647815 7.242810 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085137 25 C 4.601333 4.081839 7.278766 5.196786 4.729747 26 C 9.105951 9.076190 2.508231 10.472750 10.449035 27 C 8.052224 7.459986 2.478453 9.349480 8.834831 28 C 10.292110 10.056604 3.777494 11.648707 11.439538 29 C 9.368412 8.618611 3.758438 10.645427 9.979154 30 C 10.413030 9.855470 4.267171 11.730554 11.230192 31 C 11.752571 11.064295 5.695749 13.053181 12.426115 32 H 2.755113 3.855745 4.315420 3.988775 4.828912 33 H 4.123287 4.468835 3.610855 5.446873 5.718830 34 H 2.909498 4.161984 4.710934 4.189727 5.156944 35 H 4.552303 3.809454 4.074757 5.574069 4.968759 36 H 3.364309 2.985235 5.339777 4.150923 3.836322 37 H 4.554217 4.615819 4.323926 5.523071 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346045 4.591604 7.107787 3.979089 5.090566 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482121 4.606840 7.994554 5.956906 5.141091 45 H 9.245342 9.484006 2.740934 10.617536 10.833429 46 H 7.273107 6.486973 2.665757 8.524218 7.850021 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695564 8.687905 4.628098 10.914050 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857946 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229557 7.998849 0.000000 26 C 8.954559 3.030227 11.058678 1.403573 9.168599 27 C 7.979824 3.768086 9.669158 1.403586 7.765853 28 C 10.001073 4.411828 12.147705 2.425106 10.003205 29 C 9.135338 4.951214 10.891639 2.425923 8.729863 30 C 10.085430 5.212708 12.075196 2.799659 9.806355 31 C 11.320520 6.617609 13.334541 4.228263 10.891877 32 H 4.797423 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628426 3.889821 34 H 2.645932 4.495238 5.140690 5.978561 4.132535 35 H 6.304372 4.871090 5.720389 4.863592 6.451912 36 H 5.961848 5.803233 4.323602 6.375076 6.415182 37 H 6.875980 4.698005 5.949083 5.370862 7.496779 38 H 3.671569 5.579664 5.076559 5.535322 3.129969 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635722 8.529859 2.164046 9.964690 5.930756 41 H 5.521437 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920716 4.803142 8.245170 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478670 5.778037 8.577868 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572887 46 H 7.321266 4.028630 8.747731 2.148060 6.998012 47 H 10.884310 5.077075 13.148075 3.409861 10.945900 48 H 9.437122 5.892749 11.026527 3.411013 8.802602 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729719 4.906776 6.823006 6.145828 7.004481 34 H 7.021975 6.424179 8.241435 7.736887 8.559447 35 H 6.187001 4.660404 7.124841 5.840992 6.979137 36 H 7.660836 6.339986 8.715109 7.573949 8.679942 37 H 6.510590 5.574470 7.607196 6.818751 7.744330 38 H 6.873965 5.161474 7.720612 6.237194 7.446353 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149290 10.189565 12.374644 11.513548 12.544631 41 H 11.132861 9.363530 12.047626 10.425979 11.728992 42 H 9.277106 8.527568 10.405616 9.741080 10.619133 43 H 2.927946 4.311006 4.259808 5.312151 5.292815 44 H 9.750283 8.194500 10.476588 9.039966 10.153733 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319181 3.301866 0.000000 34 H 9.922289 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954864 2.501473 4.742706 4.520645 1.775697 37 H 9.050288 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621860 3.489772 40 H 13.894245 4.521066 6.126064 4.663045 6.454477 41 H 12.859138 5.806980 6.570258 6.160507 5.525873 42 H 11.902084 4.726168 3.641575 2.544433 6.711304 43 H 6.626891 5.172553 4.590393 5.260760 5.933795 44 H 11.144884 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942483 7.045521 6.646682 46 H 4.597876 5.562340 4.407805 5.911555 3.817269 47 H 2.673530 8.957459 7.718433 9.087706 8.140897 48 H 2.673378 8.041149 6.631946 8.262805 6.066139 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015668 4.496995 5.225838 4.232032 43 H 6.849299 5.675189 6.556665 8.260943 9.374991 44 H 7.091291 8.242619 3.648784 4.462437 6.722093 45 H 7.969817 6.712240 7.409270 9.222956 11.206604 46 H 5.513237 4.975159 4.239849 5.852977 9.414989 47 H 9.700041 8.515754 8.756411 10.637370 13.289671 48 H 7.821463 7.238511 6.321559 7.909402 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411253 4.166685 9.274842 0.000000 45 H 11.589524 9.336319 2.281885 10.236928 0.000000 46 H 8.334113 7.931693 4.777182 7.398160 4.298749 47 H 13.104851 11.244262 4.716770 11.428432 2.459644 48 H 10.351439 10.132042 6.331950 8.992300 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055076237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512427461 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3398 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001211 -0.000001682 -0.000001375 2 9 0.000000814 -0.000001168 0.000001026 3 9 -0.000000635 0.000000896 0.000002583 4 8 -0.000000526 0.000000734 0.000000545 5 7 0.000000287 -0.000000519 0.000002329 6 7 0.000000110 -0.000000193 -0.000001381 7 7 -0.000000112 0.000000242 0.000002545 8 7 0.000000271 -0.000000500 0.000003985 9 7 -0.000000792 0.000001136 -0.000003255 10 6 -0.000000042 0.000000039 0.000000576 11 6 0.000000156 -0.000000232 -0.000000616 12 6 0.000000513 -0.000000734 0.000001160 13 6 -0.000000188 0.000000270 0.000001109 14 6 -0.000000375 0.000000564 -0.000001231 15 6 0.000000404 -0.000000593 -0.000001080 16 6 0.000000195 -0.000000320 0.000001219 17 6 -0.000000779 0.000001105 0.000001441 18 6 0.000000537 -0.000000672 -0.000001794 19 6 0.000000086 -0.000000148 0.000001769 20 6 -0.000000957 0.000001326 0.000001935 21 6 0.000000563 -0.000000855 0.000003058 22 6 0.000001078 -0.000001550 -0.000001812 23 6 -0.000000518 0.000000681 0.000002135 24 6 0.000000251 -0.000000300 -0.000002122 25 6 -0.000000179 0.000000223 0.000003585 26 6 0.000000544 -0.000000765 -0.000002699 27 6 -0.000000367 0.000000531 -0.000001827 28 6 0.000000310 -0.000000391 -0.000002999 29 6 -0.000000621 0.000000914 -0.000002128 30 6 -0.000000307 0.000000447 -0.000002712 31 6 -0.000000537 0.000000853 -0.000003022 32 1 0.000000509 -0.000000706 -0.000000567 33 1 0.000000543 -0.000000780 0.000000858 34 1 0.000000912 -0.000001298 0.000001059 35 1 -0.000000728 0.000001039 -0.000001276 36 1 -0.000000569 0.000000826 -0.000000874 37 1 -0.000000229 0.000000352 -0.000002032 38 1 -0.000000579 0.000000811 0.000001260 39 1 -0.000001125 0.000001588 0.000001287 40 1 0.000000440 -0.000000638 0.000001911 41 1 -0.000001411 0.000001979 0.000002182 42 1 0.000001013 -0.000001453 0.000002967 43 1 0.000001484 -0.000002072 -0.000002141 44 1 -0.000000539 0.000000720 0.000004103 45 1 0.000001028 -0.000001417 -0.000002936 46 1 -0.000000621 0.000000893 -0.000001390 47 1 0.000000568 -0.000000753 -0.000003446 48 1 -0.000001092 0.000001569 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 178 out of a maximum of 270 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 178 DE= 5.00D-12 DEPred=-3.49D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.85582977D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 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D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17548 0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87956 -0.00000 0.00000 -0.00002 -0.00002 1.87955 D64 -1.25061 -0.00000 0.00000 -0.00002 -0.00002 -1.25062 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3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96711 -0.00000 0.00000 -0.00001 -0.00001 -2.96712 D90 0.17656 -0.00000 0.00000 -0.00001 -0.00001 0.17655 D91 0.18918 -0.00000 0.00000 -0.00002 -0.00002 0.18917 D92 -2.95033 -0.00000 0.00000 -0.00002 -0.00002 -2.95035 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.679243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634574 2.626973 2 9 0 -3.562404 -1.015012 1.752413 3 9 0 -6.953953 -0.905622 -1.479345 4 8 0 -0.769884 0.274446 -1.204620 5 7 0 -2.137366 1.986085 0.763366 6 7 0 1.555962 -1.068993 0.257762 7 7 0 -1.854336 2.696430 -0.350189 8 7 0 -3.725134 3.485983 0.631391 9 7 0 8.612491 0.930514 -1.744910 10 6 0 -1.497534 -0.216565 -0.102423 11 6 0 -0.873329 -1.583178 0.304559 12 6 0 -1.380421 0.793588 1.067062 13 6 0 -2.971689 -0.418605 -0.466270 14 6 0 -0.802343 -2.536686 -0.889506 15 6 0 0.488942 -1.406923 0.914056 16 6 0 -3.934270 -0.801765 0.468424 17 6 0 -3.417878 -0.209591 -1.772299 18 6 0 2.655417 -0.964856 1.078217 19 6 0 -5.274554 -0.972028 0.160014 20 6 0 -4.752566 -0.369357 -2.133841 21 6 0 -3.259377 2.458846 1.324993 22 6 0 2.411238 -1.234782 2.402465 23 6 0 -5.660621 -0.748172 -1.155040 24 6 0 3.942461 -0.572230 0.492000 25 6 0 -2.835271 3.584360 -0.383829 26 6 0 5.139129 -0.645815 1.221787 27 6 0 3.981923 -0.108094 -0.832037 28 6 0 6.341868 -0.258877 0.652612 29 6 0 5.179313 0.280006 -1.412992 30 6 0 6.366942 0.207613 -0.670682 31 6 0 7.604559 0.605869 -1.262803 32 1 0 -1.531689 -2.009321 1.068486 33 1 0 -0.329695 1.063326 1.196420 34 1 0 -1.763226 0.383640 2.000276 35 1 0 -0.133369 -2.135590 -1.652295 36 1 0 -1.793933 -2.674848 -1.328525 37 1 0 -0.424937 -3.511897 -0.571110 38 1 0 -0.984562 1.224272 -1.279128 39 1 0 -2.686330 0.080461 -2.518303 40 1 0 -5.988808 -1.266238 0.920291 41 1 0 -5.089201 -0.205154 -3.151721 42 1 0 -3.685230 2.035935 2.223803 43 1 0 3.094481 -1.210484 3.240061 44 1 0 -2.900097 4.327754 -1.166241 45 1 0 5.136996 -1.019397 2.240763 46 1 0 3.056257 -0.054394 -1.394969 47 1 0 7.263714 -0.320116 1.221979 48 1 0 5.202771 0.640852 -2.436320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546373 4.266722 6.301646 0.000000 5 N 4.998354 3.466343 6.049069 2.944942 0.000000 6 N 2.562184 5.332408 8.686938 3.058260 4.819731 7 N 5.870418 4.594914 6.344751 2.787848 1.350815 8 N 7.094302 4.641350 5.845227 4.734808 2.188177 9 N 9.345413 12.815788 15.676611 9.420791 11.088963 10 C 3.816014 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593826 2.915783 6.358912 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826771 14 C 3.952710 4.112563 6.391447 2.828925 4.996973 15 C 1.749286 4.155700 7.834307 2.983360 4.293333 16 C 5.234480 1.353656 3.594868 3.737732 3.329860 17 C 6.232846 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254467 9.944075 4.298826 5.637193 19 C 6.553966 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558639 21 C 5.883520 3.513147 5.730083 4.167507 1.340835 22 C 1.712617 6.012925 10.143155 5.040671 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854871 24 C 3.975863 7.622841 11.078321 5.079525 6.601735 25 C 7.016864 5.123131 6.190609 3.986859 2.087489 26 C 4.703081 8.725511 12.393799 6.453741 7.751414 27 C 4.966723 8.026129 10.984008 4.781718 6.661575 28 C 6.077430 9.993794 13.481186 7.369584 8.772088 29 C 6.285474 9.386932 12.191238 5.952848 7.821831 30 C 6.759675 10.293597 13.391770 7.157084 8.805834 31 C 8.184273 11.679891 14.638367 8.381201 10.045669 32 H 2.797567 2.362248 6.091843 3.311034 4.052556 33 H 3.242695 3.883172 7.410619 2.565363 2.075257 34 H 3.292167 2.292315 6.380722 3.357084 2.058581 35 H 4.400375 4.960445 6.932756 2.532556 5.180698 36 H 4.822503 3.921062 5.456988 3.124478 5.120376 37 H 3.893438 4.634317 7.088414 3.854441 5.911095 38 H 5.145689 4.566170 6.341149 0.976631 2.465988 39 H 6.426529 4.495174 4.501600 2.331557 3.834334 40 H 6.972104 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199761 2.600922 4.762113 5.370546 42 H 5.779740 3.089590 5.748966 4.832822 2.128672 43 H 2.449532 6.823886 11.105708 6.074004 6.612434 44 H 7.958800 6.123916 6.627218 4.579147 3.128667 45 H 4.435732 8.713098 12.650818 6.959593 8.008243 46 H 4.892908 7.391582 10.046692 3.844962 5.982950 47 H 6.781245 10.861358 14.483855 8.413120 9.690676 48 H 7.109331 9.854729 12.292003 6.109334 8.119437 6 7 8 9 10 6 N 0.000000 7 N 5.116459 0.000000 8 N 6.984080 2.255388 0.000000 9 N 7.602850 10.705988 12.821631 0.000000 10 C 3.190644 2.945206 4.382870 10.306608 0.000000 11 C 2.483552 4.439157 5.825462 10.024956 1.556566 12 C 3.570227 2.419505 3.596731 10.381919 1.549781 13 C 4.631075 3.311405 4.125330 11.732360 1.531776 14 C 3.005321 5.364985 6.865011 10.069374 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500767 4.151340 4.295938 12.857716 2.570215 17 C 5.440478 3.593330 4.419208 12.084302 2.544848 18 C 1.375787 5.981909 7.792371 6.859242 4.381878 19 C 6.831904 5.041407 4.743075 14.145615 3.860761 20 C 6.782830 4.580415 4.854459 13.433752 3.839953 21 C 6.064002 2.199277 1.324018 12.357239 3.507055 22 C 2.314893 6.420798 7.942127 7.768190 4.752865 23 C 7.360572 5.196237 4.986534 14.383590 4.326882 24 C 2.448881 6.707926 8.676435 5.391770 5.483920 25 C 6.430261 1.323549 1.353590 11.829907 4.039277 26 C 3.734636 7.908872 9.797728 4.832220 6.781083 27 C 2.827768 6.493031 8.628889 4.832619 5.528883 28 C 4.870019 8.770246 10.740994 3.509771 7.875791 29 C 4.211875 7.512715 9.682302 3.509991 6.822350 30 C 5.063325 8.595717 10.690795 2.592111 7.896381 31 C 6.457771 9.730057 11.842507 1.163507 9.212545 32 H 3.327924 4.925528 5.933011 10.929877 2.141534 33 H 2.997260 2.717270 4.209219 9.414444 2.165401 34 H 4.020387 3.298785 3.917583 11.044501 2.202767 35 H 2.764017 5.292034 7.051105 9.268206 2.818813 36 H 4.039415 5.459983 6.747344 11.021147 2.763029 37 H 3.252502 6.374583 7.829919 10.138438 3.497048 38 H 3.751715 1.945940 4.034371 9.612840 1.929712 39 H 5.198541 3.498032 4.753658 11.357116 2.708863 40 H 7.576372 5.866064 5.271745 15.004231 4.724330 41 H 7.518577 5.170312 5.458672 13.820464 4.711520 42 H 6.401249 3.227051 2.154068 12.969448 3.907825 43 H 3.358744 7.255664 8.681538 7.738362 5.765993 44 H 7.142067 2.102564 2.149591 12.017312 4.873369 45 H 4.093721 8.330614 10.071041 5.636204 7.081811 46 H 2.451900 5.724730 7.913764 5.653692 4.736453 47 H 5.836863 9.731912 11.644310 3.490802 8.861390 48 H 4.845706 7.640688 9.859671 3.491152 7.146771 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891397 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829215 4.486603 17 C 3.560170 3.635873 1.395881 3.610501 4.890128 18 C 3.665094 4.402299 5.860730 4.277697 2.217202 19 C 4.445805 4.370859 2.449836 4.852867 5.828860 20 C 4.740004 4.792659 2.440234 4.674393 6.151392 21 C 4.803381 2.523903 3.401634 5.991358 5.400272 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183836 6.521675 24 C 4.924325 5.525326 6.981930 5.317971 3.577938 25 C 5.570147 3.465556 4.006137 6.469599 6.135780 26 C 6.153828 6.678349 8.287734 6.582860 4.722099 27 C 5.200114 5.759717 6.970145 5.365684 4.115424 28 C 7.343975 7.804691 9.381884 7.655475 5.970184 29 C 6.561700 7.031682 8.235483 6.632345 5.500951 30 C 7.521938 7.961455 9.361836 7.679695 6.298334 31 C 8.895118 9.284039 10.655564 8.982818 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617637 34 H 2.745132 1.088800 2.861439 4.219295 3.075427 35 H 2.163787 4.186900 3.522890 1.090986 2.739413 36 H 2.169382 4.235550 2.687233 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093090 2.733461 38 H 3.225246 2.418016 2.703416 3.785475 3.728869 39 H 3.744759 3.881855 2.131042 3.612734 4.906705 40 H 5.162141 5.049916 3.426957 5.638157 6.479280 41 H 5.623024 5.705319 3.426524 5.378737 7.006460 42 H 4.968729 2.862450 3.710849 6.237996 5.567084 43 H 4.949706 5.363112 7.152788 5.830726 3.498245 44 H 6.419514 4.448302 4.798230 7.183154 6.978520 45 H 6.339617 6.865946 8.569700 6.883059 4.849199 46 H 4.546121 5.144394 6.109932 4.615849 3.708374 47 H 8.285436 8.716961 10.374168 8.627447 6.868297 48 H 7.026928 7.458917 8.474984 6.967839 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619850 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438136 4.091319 6.838671 4.145963 4.710825 22 C 6.647818 7.242807 1.373359 8.010557 8.523328 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880110 7.709289 1.467749 9.231653 9.085136 25 C 4.601329 4.081831 7.278777 5.196781 4.729739 26 C 9.105956 9.076189 2.508231 10.472754 10.449033 27 C 8.052235 7.459989 2.478453 9.349487 8.834831 28 C 10.292116 10.056603 3.777495 11.648712 11.439536 29 C 9.368423 8.618614 3.758438 10.645435 9.979154 30 C 10.413039 9.855472 4.267172 11.730561 11.230191 31 C 11.752581 11.064297 5.695749 13.053188 12.426114 32 H 2.755115 3.855748 4.315420 3.988777 4.828916 33 H 4.123287 4.468834 3.610871 5.446874 5.718828 34 H 2.909500 4.161985 4.710949 4.189729 5.156945 35 H 4.552295 3.809445 4.074757 5.574058 4.968747 36 H 3.364299 2.985234 5.339775 4.150912 3.836318 37 H 4.554214 4.615818 4.323919 5.523067 5.571899 38 H 3.982404 2.867090 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650919 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346030 4.591590 7.107807 3.979072 5.090549 43 H 7.566528 8.278668 2.219612 8.921003 9.547903 44 H 5.482118 4.606832 7.994564 5.956902 5.141084 45 H 9.245346 9.484003 2.740935 10.617539 10.833427 46 H 7.273120 6.486978 2.665757 8.524227 7.850023 47 H 11.233641 11.093887 4.655401 12.600037 12.476175 48 H 9.695577 8.687909 4.628097 10.914059 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852716 0.000000 23 C 4.711847 8.834452 0.000000 24 C 7.857975 2.536434 9.744890 0.000000 25 C 2.089669 7.649406 5.229551 7.998872 0.000000 26 C 8.954578 3.030226 11.058679 1.403573 9.168611 27 C 7.979874 3.768087 9.669162 1.403586 7.765901 28 C 10.001101 4.411828 12.147706 2.425106 10.003227 29 C 9.135393 4.951216 10.891642 2.425923 8.729919 30 C 10.085475 5.212709 12.075199 2.799660 9.806398 31 C 11.320571 6.617611 13.334544 4.228264 10.891926 32 H 4.797418 4.233920 4.856197 5.688926 5.924340 33 H 3.247621 3.774726 6.101611 4.628452 3.889821 34 H 2.645932 4.495241 5.140692 5.978583 4.132535 35 H 6.304365 4.871094 5.720377 4.863588 6.451907 36 H 5.961837 5.803235 4.323593 6.375071 6.415178 37 H 6.875975 4.698009 5.949079 5.370848 7.496775 38 H 3.671567 5.579654 5.076560 5.535330 3.129967 39 H 4.555878 7.206179 3.375134 7.309501 4.105541 40 H 4.635712 8.529865 2.164046 9.964697 5.930752 41 H 5.521423 9.389659 2.146654 9.745890 5.205942 42 H 1.080770 6.920725 4.803124 8.245201 3.149571 43 H 7.583072 1.081193 9.807265 2.945892 8.443048 44 H 3.134987 8.478664 5.778032 8.577890 1.081206 45 H 9.134325 2.739032 11.322260 2.164496 9.572883 46 H 7.321326 4.028631 8.747735 2.148060 6.998074 47 H 10.884333 5.077075 13.148076 3.409862 10.945915 48 H 9.437189 5.892750 11.026530 3.411013 8.802675 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810466 6.134049 8.076503 7.512409 8.386171 33 H 5.729733 4.906823 6.823028 6.145877 7.004518 34 H 7.021989 6.424215 8.241455 7.736924 8.559477 35 H 6.187003 4.660385 7.124840 5.840973 6.979127 36 H 7.660836 6.339971 8.715106 7.573933 8.679932 37 H 6.510586 5.574439 7.607186 6.818718 7.744307 38 H 6.873965 5.161498 7.720618 6.237221 7.446370 39 H 8.703652 6.880744 9.574874 7.945431 9.240758 40 H 11.149296 10.189574 12.374651 11.513558 12.544640 41 H 11.132856 9.363527 12.047621 10.425975 11.728988 42 H 9.277129 8.527617 10.405647 9.741134 10.619180 43 H 2.927945 4.311009 4.259808 5.312155 5.292817 44 H 9.750293 8.194549 10.476609 9.040024 10.153776 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319221 3.301865 0.000000 34 H 9.922322 2.578392 1.778530 0.000000 35 H 8.218445 3.061681 4.287981 4.726969 0.000000 36 H 9.954852 2.501472 4.742708 4.520643 1.775697 37 H 9.050262 2.484131 4.905700 4.855745 1.774315 38 H 8.611370 4.033208 2.565754 3.473827 3.486038 39 H 10.380498 4.308764 4.507651 4.621861 3.489765 40 H 13.894255 4.521067 6.126065 4.663047 6.454466 41 H 12.859134 5.806984 6.570256 6.160508 5.525861 42 H 11.902136 4.726160 3.641579 2.544433 6.711294 43 H 6.626894 5.172554 4.590388 5.260762 5.933800 44 H 11.144934 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842919 5.942483 7.045525 6.646693 46 H 4.597876 5.562337 4.407864 5.911598 3.817238 47 H 2.673530 8.957460 7.718448 9.087721 8.140899 48 H 2.673378 8.041146 6.632004 8.262849 6.066112 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821387 0.000000 39 H 3.131082 4.670171 2.395803 0.000000 40 H 4.963701 6.182550 6.006876 4.954179 0.000000 41 H 4.503579 6.272915 4.732644 2.501316 4.303076 42 H 6.195766 7.015660 4.496991 5.225826 4.232016 43 H 6.849301 5.675194 6.556653 8.260936 9.374997 44 H 7.091288 8.242616 3.648783 4.462428 6.722090 45 H 7.969825 6.712249 7.409262 9.222951 11.206609 46 H 5.513215 4.975116 4.239886 5.852980 9.414998 47 H 9.700042 8.515750 8.756411 10.637366 13.289677 48 H 7.821442 7.238469 6.321596 7.909404 11.838719 41 42 43 44 45 41 H 0.000000 42 H 5.990815 0.000000 43 H 10.432555 7.585281 0.000000 44 H 5.411244 4.166686 9.274833 0.000000 45 H 11.589520 9.336328 2.281881 10.236922 0.000000 46 H 8.334111 7.931749 4.777186 7.398223 4.298749 47 H 13.104846 11.244288 4.716770 11.428445 2.459643 48 H 10.351436 10.132106 6.331954 8.992376 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052645482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509996314 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3282 2866. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001694 -0.000001475 2 9 0.000000726 -0.000001147 0.000000898 3 9 -0.000000686 0.000000879 0.000002596 4 8 -0.000000541 0.000000682 0.000000417 5 7 0.000000483 -0.000000710 0.000002353 6 7 0.000000219 -0.000000035 -0.000001313 7 7 -0.000000233 0.000000165 0.000002638 8 7 0.000000462 -0.000000222 0.000003857 9 7 -0.000000870 0.000001164 -0.000003230 10 6 0.000000097 -0.000000074 0.000000673 11 6 0.000000122 -0.000000030 -0.000000552 12 6 0.000000553 -0.000000596 0.000001204 13 6 -0.000000221 0.000000295 0.000000904 14 6 -0.000000355 0.000000434 -0.000001295 15 6 0.000000527 -0.000000681 -0.000000919 16 6 0.000000173 -0.000000411 0.000001548 17 6 -0.000000846 0.000001084 0.000001395 18 6 0.000000246 -0.000000812 -0.000001916 19 6 0.000000177 -0.000000148 0.000001892 20 6 -0.000000971 0.000001318 0.000001965 21 6 0.000000672 -0.000000984 0.000002941 22 6 0.000001194 -0.000001544 -0.000001801 23 6 -0.000000463 0.000000776 0.000001914 24 6 0.000000328 -0.000000282 -0.000002053 25 6 -0.000000526 0.000000289 0.000003674 26 6 0.000000667 -0.000000785 -0.000002703 27 6 -0.000000411 0.000000611 -0.000001986 28 6 0.000000198 -0.000000523 -0.000002707 29 6 -0.000000792 0.000000904 -0.000002158 30 6 -0.000000388 0.000000483 -0.000002748 31 6 -0.000000275 0.000000874 -0.000003127 32 1 0.000000520 -0.000000693 -0.000000574 33 1 0.000000527 -0.000000765 0.000000892 34 1 0.000000876 -0.000001362 0.000001030 35 1 -0.000000708 0.000001064 -0.000001280 36 1 -0.000000573 0.000000834 -0.000000869 37 1 -0.000000241 0.000000369 -0.000002017 38 1 -0.000000570 0.000000825 0.000001282 39 1 -0.000001090 0.000001568 0.000001324 40 1 0.000000409 -0.000000641 0.000001935 41 1 -0.000001419 0.000001971 0.000002184 42 1 0.000000979 -0.000001421 0.000002999 43 1 0.000001508 -0.000002056 -0.000002147 44 1 -0.000000512 0.000000708 0.000004092 45 1 0.000001015 -0.000001437 -0.000002958 46 1 -0.000000583 0.000000904 -0.000001371 47 1 0.000000603 -0.000000761 -0.000003452 48 1 -0.000001089 0.000001613 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000059 Search for a local minimum. Step number 179 out of a maximum of 270 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 179 DE= 5.18D-11 DEPred=-3.68D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.57874201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007708 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00001 -0.00001 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00002 0.00002 3.00597 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00002 0.00002 1.06780 D12 3.13577 0.00000 0.00000 0.00002 0.00002 3.13578 D13 1.94644 0.00000 0.00000 0.00003 0.00003 1.94648 D14 -2.25699 0.00000 0.00000 0.00004 0.00004 -2.25695 D15 -0.18901 0.00000 0.00000 0.00004 0.00004 -0.18897 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00002 -0.00002 -2.99361 D19 0.15652 0.00000 0.00000 -0.00002 -0.00002 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00002 0.00002 -0.93554 D31 1.22203 0.00000 0.00000 0.00002 0.00002 1.22205 D32 -3.01104 0.00000 0.00000 0.00002 0.00002 -3.01102 D33 -3.00616 0.00000 0.00000 0.00002 0.00002 -3.00614 D34 -0.84857 0.00000 0.00000 0.00002 0.00002 -0.84855 D35 1.20155 0.00000 0.00000 0.00002 0.00002 1.20157 D36 1.16988 0.00000 0.00000 0.00002 0.00002 1.16989 D37 -2.95572 -0.00000 0.00000 0.00002 0.00002 -2.95570 D38 -0.90560 0.00000 0.00000 0.00002 0.00002 -0.90558 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00001 -0.00001 -0.84423 D41 -2.95442 0.00000 0.00000 -0.00001 -0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00001 -0.00001 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88567 D46 -2.96673 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D47 1.20625 0.00000 0.00000 -0.00001 -0.00001 1.20624 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 0.00000 0.00001 0.00001 1.11582 D55 -0.98269 -0.00000 0.00000 0.00001 0.00001 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00001 0.00001 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00001 0.00001 -1.05331 D58 3.13138 -0.00000 0.00000 0.00001 0.00001 3.13138 D59 1.03896 -0.00000 0.00000 0.00001 0.00001 1.03897 D60 -3.12169 0.00000 0.00000 0.00001 0.00001 -3.12168 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06301 D62 -1.02941 0.00000 0.00000 0.00001 0.00001 -1.02940 D63 1.87955 0.00000 0.00000 0.00005 0.00005 1.87960 D64 -1.25062 0.00000 0.00000 0.00005 0.00005 -1.25057 D65 -2.23749 0.00000 0.00000 0.00005 0.00005 -2.23744 D66 0.91553 0.00000 0.00000 0.00005 0.00005 0.91558 D67 -0.15486 0.00000 0.00000 0.00005 0.00005 -0.15481 D68 2.99816 0.00000 0.00000 0.00005 0.00005 2.99821 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12642 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00004 0.00004 -2.96708 D90 0.17655 0.00000 0.00000 0.00004 0.00004 0.17659 D91 0.18917 0.00000 0.00000 0.00005 0.00005 0.18922 D92 -2.95035 0.00000 0.00000 0.00005 0.00005 -2.95030 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.864905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634666 2.626960 2 9 0 -3.562391 -1.014968 1.752436 3 9 0 -6.953984 -0.905584 -1.479274 4 8 0 -0.769891 0.274375 -1.204671 5 7 0 -2.137306 1.986082 0.763307 6 7 0 1.555945 -1.069008 0.257763 7 7 0 -1.854289 2.696394 -0.350273 8 7 0 -3.725021 3.486038 0.631355 9 7 0 8.612443 0.930672 -1.744848 10 6 0 -1.497530 -0.216600 -0.102450 11 6 0 -0.873342 -1.583212 0.304554 12 6 0 -1.380381 0.793576 1.067014 13 6 0 -2.971695 -0.418623 -0.466270 14 6 0 -0.802366 -2.536742 -0.889495 15 6 0 0.488930 -1.406966 0.914052 16 6 0 -3.934270 -0.801742 0.468448 17 6 0 -3.417899 -0.209631 -1.772297 18 6 0 2.655402 -0.964891 1.078216 19 6 0 -5.274562 -0.971985 0.160061 20 6 0 -4.752596 -0.369378 -2.133816 21 6 0 -3.259280 2.458897 1.324961 22 6 0 2.411231 -1.234859 2.402457 23 6 0 -5.660644 -0.748152 -1.154993 24 6 0 3.942440 -0.572230 0.492009 25 6 0 -2.835193 3.584359 -0.383899 26 6 0 5.139117 -0.645878 1.221775 27 6 0 3.981885 -0.107994 -0.831994 28 6 0 6.341850 -0.258902 0.652614 29 6 0 5.179270 0.280145 -1.412935 30 6 0 6.366908 0.207691 -0.670645 31 6 0 7.604519 0.605990 -1.262751 32 1 0 -1.531708 -2.009334 1.068487 33 1 0 -0.329648 1.063294 1.196355 34 1 0 -1.763185 0.383650 2.000238 35 1 0 -0.133377 -2.135671 -1.652284 36 1 0 -1.793955 -2.674891 -1.328519 37 1 0 -0.424981 -3.511954 -0.571078 38 1 0 -0.984553 1.224204 -1.279194 39 1 0 -2.686355 0.080389 -2.518318 40 1 0 -5.988810 -1.266163 0.920354 41 1 0 -5.089243 -0.205192 -3.151695 42 1 0 -3.685118 2.036023 2.223796 43 1 0 3.094478 -1.210576 3.240050 44 1 0 -2.900018 4.327739 -1.166325 45 1 0 5.136995 -1.019543 2.240720 46 1 0 3.056213 -0.054248 -1.394909 47 1 0 7.263705 -0.320189 1.221963 48 1 0 5.202716 0.641069 -2.436236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770165 4.686024 0.000000 4 O 4.546413 4.266725 6.301644 0.000000 5 N 4.998398 3.466345 6.049074 2.944945 0.000000 6 N 2.562184 5.332385 8.686939 3.058252 4.819673 7 N 5.870472 4.594911 6.344745 2.787847 1.350815 8 N 7.094339 4.641372 5.845280 4.734825 2.188177 9 N 9.345410 12.815736 15.676608 9.420760 11.088816 10 C 3.816040 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106485 6.373024 2.395640 3.814173 12 C 3.593867 2.915785 6.358913 2.408904 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826777 14 C 3.952686 4.112582 6.391473 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983375 4.293322 16 C 5.234478 1.353656 3.594869 3.737733 3.329863 17 C 6.232857 3.618451 3.615815 2.751074 3.590315 18 C 2.536818 6.254440 9.944072 4.298835 5.637149 19 C 6.553959 2.338597 2.347826 4.869083 4.353900 20 C 7.393725 4.115377 2.358401 4.140008 4.558646 21 C 5.883553 3.513169 5.730123 4.167521 1.340834 22 C 1.712618 6.012905 10.143151 5.040704 5.809514 23 C 7.505220 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622807 11.078319 5.079520 6.601657 25 C 7.016913 5.123139 6.190628 3.986870 2.087490 26 C 4.703081 8.725484 12.393798 6.453750 7.751370 27 C 4.966721 8.026081 10.984005 4.781681 6.661429 28 C 6.077429 9.993760 13.481185 7.369583 8.772017 29 C 6.285472 9.386880 12.191235 5.952808 7.821670 30 C 6.759672 10.293551 13.391768 7.157062 8.805711 31 C 8.184270 11.679843 14.638365 8.381174 10.045531 32 H 2.797560 2.362250 6.091834 3.311034 4.052560 33 H 3.242749 3.883172 7.410620 2.565371 2.075258 34 H 3.292199 2.292310 6.380716 3.357085 2.058581 35 H 4.400351 4.960466 6.932801 2.532554 5.180700 36 H 4.822486 3.921096 5.457021 3.124455 5.120381 37 H 3.893396 4.634328 7.088432 3.854438 5.911095 38 H 5.145736 4.566171 6.341146 0.976631 2.465989 39 H 6.426545 4.495174 4.501601 2.331552 3.834342 40 H 6.972092 2.577396 2.611474 5.841756 5.043397 41 H 8.346447 5.199761 2.600923 4.762110 5.370555 42 H 5.779763 3.089627 5.749023 4.832839 2.128672 43 H 2.449534 6.823866 11.105703 6.074041 6.612446 44 H 7.958851 6.123922 6.627235 4.579155 3.128668 45 H 4.435730 8.713079 12.650815 6.959615 8.008245 46 H 4.892906 7.391527 10.046688 3.844899 5.982765 47 H 6.781244 10.861329 14.483855 8.413127 9.690627 48 H 7.109329 9.854670 12.292001 6.109276 8.119239 6 7 8 9 10 6 N 0.000000 7 N 5.116410 0.000000 8 N 6.984026 2.255387 0.000000 9 N 7.602850 10.705844 12.821438 0.000000 10 C 3.190621 2.945204 4.382889 10.306564 0.000000 11 C 2.483552 4.439153 5.825476 10.024958 1.556564 12 C 3.570171 2.419506 3.596733 10.381806 1.549781 13 C 4.631064 3.311402 4.125368 11.732332 1.531777 14 C 3.005341 5.364981 6.865041 10.069420 2.546715 15 C 1.297479 4.891498 6.463652 8.861476 2.529085 16 C 5.500753 4.151335 4.295973 12.857681 2.570218 17 C 5.440477 3.593329 4.419258 12.084295 2.544849 18 C 1.375786 5.981881 7.792320 6.859242 4.381866 19 C 6.831895 5.041400 4.743117 14.145589 3.860763 20 C 6.782833 4.580411 4.854515 13.433752 3.839954 21 C 6.063944 2.199276 1.324018 12.357063 3.507071 22 C 2.314894 6.420820 7.942119 7.768185 4.752875 23 C 7.360570 5.196230 4.986586 14.383581 4.326883 24 C 2.448881 6.707862 8.676343 5.391769 5.483897 25 C 6.430213 1.323550 1.353589 11.829734 4.039287 26 C 3.734633 7.908846 9.797667 4.832221 6.781072 27 C 2.827773 6.492886 8.628723 4.832618 5.528835 28 C 4.870017 8.770191 10.740900 3.509773 7.875772 29 C 4.211879 7.512554 9.682111 3.509990 6.822300 30 C 5.063326 8.595601 10.690641 2.592111 7.896345 31 C 6.457772 9.729925 11.842330 1.163507 9.212504 32 H 3.327926 4.925527 5.933029 10.929881 2.141532 33 H 2.997187 2.717279 4.209213 9.414312 2.165402 34 H 4.020331 3.298786 3.917583 11.044390 2.202764 35 H 2.764030 5.292034 7.051137 9.268247 2.818818 36 H 4.039429 5.459974 6.747383 11.021186 2.763026 37 H 3.252543 6.374580 7.829943 10.138526 3.497047 38 H 3.751691 1.945939 4.034384 9.612770 1.929711 39 H 5.198543 3.498033 4.753705 11.357116 2.708860 40 H 7.576360 5.866057 5.271782 15.004199 4.724332 41 H 7.518584 5.170309 5.458732 13.820478 4.711521 42 H 6.401191 3.227050 2.154067 12.969269 3.907847 43 H 3.358744 7.255696 8.681535 7.738352 5.766006 44 H 7.142024 2.102564 2.149592 12.017134 4.873378 45 H 4.093713 8.330635 10.071030 5.636207 7.081814 46 H 2.451910 5.724537 7.913565 5.653691 4.736389 47 H 5.836859 9.731881 11.644238 3.490804 8.861379 48 H 4.845712 7.640479 9.859435 3.491150 7.146709 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905515 3.061297 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395360 3.829237 4.486597 17 C 3.560169 3.635875 1.395881 3.610513 4.890132 18 C 3.665093 4.402258 5.860722 4.277705 2.217201 19 C 4.445808 4.370859 2.449835 4.852893 5.828855 20 C 4.740005 4.792661 2.440234 4.674412 6.151397 21 C 4.803392 2.523904 3.401666 5.991382 5.400261 22 C 3.912923 4.502697 6.154001 4.781114 2.437255 23 C 5.074038 5.063090 2.795241 5.183861 6.521675 24 C 4.924325 5.525259 6.981917 5.317992 3.577938 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153824 6.678311 8.287727 6.582860 4.722096 27 C 5.200119 5.759597 6.970116 5.365741 4.115427 28 C 7.343973 7.804633 9.381873 7.655487 5.970182 29 C 6.561705 7.031556 8.235453 6.632406 5.500954 30 C 7.521939 7.961358 9.361814 7.679733 6.298334 31 C 8.895120 9.283933 10.655539 8.982861 7.708571 32 H 1.094815 2.806992 2.638069 2.154946 2.114161 33 H 2.845154 1.092482 3.455547 4.187420 2.617622 34 H 2.745125 1.088800 2.861434 4.219292 3.075407 35 H 2.163787 4.186894 3.522915 1.090987 2.739408 36 H 2.169382 4.235550 2.687247 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225245 2.418018 2.703416 3.785469 3.728878 39 H 3.744755 3.881856 2.131040 3.612736 4.906712 40 H 5.162146 5.049916 3.426957 5.638185 6.479274 41 H 5.623025 5.705322 3.426524 5.378754 7.006466 42 H 4.968746 2.862452 3.710891 6.238030 5.567071 43 H 4.949706 5.363122 7.152793 5.830716 3.498244 44 H 6.419520 4.448304 4.798246 7.183166 6.978522 45 H 6.339607 6.865943 8.569700 6.883033 4.849191 46 H 4.546131 5.144243 6.109895 4.615934 3.708381 47 H 8.285433 8.716920 10.374162 8.627448 6.868294 48 H 7.026936 7.458766 8.474946 6.967920 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619834 6.751357 0.000000 19 C 1.385809 2.786106 7.982943 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438168 4.091358 6.838615 4.145999 4.710868 22 C 6.647808 7.242818 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880088 7.709290 1.467750 9.231637 9.085139 25 C 4.601342 4.081857 7.278742 5.196795 4.729765 26 C 9.105940 9.076194 2.508231 10.472740 10.449040 27 C 8.052201 7.459980 2.478454 9.349463 8.834830 28 C 10.292096 10.056606 3.777494 11.648696 11.439542 29 C 9.368388 8.618604 3.758438 10.645409 9.979154 30 C 10.413009 9.855468 4.267171 11.730538 11.230194 31 C 11.752548 11.064292 5.695749 13.053164 12.426116 32 H 2.755110 3.855737 4.315419 3.988770 4.828905 33 H 4.123288 4.468839 3.610819 5.446873 5.718833 34 H 2.909493 4.161981 4.710901 4.189722 5.156941 35 H 4.552324 3.809477 4.074757 5.574095 4.968787 36 H 3.364331 2.985237 5.339780 4.150950 3.836333 37 H 4.554225 4.615823 4.323941 5.523082 5.571910 38 H 3.982403 2.867090 4.857858 5.029798 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650901 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346078 4.591637 7.107744 3.979127 5.090604 43 H 7.566519 8.278681 2.219612 8.920991 9.547912 44 H 5.482129 4.606856 7.994534 5.956914 5.141107 45 H 9.245336 9.484011 2.740932 10.617529 10.833434 46 H 7.273080 6.486963 2.665758 8.524199 7.850018 47 H 11.233624 11.093893 4.655401 12.600024 12.476183 48 H 9.695535 8.687894 4.628098 10.914030 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711888 8.834449 0.000000 24 C 7.857882 2.536433 9.744885 0.000000 25 C 2.089669 7.649418 5.229571 7.998797 0.000000 26 C 8.954516 3.030227 11.058677 1.403574 9.168572 27 C 7.979715 3.768084 9.669152 1.403586 7.765746 28 C 10.001009 4.411826 12.147702 2.425105 10.003156 29 C 9.135215 4.951211 10.891633 2.425922 8.729740 30 C 10.085329 5.212705 12.075191 2.799658 9.806262 31 C 11.320408 6.617607 13.334536 4.228262 10.891769 32 H 4.797434 4.233917 4.856188 5.688927 5.924348 33 H 3.247613 3.774733 6.101613 4.628367 3.889823 34 H 2.645931 4.495230 5.140686 5.978513 4.132535 35 H 6.304388 4.871080 5.720418 4.863602 6.451926 36 H 5.961872 5.803229 4.323624 6.375087 6.415193 37 H 6.875993 4.697997 5.949094 5.370894 7.496787 38 H 3.671576 5.579686 5.076557 5.535305 3.129976 39 H 4.555912 7.206198 3.375134 7.309508 4.105570 40 H 4.635744 8.529848 2.164046 9.964676 5.930763 41 H 5.521466 9.389671 2.146654 9.745901 5.205971 42 H 1.080770 6.920697 4.803181 8.245102 3.149570 43 H 7.583062 1.081193 9.807262 2.945888 8.443068 44 H 3.134987 8.478682 5.778049 8.577820 1.081206 45 H 9.134308 2.739035 11.322258 2.164496 9.572895 46 H 7.321136 4.028627 8.747723 2.148060 6.997875 47 H 10.884260 5.077075 13.148074 3.409861 10.945867 48 H 9.436974 5.892746 11.026519 3.411013 8.802444 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810464 6.134055 8.076501 7.512416 8.386174 33 H 5.729687 4.906672 6.822957 6.145722 7.004400 34 H 7.021944 6.424101 8.241393 7.736804 8.559380 35 H 6.186994 4.660444 7.124843 5.841034 6.979160 36 H 7.660834 6.340018 8.715114 7.573984 8.679963 37 H 6.510600 5.574540 7.607219 6.818825 7.744381 38 H 6.873965 5.161419 7.720601 6.237135 7.446316 39 H 8.703664 6.880741 9.574885 7.945428 9.240762 40 H 11.149277 10.189546 12.374629 11.513528 12.544613 41 H 11.132870 9.363537 12.047636 10.425987 11.729002 42 H 9.277056 8.527461 10.405545 9.740959 10.619031 43 H 2.927946 4.311000 4.259805 5.312144 5.292809 44 H 9.750260 8.194393 10.476542 9.039841 10.153640 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319095 3.301869 0.000000 34 H 9.922217 2.578394 1.778530 0.000000 35 H 8.218483 3.061680 4.287964 4.726962 0.000000 36 H 9.954889 2.501476 4.742700 4.520647 1.775697 37 H 9.050345 2.484127 4.905691 4.855738 1.774316 38 H 8.611307 4.033206 2.565762 3.473827 3.486037 39 H 10.380500 4.308750 4.507656 4.621857 3.489789 40 H 13.894225 4.521063 6.126064 4.663041 6.454503 41 H 12.859149 5.806972 6.570261 6.160505 5.525901 42 H 11.901970 4.726186 3.641567 2.544433 6.711325 43 H 6.626885 5.172551 4.590405 5.260758 5.933783 44 H 11.144774 6.857489 4.779713 5.184144 7.047419 45 H 4.583159 6.842910 5.942482 7.045513 6.646657 46 H 4.597876 5.562346 4.407675 5.911461 3.817335 47 H 2.673531 8.957457 7.718399 9.087675 8.140890 48 H 2.673378 8.041156 6.631821 8.262708 6.066198 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982525 4.821384 0.000000 39 H 3.131065 4.670170 2.395803 0.000000 40 H 4.963745 6.182568 6.006874 4.954178 0.000000 41 H 4.503588 6.272925 4.732643 2.501318 4.303077 42 H 6.195818 7.015687 4.497003 5.225866 4.232068 43 H 6.849293 5.675177 6.556692 8.260958 9.374977 44 H 7.091298 8.242628 3.648790 4.462456 6.722099 45 H 7.969800 6.712221 7.409288 9.222966 11.206593 46 H 5.513284 4.975253 4.239767 5.852970 9.414968 47 H 9.700040 8.515765 8.756409 10.637380 13.289657 48 H 7.821511 7.238605 6.321479 7.909396 11.838687 41 42 43 44 45 41 H 0.000000 42 H 5.990870 0.000000 43 H 10.432569 7.585255 0.000000 44 H 5.411272 4.166685 9.274861 0.000000 45 H 11.589532 9.336297 2.281892 10.236940 0.000000 46 H 8.334118 7.931569 4.777176 7.398022 4.298750 47 H 13.104862 11.244203 4.716770 11.428403 2.459645 48 H 10.351447 10.131899 6.331942 8.992135 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059124690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516476846 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001446 -0.000001747 -0.000001072 2 9 0.000001020 -0.000001152 0.000001113 3 9 -0.000000526 0.000000947 0.000002571 4 8 -0.000000585 0.000000983 0.000000900 5 7 0.000000290 -0.000000053 0.000001720 6 7 -0.000000206 -0.000000582 -0.000001261 7 7 -0.000000167 0.000000267 0.000002529 8 7 -0.000000222 -0.000000760 0.000003898 9 7 -0.000000599 0.000001118 -0.000003294 10 6 -0.000000221 0.000000414 0.000000263 11 6 0.000000400 -0.000000716 -0.000000553 12 6 0.000000226 -0.000000964 0.000001018 13 6 -0.000000002 0.000000225 0.000001622 14 6 -0.000000424 0.000000885 -0.000001063 15 6 0.000000271 -0.000000303 -0.000001751 16 6 0.000000433 -0.000000217 0.000001005 17 6 -0.000000842 0.000001163 0.000001274 18 6 0.000001194 -0.000000346 -0.000001499 19 6 -0.000000303 -0.000000136 0.000001430 20 6 -0.000000866 0.000001328 0.000001904 21 6 0.000000337 -0.000000544 0.000003497 22 6 0.000000965 -0.000001481 -0.000002123 23 6 -0.000000608 0.000000521 0.000002410 24 6 -0.000000079 -0.000000412 -0.000002267 25 6 0.000000781 -0.000000149 0.000003582 26 6 0.000000209 -0.000000741 -0.000002765 27 6 -0.000000279 0.000000309 -0.000001282 28 6 0.000000576 -0.000000177 -0.000003503 29 6 -0.000000493 0.000000999 -0.000002207 30 6 -0.000000209 0.000000293 -0.000002446 31 6 -0.000000857 0.000000887 -0.000002951 32 1 0.000000398 -0.000000756 -0.000000560 33 1 0.000000558 -0.000000846 0.000000748 34 1 0.000000978 -0.000001176 0.000001215 35 1 -0.000000762 0.000000988 -0.000001285 36 1 -0.000000627 0.000000795 -0.000000929 37 1 -0.000000192 0.000000276 -0.000002067 38 1 -0.000000570 0.000000692 0.000001196 39 1 -0.000001195 0.000001609 0.000001210 40 1 0.000000488 -0.000000621 0.000001899 41 1 -0.000001351 0.000001970 0.000002274 42 1 0.000000990 -0.000001648 0.000003162 43 1 0.000001395 -0.000002126 -0.000002108 44 1 -0.000000617 0.000000704 0.000004176 45 1 0.000001072 -0.000001400 -0.000002935 46 1 -0.000000679 0.000000903 -0.000001410 47 1 0.000000496 -0.000000749 -0.000003494 48 1 -0.000001045 0.000001526 -0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004176 RMS 0.000001431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000136 Search for a local minimum. Step number 180 out of a maximum of 270 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 180 DE= -1.73D-11 DEPred=-3.86D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.78691566D-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: 0.41714 0.58286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004412 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 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D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.222778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626969 2 9 0 -3.562399 -1.014993 1.752423 3 9 0 -6.953965 -0.905607 -1.479316 4 8 0 -0.769887 0.274417 -1.204640 5 7 0 -2.137341 1.986084 0.763341 6 7 0 1.555955 -1.068999 0.257763 7 7 0 -1.854315 2.696416 -0.350223 8 7 0 -3.725089 3.486005 0.631372 9 7 0 8.612471 0.930580 -1.744885 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583192 0.304558 12 6 0 -1.380405 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801755 0.468435 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972010 0.160033 20 6 0 -4.752577 -0.369366 -2.133831 21 6 0 -3.259339 2.458867 1.324977 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660630 -0.748164 -1.155021 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835238 3.584359 -0.383860 26 6 0 5.139125 -0.645846 1.221780 27 6 0 3.981906 -0.108048 -0.832018 28 6 0 6.341861 -0.258892 0.652611 29 6 0 5.179294 0.280068 -1.412967 30 6 0 6.366928 0.207645 -0.670667 31 6 0 7.604542 0.605920 -1.262782 32 1 0 -1.531696 -2.009326 1.068488 33 1 0 -0.329676 1.063313 1.196394 34 1 0 -1.763210 0.383646 2.000262 35 1 0 -0.133373 -2.135623 -1.652290 36 1 0 -1.793943 -2.674866 -1.328521 37 1 0 -0.424955 -3.511920 -0.571096 38 1 0 -0.984558 1.224244 -1.279154 39 1 0 -2.686339 0.080431 -2.518309 40 1 0 -5.988809 -1.266207 0.920317 41 1 0 -5.089217 -0.205171 -3.151710 42 1 0 -3.685187 2.035970 2.223797 43 1 0 3.094480 -1.210520 3.240057 44 1 0 -2.900063 4.327747 -1.166278 45 1 0 5.136997 -1.019466 2.240742 46 1 0 3.056237 -0.054326 -1.394941 47 1 0 7.263712 -0.320154 1.221969 48 1 0 5.202747 0.640950 -2.436283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819708 7 N 5.870440 4.594913 6.344750 2.787847 1.350815 8 N 7.094318 4.641358 5.845247 4.734813 2.188177 9 N 9.345412 12.815767 15.676609 9.420778 11.088902 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112570 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637176 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883535 3.513155 5.730097 4.167512 1.340834 22 C 1.712618 6.012918 10.143154 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601704 25 C 7.016884 5.123134 6.190617 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453744 7.751399 27 C 4.966721 8.026109 10.984006 4.781701 6.661512 28 C 6.077430 9.993781 13.481186 7.369583 8.772061 29 C 6.285473 9.386910 12.191235 5.952830 7.821762 30 C 6.759673 10.293578 13.391768 7.157074 8.805784 31 C 8.184272 11.679871 14.638365 8.381189 10.045612 32 H 2.797565 2.362249 6.091839 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380719 3.357084 2.058581 35 H 4.400365 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921076 5.457000 3.124469 5.120378 37 H 3.893421 4.634322 7.088421 3.854440 5.911095 38 H 5.145708 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779751 3.089603 5.748986 4.832828 2.128672 43 H 2.449533 6.823879 11.105706 6.074018 6.612439 44 H 7.958821 6.123918 6.627225 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959602 8.008249 46 H 4.892907 7.391558 10.046689 3.844933 5.982868 47 H 6.781244 10.861347 14.483855 8.413124 9.690659 48 H 7.109330 9.854704 12.292000 6.109308 8.119352 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705927 12.821551 0.000000 10 C 3.190634 2.945205 4.382877 10.306590 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570205 2.419505 3.596732 10.381873 1.549781 13 C 4.631070 3.311404 4.125344 11.732348 1.531776 14 C 3.005329 5.364983 6.865022 10.069394 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151339 4.295951 12.857701 2.570216 17 C 5.440478 3.593330 4.419226 12.084298 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041405 4.743091 14.145604 3.860762 20 C 6.782831 4.580415 4.854479 13.433751 3.839953 21 C 6.063979 2.199277 1.324018 12.357167 3.507061 22 C 2.314894 6.420807 7.942125 7.768188 4.752869 23 C 7.360571 5.196236 4.986553 14.383586 4.326882 24 C 2.448881 6.707899 8.676398 5.391770 5.483911 25 C 6.430241 1.323550 1.353589 11.829834 4.039281 26 C 3.734634 7.908863 9.797707 4.832220 6.781079 27 C 2.827771 6.492967 8.628818 4.832619 5.528862 28 C 4.870018 8.770224 10.740958 3.509772 7.875784 29 C 4.211877 7.512645 9.682221 3.509991 6.822329 30 C 5.063325 8.595668 10.690732 2.592111 7.896366 31 C 6.457771 9.730001 11.842434 1.163507 9.212528 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997231 2.717273 4.209217 9.414390 2.165401 34 H 4.020365 3.298785 3.917583 11.044456 2.202766 35 H 2.764022 5.292034 7.051116 9.268224 2.818814 36 H 4.039421 5.459980 6.747358 11.021164 2.763028 37 H 3.252519 6.374582 7.829928 10.138475 3.497047 38 H 3.751705 1.945939 4.034375 9.612810 1.929712 39 H 5.198541 3.498034 4.753675 11.357115 2.708862 40 H 7.576367 5.866062 5.271758 15.004218 4.724331 41 H 7.518579 5.170312 5.458694 13.820469 4.711520 42 H 6.401226 3.227051 2.154068 12.969376 3.907833 43 H 3.358744 7.255676 8.681538 7.738358 5.765998 44 H 7.142049 2.102564 2.149592 12.017237 4.873372 45 H 4.093717 8.330626 10.071043 5.636206 7.081813 46 H 2.451905 5.724644 7.913676 5.653692 4.736425 47 H 5.836861 9.731901 11.644286 3.490803 8.861386 48 H 4.845709 7.640596 9.859568 3.491151 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402283 5.860726 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401646 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521675 24 C 4.924325 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200116 5.759666 6.970132 5.365709 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561702 7.031629 8.235469 6.632372 5.500953 30 C 7.521938 7.961415 9.361826 7.679711 6.298334 31 C 8.895119 9.283996 10.655553 8.982836 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567079 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978520 45 H 6.339612 6.865949 8.569700 6.883046 4.849195 46 H 4.546126 5.144328 6.109915 4.615888 3.708377 47 H 8.285434 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458852 8.474967 6.967875 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091334 6.838650 4.145976 4.710840 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231647 9.085136 25 C 4.601334 4.081841 7.278762 5.196787 4.729750 26 C 9.105950 9.076191 2.508231 10.472749 10.449035 27 C 8.052220 7.459984 2.478453 9.349476 8.834829 28 C 10.292108 10.056604 3.777494 11.648706 11.439538 29 C 9.368408 8.618608 3.758438 10.645423 9.979153 30 C 10.413027 9.855469 4.267171 11.730551 11.230191 31 C 11.752567 11.064294 5.695749 13.053178 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909497 4.161984 4.710931 4.189726 5.156943 35 H 4.552306 3.809456 4.074757 5.574072 4.968761 36 H 3.364311 2.985234 5.339777 4.150926 3.836323 37 H 4.554218 4.615819 4.323928 5.523073 5.571903 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591606 7.107783 3.979091 5.090569 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482122 4.606842 7.994551 5.956907 5.141093 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273102 6.486970 2.665758 8.524214 7.850019 47 H 11.233635 11.093889 4.655401 12.600032 12.476178 48 H 9.695558 8.687901 4.628098 10.914046 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834451 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229559 7.998841 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168597 27 C 7.979806 3.768085 9.669156 1.403586 7.765833 28 C 10.001067 4.411828 12.147704 2.425106 10.003200 29 C 9.135318 4.951213 10.891637 2.425923 8.729841 30 C 10.085416 5.212707 12.075195 2.799659 9.806341 31 C 11.320504 6.617609 13.334540 4.228263 10.891860 32 H 4.797424 4.233919 4.856193 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628418 3.889822 34 H 2.645932 4.495238 5.140689 5.978555 4.132535 35 H 6.304373 4.871089 5.720392 4.863594 6.451913 36 H 5.961850 5.803233 4.323604 6.375078 6.415183 37 H 6.875982 4.698004 5.949084 5.370867 7.496779 38 H 3.671569 5.579666 5.076559 5.535319 3.129970 39 H 4.555890 7.206186 3.375134 7.309503 4.105552 40 H 4.635723 8.529858 2.164046 9.964688 5.930756 41 H 5.521439 9.389664 2.146654 9.745894 5.205954 42 H 1.080770 6.920716 4.803144 8.245162 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478671 5.778039 8.577861 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572893 46 H 7.321243 4.028629 8.747728 2.148060 6.997985 47 H 10.884308 5.077075 13.148075 3.409861 10.945899 48 H 9.437096 5.892748 11.026524 3.411013 8.802573 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729717 4.906759 6.823001 6.145811 7.004470 34 H 7.021973 6.424167 8.241431 7.736874 8.559438 35 H 6.186999 4.660411 7.124841 5.841000 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679946 37 H 6.510590 5.574483 7.607198 6.818764 7.744338 38 H 6.873966 5.161463 7.720611 6.237183 7.446347 39 H 8.703657 6.880741 9.574878 7.945428 9.240759 40 H 11.149289 10.189562 12.374643 11.513545 12.544629 41 H 11.132861 9.363530 12.047627 10.425978 11.728992 42 H 9.277104 8.527551 10.405610 9.741061 10.619120 43 H 2.927946 4.311005 4.259807 5.312150 5.292813 44 H 9.750282 8.194480 10.476583 9.039944 10.153718 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319169 3.301866 0.000000 34 H 9.922280 2.578393 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050297 2.484130 4.905697 4.855743 1.774315 38 H 8.611343 4.033207 2.565757 3.473827 3.486037 39 H 10.380497 4.308758 4.507653 4.621860 3.489774 40 H 13.894242 4.521066 6.126064 4.663044 6.454480 41 H 12.859138 5.806979 6.570258 6.160507 5.525875 42 H 11.902069 4.726170 3.641575 2.544434 6.711305 43 H 6.626890 5.172553 4.590395 5.260761 5.933793 44 H 11.144866 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842914 5.942487 7.045524 6.646676 46 H 4.597876 5.562342 4.407782 5.911539 3.817282 47 H 2.673531 8.957459 7.718431 9.087705 8.140894 48 H 2.673378 8.041151 6.631925 8.262789 6.066151 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670170 2.395803 0.000000 40 H 4.963718 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225840 4.232034 43 H 6.849298 5.675187 6.556668 8.260945 9.374990 44 H 7.091291 8.242620 3.648785 4.462439 6.722094 45 H 7.969813 6.712233 7.409274 9.222957 11.206604 46 H 5.513247 4.975177 4.239832 5.852974 9.414985 47 H 9.700040 8.515753 8.756411 10.637371 13.289670 48 H 7.821473 7.238528 6.321544 7.909399 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411255 4.166685 9.274844 0.000000 45 H 11.589525 9.336322 2.281887 10.236934 0.000000 46 H 8.334112 7.931671 4.777180 7.398132 4.298749 47 H 13.104852 11.244259 4.716771 11.428431 2.459644 48 H 10.351438 10.132018 6.331948 8.992269 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056014090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513365367 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001262 -0.000001699 -0.000001328 2 9 0.000000795 -0.000001131 0.000000873 3 9 -0.000000726 0.000000892 0.000002558 4 8 -0.000000527 0.000000785 0.000000605 5 7 0.000000289 -0.000000525 0.000002357 6 7 0.000000168 -0.000000141 -0.000001391 7 7 -0.000000141 0.000000112 0.000002548 8 7 0.000000371 -0.000000528 0.000003926 9 7 -0.000000824 0.000001156 -0.000003231 10 6 -0.000000135 0.000000052 0.000000491 11 6 0.000000131 -0.000000228 -0.000000570 12 6 0.000000439 -0.000000717 0.000001117 13 6 -0.000000304 0.000000235 0.000001178 14 6 -0.000000395 0.000000558 -0.000001230 15 6 0.000000403 -0.000000616 -0.000001107 16 6 0.000000316 -0.000000318 0.000001248 17 6 -0.000000693 0.000001087 0.000001550 18 6 0.000000507 -0.000000704 -0.000001685 19 6 0.000000171 -0.000000135 0.000001830 20 6 -0.000000931 0.000001342 0.000001871 21 6 0.000000597 -0.000000811 0.000003043 22 6 0.000001094 -0.000001534 -0.000001916 23 6 -0.000000507 0.000000677 0.000002165 24 6 0.000000200 -0.000000320 -0.000002123 25 6 -0.000000283 0.000000327 0.000003642 26 6 0.000000553 -0.000000783 -0.000002701 27 6 -0.000000357 0.000000538 -0.000001813 28 6 0.000000312 -0.000000435 -0.000002921 29 6 -0.000000733 0.000000943 -0.000002190 30 6 -0.000000369 0.000000416 -0.000002648 31 6 -0.000000358 0.000000892 -0.000003115 32 1 0.000000511 -0.000000707 -0.000000582 33 1 0.000000575 -0.000000777 0.000000856 34 1 0.000000922 -0.000001291 0.000001078 35 1 -0.000000714 0.000001043 -0.000001293 36 1 -0.000000570 0.000000828 -0.000000876 37 1 -0.000000221 0.000000338 -0.000002028 38 1 -0.000000572 0.000000786 0.000001238 39 1 -0.000001137 0.000001580 0.000001270 40 1 0.000000417 -0.000000631 0.000001906 41 1 -0.000001418 0.000001975 0.000002174 42 1 0.000001040 -0.000001455 0.000002969 43 1 0.000001447 -0.000002081 -0.000002155 44 1 -0.000000526 0.000000695 0.000004116 45 1 0.000001033 -0.000001426 -0.000002957 46 1 -0.000000618 0.000000904 -0.000001380 47 1 0.000000575 -0.000000760 -0.000003467 48 1 -0.000001072 0.000001590 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000035 Search for a local minimum. Step number 181 out of a maximum of 270 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 181 DE= 6.37D-12 DEPred=-5.22D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.83983253D-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: 0.72573 0.27427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 0.00000 -0.00000 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3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.927747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634626 2.626966 2 9 0 -3.562396 -1.014983 1.752428 3 9 0 -6.953971 -0.905602 -1.479302 4 8 0 -0.769888 0.274406 -1.204649 5 7 0 -2.137331 1.986084 0.763331 6 7 0 1.555953 -1.069002 0.257762 7 7 0 -1.854308 2.696410 -0.350238 8 7 0 -3.725071 3.486012 0.631365 9 7 0 8.612464 0.930607 -1.744872 10 6 0 -1.497532 -0.216584 -0.102438 11 6 0 -0.873336 -1.583197 0.304556 12 6 0 -1.380398 0.793582 1.067034 13 6 0 -2.971692 -0.418615 -0.466269 14 6 0 -0.802357 -2.536718 -0.889499 15 6 0 0.488935 -1.406948 0.914054 16 6 0 -3.934269 -0.801750 0.468439 17 6 0 -3.417890 -0.209615 -1.772298 18 6 0 2.655408 -0.964876 1.078217 19 6 0 -5.274558 -0.972002 0.160043 20 6 0 -4.752583 -0.369371 -2.133826 21 6 0 -3.259323 2.458875 1.324971 22 6 0 2.411234 -1.234825 2.402461 23 6 0 -5.660634 -0.748161 -1.155011 24 6 0 3.942449 -0.572231 0.492005 25 6 0 -2.835226 3.584358 -0.383872 26 6 0 5.139123 -0.645858 1.221778 27 6 0 3.981900 -0.108030 -0.832010 28 6 0 6.341859 -0.258898 0.652612 29 6 0 5.179288 0.280092 -1.412956 30 6 0 6.366923 0.207658 -0.670660 31 6 0 7.604536 0.605940 -1.262772 32 1 0 -1.531700 -2.009328 1.068487 33 1 0 -0.329667 1.063309 1.196380 34 1 0 -1.763200 0.383648 2.000255 35 1 0 -0.133375 -2.135636 -1.652289 36 1 0 -1.793947 -2.674873 -1.328521 37 1 0 -0.424963 -3.511930 -0.571092 38 1 0 -0.984557 1.224233 -1.279166 39 1 0 -2.686345 0.080417 -2.518312 40 1 0 -5.988809 -1.266192 0.920330 41 1 0 -5.089225 -0.205180 -3.151705 42 1 0 -3.685168 2.035984 2.223795 43 1 0 3.094479 -1.210536 3.240055 44 1 0 -2.900051 4.327743 -1.166293 45 1 0 5.136998 -1.019494 2.240734 46 1 0 3.056230 -0.054299 -1.394930 47 1 0 7.263711 -0.320169 1.221966 48 1 0 5.202738 0.640989 -2.436267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546396 4.266723 6.301645 0.000000 5 N 4.998379 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058256 4.819699 7 N 5.870449 4.594911 6.344749 2.787847 1.350815 8 N 7.094324 4.641358 5.845253 4.734815 2.188177 9 N 9.345411 12.815757 15.676610 9.420774 11.088877 10 C 3.816029 2.888188 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373022 2.395640 3.814174 12 C 3.593849 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112575 6.391460 2.828921 4.996974 15 C 1.749285 4.155693 7.834306 2.983368 4.293327 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254451 9.944073 4.298832 5.637169 19 C 6.553961 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558644 21 C 5.883539 3.513155 5.730103 4.167514 1.340834 22 C 1.712618 6.012913 10.143152 5.040690 5.809513 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622820 11.078320 5.079523 6.601691 25 C 7.016892 5.123133 6.190619 3.986863 2.087489 26 C 4.703081 8.725496 12.393798 6.453747 7.751392 27 C 4.966721 8.026100 10.984006 4.781695 6.661487 28 C 6.077430 9.993774 13.481186 7.369585 8.772050 29 C 6.285472 9.386900 12.191236 5.952824 7.821735 30 C 6.759673 10.293569 13.391769 7.157072 8.805763 31 C 8.184271 11.679862 14.638366 8.381186 10.045589 32 H 2.797563 2.362250 6.091836 3.311034 4.052558 33 H 3.242727 3.883171 7.410619 2.565366 2.075257 34 H 3.292184 2.292311 6.380720 3.357084 2.058581 35 H 4.400362 4.960458 6.932780 2.532554 5.180698 36 H 4.822494 3.921083 5.457005 3.124465 5.120378 37 H 3.893415 4.634325 7.088423 3.854439 5.911095 38 H 5.145716 4.566169 6.341148 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331554 3.834340 40 H 6.972096 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779754 3.089605 5.748994 4.832830 2.128672 43 H 2.449533 6.823873 11.105704 6.074025 6.612440 44 H 7.958829 6.123917 6.627227 4.579150 3.128667 45 H 4.435731 8.713088 12.650817 6.959608 8.008250 46 H 4.892906 7.391548 10.046689 3.844923 5.982836 47 H 6.781244 10.861341 14.483855 8.413126 9.690652 48 H 7.109329 9.854693 12.292001 6.109299 8.119317 6 7 8 9 10 6 N 0.000000 7 N 5.116432 0.000000 8 N 6.984050 2.255388 0.000000 9 N 7.602850 10.705904 12.821520 0.000000 10 C 3.190631 2.945205 4.382879 10.306583 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570195 2.419505 3.596732 10.381853 1.549781 13 C 4.631069 3.311403 4.125348 11.732344 1.531776 14 C 3.005333 5.364982 6.865025 10.069402 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500759 4.151337 4.295954 12.857695 2.570216 17 C 5.440478 3.593331 4.419233 12.084298 2.544848 18 C 1.375787 5.981893 7.792343 6.859242 4.381871 19 C 6.831899 5.041403 4.743094 14.145600 3.860762 20 C 6.782831 4.580415 4.854487 13.433753 3.839953 21 C 6.063970 2.199276 1.324018 12.357138 3.507063 22 C 2.314894 6.420810 7.942123 7.768187 4.752871 23 C 7.360570 5.196235 4.986559 14.383585 4.326882 24 C 2.448881 6.707889 8.676383 5.391770 5.483907 25 C 6.430234 1.323550 1.353589 11.829807 4.039281 26 C 3.734634 7.908860 9.797698 4.832220 6.781078 27 C 2.827771 6.492943 8.628790 4.832619 5.528854 28 C 4.870018 8.770216 10.740944 3.509772 7.875781 29 C 4.211877 7.512618 9.682189 3.509991 6.822320 30 C 5.063325 8.595649 10.690707 2.592111 7.896360 31 C 6.457772 9.729980 11.842406 1.163507 9.212522 32 H 3.327925 4.925528 5.933020 10.929880 2.141533 33 H 2.997218 2.717274 4.209216 9.414366 2.165401 34 H 4.020355 3.298785 3.917583 11.044435 2.202766 35 H 2.764025 5.292033 7.051120 9.268232 2.818815 36 H 4.039423 5.459978 6.747362 11.021171 2.763027 37 H 3.252525 6.374581 7.829931 10.138490 3.497047 38 H 3.751702 1.945939 4.034376 9.612799 1.929712 39 H 5.198542 3.498035 4.753683 11.357117 2.708862 40 H 7.576365 5.866060 5.271761 15.004213 4.724331 41 H 7.518580 5.170313 5.458703 13.820473 4.711520 42 H 6.401216 3.227051 2.154068 12.969346 3.907835 43 H 3.358744 7.255681 8.681537 7.738356 5.766000 44 H 7.142043 2.102564 2.149592 12.017209 4.873373 45 H 4.093716 8.330632 10.071043 5.636206 7.081814 46 H 2.451907 5.724610 7.913642 5.653692 4.736414 47 H 5.836860 9.731898 11.644276 3.490803 8.861385 48 H 4.845710 7.640560 9.859528 3.491151 7.146733 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829228 4.486599 17 C 3.560168 3.635874 1.395881 3.610506 4.890130 18 C 3.665094 4.402276 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828856 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803387 2.523904 3.401649 5.991370 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183849 6.521674 24 C 4.924325 5.525287 6.981922 5.317984 3.577938 25 C 5.570150 3.465557 4.006146 6.469605 6.135780 26 C 6.153826 6.678330 8.287730 6.582859 4.722097 27 C 5.200117 5.759645 6.970128 5.365720 4.115426 28 C 7.343974 7.804659 9.381878 7.655481 5.970183 29 C 6.561703 7.031606 8.235465 6.632383 5.500953 30 C 7.521939 7.961398 9.361823 7.679718 6.298334 31 C 8.895120 9.283977 10.655549 8.982844 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745129 1.088800 2.861437 4.219294 3.075415 35 H 2.163787 4.186896 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744756 3.881856 2.131041 3.612733 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479276 41 H 5.623023 5.705321 3.426524 5.378744 7.006462 42 H 4.968737 2.862451 3.710869 6.238013 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798237 7.183159 6.978521 45 H 6.339610 6.865949 8.569701 6.883042 4.849194 46 H 4.546127 5.144301 6.109909 4.615903 3.708378 47 H 8.285434 8.716941 10.374165 8.627446 6.868295 48 H 7.026934 7.458825 8.474961 6.967889 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438150 4.091339 6.838640 4.145979 4.710847 22 C 6.647812 7.242813 1.373359 8.010550 8.523331 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880097 7.709290 1.467750 9.231644 9.085138 25 C 4.601334 4.081845 7.278757 5.196787 4.729754 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052214 7.459983 2.478453 9.349473 8.834830 28 C 10.292105 10.056605 3.777494 11.648703 11.439540 29 C 9.368402 8.618607 3.758438 10.645419 9.979154 30 C 10.413021 9.855470 4.267171 11.730548 11.230193 31 C 11.752562 11.064294 5.695749 13.053175 12.426116 32 H 2.755112 3.855741 4.315420 3.988773 4.828908 33 H 4.123287 4.468837 3.610841 5.446873 5.718831 34 H 2.909497 4.161984 4.710921 4.189726 5.156944 35 H 4.552311 3.809461 4.074758 5.574079 4.968767 36 H 3.364318 2.985234 5.339779 4.150933 3.836324 37 H 4.554221 4.615819 4.323932 5.523076 5.571903 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346051 4.591613 7.107771 3.979097 5.090576 43 H 7.566522 8.278675 2.219612 8.920995 9.547907 44 H 5.482122 4.606845 7.994547 5.956907 5.141097 45 H 9.245341 9.484009 2.740933 10.617534 10.833431 46 H 7.273095 6.486968 2.665758 8.524210 7.850019 47 H 11.233632 11.093891 4.655401 12.600030 12.476180 48 H 9.695551 8.687900 4.628098 10.914041 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711867 8.834449 0.000000 24 C 7.857923 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229561 7.998830 0.000000 26 C 8.954547 3.030227 11.058678 1.403573 9.168593 27 C 7.979779 3.768084 9.669155 1.403586 7.765808 28 C 10.001052 4.411828 12.147704 2.425106 10.003190 29 C 9.135288 4.951212 10.891636 2.425923 8.729812 30 C 10.085392 5.212707 12.075194 2.799659 9.806319 31 C 11.320477 6.617609 13.334539 4.228263 10.891835 32 H 4.797426 4.233918 4.856190 5.688927 5.924344 33 H 3.247618 3.774730 6.101612 4.628403 3.889822 34 H 2.645932 4.495233 5.140690 5.978541 4.132535 35 H 6.304376 4.871087 5.720399 4.863597 6.451915 36 H 5.961854 5.803232 4.323609 6.375081 6.415184 37 H 6.875984 4.698003 5.949086 5.370875 7.496781 38 H 3.671571 5.579672 5.076559 5.535316 3.129971 39 H 4.555896 7.206190 3.375134 7.309505 4.105557 40 H 4.635726 8.529854 2.164046 9.964684 5.930756 41 H 5.521446 9.389665 2.146654 9.745896 5.205959 42 H 1.080770 6.920710 4.803152 8.245145 3.149570 43 H 7.583067 1.081193 9.807262 2.945890 8.443059 44 H 3.134987 8.478675 5.778041 8.577850 1.081206 45 H 9.134323 2.739035 11.322259 2.164496 9.572897 46 H 7.321210 4.028628 8.747727 2.148060 6.997951 47 H 10.884297 5.077076 13.148075 3.409861 10.945893 48 H 9.437059 5.892747 11.026523 3.411013 8.802534 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729709 4.906732 6.822989 6.145783 7.004449 34 H 7.021964 6.424146 8.241419 7.736851 8.559419 35 H 6.186998 4.660422 7.124842 5.841011 6.979148 36 H 7.660835 6.340001 8.715111 7.573965 8.679952 37 H 6.510592 5.574500 7.607203 6.818782 7.744350 38 H 6.873967 5.161451 7.720610 6.237169 7.446339 39 H 8.703660 6.880742 9.574881 7.945429 9.240761 40 H 11.149285 10.189557 12.374639 11.513540 12.544624 41 H 11.132864 9.363533 12.047630 10.425982 11.728996 42 H 9.277091 8.527524 10.405593 9.741031 10.619095 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750278 8.194455 10.476574 9.039914 10.153697 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319147 3.301868 0.000000 34 H 9.922260 2.578395 1.778530 0.000000 35 H 8.218469 3.061681 4.287971 4.726965 0.000000 36 H 9.954875 2.501474 4.742704 4.520647 1.775697 37 H 9.050311 2.484129 4.905695 4.855742 1.774315 38 H 8.611334 4.033207 2.565757 3.473827 3.486037 39 H 10.380500 4.308755 4.507654 4.621860 3.489776 40 H 13.894238 4.521064 6.126064 4.663044 6.454487 41 H 12.859143 5.806975 6.570259 6.160508 5.525881 42 H 11.902041 4.726173 3.641574 2.544434 6.711309 43 H 6.626889 5.172553 4.590398 5.260757 5.933792 44 H 11.144841 6.857485 4.779711 5.184143 7.047408 45 H 4.583158 6.842913 5.942488 7.045521 6.646671 46 H 4.597876 5.562343 4.407748 5.911513 3.817300 47 H 2.673531 8.957458 7.718423 9.087696 8.140893 48 H 2.673378 8.041153 6.631892 8.262763 6.066166 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131070 4.670168 2.395804 0.000000 40 H 4.963726 6.182561 6.006874 4.954179 0.000000 41 H 4.503581 6.272918 4.732645 2.501317 4.303077 42 H 6.195792 7.015673 4.496996 5.225846 4.232039 43 H 6.849297 5.675185 6.556675 8.260948 9.374984 44 H 7.091291 8.242621 3.648785 4.462444 6.722093 45 H 7.969809 6.712228 7.409281 9.222961 11.206600 46 H 5.513260 4.975201 4.239812 5.852974 9.414980 47 H 9.700040 8.515756 8.756413 10.637375 13.289666 48 H 7.821486 7.238552 6.321525 7.909399 11.838699 41 42 43 44 45 41 H 0.000000 42 H 5.990843 0.000000 43 H 10.432562 7.585267 0.000000 44 H 5.411260 4.166685 9.274849 0.000000 45 H 11.589527 9.336318 2.281890 10.236940 0.000000 46 H 8.334115 7.931639 4.777178 7.398099 4.298749 47 H 13.104856 11.244245 4.716771 11.428426 2.459645 48 H 10.351442 10.131982 6.331946 8.992229 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058169085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515520488 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2445 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2809 2622. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001225 -0.000001696 -0.000001290 2 9 0.000000861 -0.000001178 0.000001103 3 9 -0.000000575 0.000000907 0.000002595 4 8 -0.000000507 0.000000778 0.000000623 5 7 0.000000348 -0.000000392 0.000002134 6 7 0.000000055 -0.000000225 -0.000001363 7 7 -0.000000191 0.000000240 0.000002603 8 7 0.000000122 -0.000000492 0.000004014 9 7 -0.000000747 0.000001145 -0.000003273 10 6 -0.000000066 0.000000110 0.000000528 11 6 0.000000181 -0.000000304 -0.000000624 12 6 0.000000475 -0.000000765 0.000001170 13 6 -0.000000124 0.000000271 0.000001143 14 6 -0.000000377 0.000000608 -0.000001211 15 6 0.000000428 -0.000000554 -0.000001196 16 6 0.000000183 -0.000000314 0.000001155 17 6 -0.000000806 0.000001111 0.000001392 18 6 0.000000619 -0.000000635 -0.000001817 19 6 -0.000000007 -0.000000148 0.000001691 20 6 -0.000000953 0.000001320 0.000001968 21 6 0.000000534 -0.000000893 0.000003179 22 6 0.000001049 -0.000001546 -0.000001843 23 6 -0.000000540 0.000000662 0.000002157 24 6 0.000000206 -0.000000310 -0.000002144 25 6 0.000000087 0.000000118 0.000003514 26 6 0.000000497 -0.000000758 -0.000002714 27 6 -0.000000342 0.000000504 -0.000001765 28 6 0.000000364 -0.000000328 -0.000003156 29 6 -0.000000523 0.000000921 -0.000002090 30 6 -0.000000244 0.000000446 -0.000002708 31 6 -0.000000735 0.000000799 -0.000002930 32 1 0.000000488 -0.000000713 -0.000000558 33 1 0.000000535 -0.000000796 0.000000842 34 1 0.000000923 -0.000001282 0.000001087 35 1 -0.000000736 0.000001029 -0.000001274 36 1 -0.000000571 0.000000825 -0.000000876 37 1 -0.000000227 0.000000350 -0.000002037 38 1 -0.000000584 0.000000790 0.000001240 39 1 -0.000001144 0.000001589 0.000001289 40 1 0.000000450 -0.000000636 0.000001912 41 1 -0.000001400 0.000001980 0.000002197 42 1 0.000001004 -0.000001474 0.000002998 43 1 0.000001479 -0.000002082 -0.000002117 44 1 -0.000000566 0.000000741 0.000004105 45 1 0.000001035 -0.000001417 -0.000002920 46 1 -0.000000631 0.000000892 -0.000001395 47 1 0.000000545 -0.000000759 -0.000003444 48 1 -0.000001098 0.000001558 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004105 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000034 Search for a local minimum. Step number 182 out of a maximum of 270 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 182 DE= -1.55D-11 DEPred=-5.93D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.63395473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004100 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 -0.00001 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00001 -0.00001 1.06779 D12 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13576 D13 1.94646 -0.00000 0.00000 -0.00002 -0.00002 1.94644 D14 -2.25697 -0.00000 0.00000 -0.00002 -0.00002 -2.25699 D15 -0.18899 -0.00000 0.00000 -0.00002 -0.00002 -0.18901 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D19 0.15651 0.00000 0.00000 0.00001 0.00001 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22205 -0.00000 0.00000 -0.00001 -0.00001 1.22203 D32 -3.01102 -0.00000 0.00000 -0.00001 -0.00001 -3.01104 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84855 -0.00000 0.00000 -0.00001 -0.00001 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16989 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95570 -0.00000 0.00000 -0.00001 -0.00001 -2.95572 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00001 -0.00001 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 -0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02941 D63 1.87958 -0.00000 0.00000 -0.00003 -0.00003 1.87955 D64 -1.25059 -0.00000 0.00000 -0.00003 -0.00003 -1.25062 D65 -2.23746 -0.00000 0.00000 -0.00003 -0.00003 -2.23749 D66 0.91556 -0.00000 0.00000 -0.00003 -0.00003 0.91553 D67 -0.15483 -0.00000 0.00000 -0.00003 -0.00003 -0.15486 D68 2.99818 -0.00000 0.00000 -0.00003 -0.00003 2.99816 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00003 -0.00003 0.18917 D92 -2.95031 -0.00000 0.00000 -0.00003 -0.00003 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.078433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634577 2.626974 2 9 0 -3.562404 -1.015006 1.752416 3 9 0 -6.953954 -0.905622 -1.479341 4 8 0 -0.769884 0.274443 -1.204621 5 7 0 -2.137363 1.986086 0.763363 6 7 0 1.555962 -1.068994 0.257763 7 7 0 -1.854333 2.696429 -0.350193 8 7 0 -3.725131 3.485984 0.631384 9 7 0 8.612489 0.930523 -1.744906 10 6 0 -1.497534 -0.216566 -0.102423 11 6 0 -0.873329 -1.583179 0.304560 12 6 0 -1.380419 0.793589 1.067061 13 6 0 -2.971689 -0.418606 -0.466269 14 6 0 -0.802345 -2.536689 -0.889504 15 6 0 0.488941 -1.406925 0.914057 16 6 0 -3.934270 -0.801763 0.468426 17 6 0 -3.417878 -0.209594 -1.772299 18 6 0 2.655416 -0.964858 1.078217 19 6 0 -5.274554 -0.972025 0.160016 20 6 0 -4.752566 -0.369359 -2.133839 21 6 0 -3.259375 2.458848 1.324988 22 6 0 2.411238 -1.234784 2.402465 23 6 0 -5.660622 -0.748172 -1.155037 24 6 0 3.942460 -0.572231 0.492000 25 6 0 -2.835267 3.584358 -0.383835 26 6 0 5.139129 -0.645825 1.221784 27 6 0 3.981920 -0.108083 -0.832032 28 6 0 6.341868 -0.258885 0.652610 29 6 0 5.179310 0.280019 -1.412987 30 6 0 6.366941 0.207617 -0.670680 31 6 0 7.604557 0.605876 -1.262800 32 1 0 -1.531690 -2.009321 1.068488 33 1 0 -0.329693 1.063326 1.196416 34 1 0 -1.763223 0.383643 2.000276 35 1 0 -0.133371 -2.135594 -1.652294 36 1 0 -1.793935 -2.674850 -1.328523 37 1 0 -0.424940 -3.511899 -0.571107 38 1 0 -0.984561 1.224269 -1.279131 39 1 0 -2.686330 0.080456 -2.518304 40 1 0 -5.988808 -1.266233 0.920294 41 1 0 -5.089202 -0.205159 -3.151720 42 1 0 -3.685228 2.035938 2.223799 43 1 0 3.094481 -1.210486 3.240061 44 1 0 -2.900093 4.327751 -1.166248 45 1 0 5.136998 -1.019417 2.240756 46 1 0 3.056253 -0.054376 -1.394961 47 1 0 7.263716 -0.320131 1.221974 48 1 0 5.202767 0.640874 -2.436312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546374 4.266721 6.301646 0.000000 5 N 4.998356 3.466341 6.049070 2.944941 0.000000 6 N 2.562184 5.332407 8.686938 3.058259 4.819729 7 N 5.870420 4.594913 6.344752 2.787847 1.350814 8 N 7.094304 4.641347 5.845225 4.734806 2.188177 9 N 9.345413 12.815785 15.676610 9.420789 11.088956 10 C 3.816015 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593827 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826771 14 C 3.952709 4.112564 6.391446 2.828925 4.996972 15 C 1.749286 4.155700 7.834306 2.983360 4.293332 16 C 5.234480 1.353656 3.594868 3.737732 3.329859 17 C 6.232846 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254466 9.944074 4.298826 5.637192 19 C 6.553966 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558639 21 C 5.883522 3.513144 5.730082 4.167507 1.340835 22 C 1.712617 6.012924 10.143154 5.040672 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622839 11.078320 5.079524 6.601732 25 C 7.016866 5.123129 6.190608 3.986858 2.087489 26 C 4.703081 8.725511 12.393798 6.453741 7.751415 27 C 4.966722 8.026126 10.984007 4.781714 6.661565 28 C 6.077431 9.993793 13.481186 7.369584 8.772087 29 C 6.285474 9.386928 12.191236 5.952844 7.821820 30 C 6.759674 10.293594 13.391769 7.157082 8.805828 31 C 8.184273 11.679889 14.638366 8.381199 10.045662 32 H 2.797567 2.362248 6.091842 3.311034 4.052556 33 H 3.242698 3.883171 7.410619 2.565362 2.075257 34 H 3.292169 2.292314 6.380723 3.357084 2.058581 35 H 4.400375 4.960446 6.932755 2.532555 5.180697 36 H 4.822503 3.921064 5.456987 3.124478 5.120376 37 H 3.893437 4.634319 7.088413 3.854441 5.911095 38 H 5.145691 4.566169 6.341149 0.976631 2.465988 39 H 6.426529 4.495174 4.501600 2.331557 3.834335 40 H 6.972104 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199760 2.600922 4.762113 5.370547 42 H 5.779742 3.089587 5.748965 4.832821 2.128672 43 H 2.449532 6.823885 11.105707 6.074004 6.612435 44 H 7.958802 6.123913 6.627217 4.579145 3.128667 45 H 4.435732 8.713099 12.650818 6.959595 8.008250 46 H 4.892907 7.391577 10.046690 3.844955 5.982934 47 H 6.781245 10.861357 14.483854 8.413121 9.690678 48 H 7.109331 9.854724 12.292001 6.109328 8.119422 6 7 8 9 10 6 N 0.000000 7 N 5.116457 0.000000 8 N 6.984079 2.255388 0.000000 9 N 7.602850 10.705980 12.821622 0.000000 10 C 3.190643 2.945206 4.382869 10.306605 0.000000 11 C 2.483552 4.439157 5.825461 10.024956 1.556566 12 C 3.570226 2.419505 3.596731 10.381913 1.549781 13 C 4.631074 3.311404 4.125328 11.732358 1.531776 14 C 3.005322 5.364984 6.865010 10.069378 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500766 4.151339 4.295936 12.857714 2.570215 17 C 5.440478 3.593331 4.419207 12.084301 2.544848 18 C 1.375787 5.981907 7.792370 6.859242 4.381877 19 C 6.831904 5.041407 4.743073 14.145614 3.860761 20 C 6.782830 4.580416 4.854457 13.433751 3.839953 21 C 6.064001 2.199277 1.324018 12.357232 3.507054 22 C 2.314893 6.420799 7.942128 7.768189 4.752865 23 C 7.360571 5.196238 4.986532 14.383589 4.326881 24 C 2.448881 6.707923 8.676432 5.391770 5.483919 25 C 6.430259 1.323549 1.353590 11.829898 4.039276 26 C 3.734635 7.908874 9.797730 4.832220 6.781083 27 C 2.827769 6.493019 8.628877 4.832619 5.528879 28 C 4.870019 8.770245 10.740994 3.509771 7.875791 29 C 4.211875 7.512703 9.682289 3.509992 6.822347 30 C 5.063325 8.595710 10.690789 2.592111 7.896379 31 C 6.457771 9.730049 11.842499 1.163507 9.212542 32 H 3.327924 4.925528 5.933010 10.929877 2.141534 33 H 2.997257 2.717269 4.209220 9.414437 2.165401 34 H 4.020385 3.298785 3.917584 11.044495 2.202768 35 H 2.764018 5.292033 7.051103 9.268210 2.818812 36 H 4.039416 5.459983 6.747342 11.021150 2.763029 37 H 3.252504 6.374583 7.829918 10.138443 3.497048 38 H 3.751714 1.945940 4.034370 9.612836 1.929712 39 H 5.198541 3.498034 4.753658 11.357115 2.708863 40 H 7.576371 5.866064 5.271742 15.004229 4.724330 41 H 7.518576 5.170313 5.458672 13.820464 4.711520 42 H 6.401247 3.227051 2.154068 12.969441 3.907824 43 H 3.358744 7.255664 8.681539 7.738361 5.765993 44 H 7.142065 2.102564 2.149591 12.017302 4.873368 45 H 4.093720 8.330620 10.071050 5.636205 7.081813 46 H 2.451902 5.724712 7.913747 5.653693 4.736448 47 H 5.836862 9.731914 11.644314 3.490802 8.861391 48 H 4.845707 7.640671 9.859653 3.491152 7.146766 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061283 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829216 4.486603 17 C 3.560169 3.635873 1.395881 3.610500 4.890127 18 C 3.665094 4.402298 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852867 5.828859 20 C 4.740003 4.792660 2.440234 4.674391 6.151392 21 C 4.803381 2.523903 3.401633 5.991357 5.400272 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183836 6.521674 24 C 4.924325 5.525324 6.981929 5.317972 3.577938 25 C 5.570146 3.465556 4.006136 6.469597 6.135780 26 C 6.153828 6.678350 8.287733 6.582858 4.722099 27 C 5.200115 5.759709 6.970142 5.365689 4.115424 28 C 7.343975 7.804690 9.381884 7.655474 5.970184 29 C 6.561701 7.031674 8.235480 6.632351 5.500951 30 C 7.521938 7.961450 9.361834 7.679698 6.298334 31 C 8.895119 9.284034 10.655562 8.982821 7.708570 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617637 34 H 2.745133 1.088800 2.861439 4.219295 3.075427 35 H 2.163787 4.186899 3.522889 1.090986 2.739413 36 H 2.169382 4.235550 2.687233 1.093196 3.442140 37 H 2.165134 4.704653 4.008165 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785475 3.728869 39 H 3.744758 3.881855 2.131042 3.612733 4.906705 40 H 5.162141 5.049916 3.426957 5.638158 6.479280 41 H 5.623023 5.705320 3.426524 5.378735 7.006459 42 H 4.968728 2.862450 3.710847 6.237995 5.567083 43 H 4.949705 5.363112 7.152787 5.830726 3.498245 44 H 6.419513 4.448301 4.798229 7.183152 6.978520 45 H 6.339615 6.865951 8.569700 6.883055 4.849198 46 H 4.546122 5.144381 6.109928 4.615858 3.708375 47 H 8.285436 8.716963 10.374169 8.627445 6.868297 48 H 7.026929 7.458906 8.474980 6.967847 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438133 4.091319 6.838670 4.145961 4.710824 22 C 6.647817 7.242807 1.373359 8.010557 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880109 7.709288 1.467749 9.231652 9.085135 25 C 4.601327 4.081830 7.278775 5.196780 4.729739 26 C 9.105956 9.076189 2.508231 10.472753 10.449033 27 C 8.052232 7.459987 2.478453 9.349485 8.834830 28 C 10.292116 10.056602 3.777494 11.648712 11.439536 29 C 9.368420 8.618611 3.758438 10.645432 9.979153 30 C 10.413037 9.855471 4.267171 11.730559 11.230190 31 C 11.752579 11.064296 5.695749 13.053187 12.426113 32 H 2.755115 3.855747 4.315421 3.988777 4.828915 33 H 4.123287 4.468834 3.610869 5.446873 5.718828 34 H 2.909500 4.161986 4.710947 4.189730 5.156946 35 H 4.552295 3.809444 4.074757 5.574058 4.968746 36 H 3.364300 2.985232 5.339776 4.150912 3.836316 37 H 4.554214 4.615816 4.323920 5.523067 5.571898 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346027 4.591589 7.107805 3.979070 5.090548 43 H 7.566528 8.278668 2.219612 8.921002 9.547903 44 H 5.482116 4.606832 7.994562 5.956901 5.141083 45 H 9.245346 9.484004 2.740934 10.617540 10.833427 46 H 7.273116 6.486975 2.665757 8.524224 7.850020 47 H 11.233641 11.093887 4.655401 12.600037 12.476175 48 H 9.695573 8.687906 4.628097 10.914056 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852716 0.000000 23 C 4.711846 8.834451 0.000000 24 C 7.857972 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229551 7.998869 0.000000 26 C 8.954581 3.030227 11.058679 1.403573 9.168613 27 C 7.979863 3.768086 9.669160 1.403586 7.765889 28 C 10.001101 4.411828 12.147706 2.425106 10.003227 29 C 9.135382 4.951215 10.891641 2.425923 8.729906 30 C 10.085469 5.212709 12.075197 2.799660 9.806390 31 C 11.320564 6.617611 13.334543 4.228264 10.891918 32 H 4.797418 4.233920 4.856196 5.688926 5.924339 33 H 3.247622 3.774727 6.101611 4.628449 3.889820 34 H 2.645932 4.495240 5.140693 5.978580 4.132535 35 H 6.304363 4.871094 5.720376 4.863589 6.451905 36 H 5.961836 5.803235 4.323592 6.375072 6.415177 37 H 6.875974 4.698009 5.949078 5.370850 7.496774 38 H 3.671566 5.579655 5.076560 5.535328 3.129966 39 H 4.555878 7.206180 3.375134 7.309500 4.105541 40 H 4.635710 8.529864 2.164046 9.964696 5.930750 41 H 5.521423 9.389659 2.146654 9.745889 5.205943 42 H 1.080771 6.920725 4.803122 8.245198 3.149571 43 H 7.583073 1.081193 9.807265 2.945891 8.443048 44 H 3.134987 8.478665 5.778031 8.577887 1.081206 45 H 9.134333 2.739034 11.322261 2.164496 9.572891 46 H 7.321310 4.028630 8.747733 2.148060 6.998055 47 H 10.884336 5.077076 13.148076 3.409862 10.945918 48 H 9.437173 5.892749 11.026528 3.411013 8.802656 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729734 4.906812 6.823027 6.145866 7.004512 34 H 7.021989 6.424207 8.241453 7.736916 8.559472 35 H 6.187002 4.660391 7.124839 5.840979 6.979130 36 H 7.660835 6.339976 8.715106 7.573938 8.679935 37 H 6.510584 5.574447 7.607185 6.818725 7.744311 38 H 6.873967 5.161491 7.720618 6.237214 7.446367 39 H 8.703652 6.880742 9.574874 7.945429 9.240757 40 H 11.149295 10.189571 12.374650 11.513555 12.544638 41 H 11.132856 9.363526 12.047621 10.425974 11.728987 42 H 9.277131 8.527607 10.405647 9.741124 10.619174 43 H 2.927946 4.311007 4.259809 5.312153 5.292817 44 H 9.750295 8.194536 10.476609 9.040010 10.153769 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319214 3.301866 0.000000 34 H 9.922316 2.578393 1.778530 0.000000 35 H 8.218448 3.061681 4.287980 4.726969 0.000000 36 H 9.954855 2.501472 4.742708 4.520644 1.775697 37 H 9.050267 2.484132 4.905700 4.855745 1.774315 38 H 8.611366 4.033208 2.565753 3.473827 3.486037 39 H 10.380497 4.308763 4.507651 4.621863 3.489764 40 H 13.894253 4.521067 6.126064 4.663048 6.454466 41 H 12.859133 5.806982 6.570256 6.160510 5.525859 42 H 11.902130 4.726160 3.641580 2.544433 6.711293 43 H 6.626894 5.172554 4.590389 5.260761 5.933800 44 H 11.144925 6.857482 4.779709 5.184143 7.047398 45 H 4.583157 6.842918 5.942489 7.045528 6.646689 46 H 4.597876 5.562338 4.407848 5.911586 3.817249 47 H 2.673530 8.957459 7.718450 9.087722 8.140897 48 H 2.673378 8.041148 6.631990 8.262838 6.066121 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131079 4.670169 2.395804 0.000000 40 H 4.963702 6.182550 6.006875 4.954179 0.000000 41 H 4.503577 6.272913 4.732645 2.501316 4.303076 42 H 6.195764 7.015659 4.496990 5.225825 4.232013 43 H 6.849301 5.675194 6.556654 8.260937 9.374996 44 H 7.091286 8.242615 3.648781 4.462428 6.722089 45 H 7.969821 6.712242 7.409266 9.222952 11.206610 46 H 5.513223 4.975129 4.239874 5.852977 9.414995 47 H 9.700040 8.515747 8.756413 10.637367 13.289677 48 H 7.821449 7.238480 6.321586 7.909402 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432555 7.585282 0.000000 44 H 5.411244 4.166686 9.274834 0.000000 45 H 11.589520 9.336335 2.281884 10.236930 0.000000 46 H 8.334109 7.931734 4.777184 7.398204 4.298749 47 H 13.104846 11.244291 4.716771 11.428448 2.459643 48 H 10.351434 10.132092 6.331952 8.992356 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054850035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512200725 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2065. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2065. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001096 -0.000001654 -0.000001602 2 9 0.000000643 -0.000001129 0.000000739 3 9 -0.000000788 0.000000862 0.000002572 4 8 -0.000000487 0.000000602 0.000000349 5 7 0.000000465 -0.000000962 0.000002731 6 7 0.000000208 0.000000032 -0.000001403 7 7 -0.000000081 0.000000165 0.000002496 8 7 0.000000819 -0.000000330 0.000003782 9 7 -0.000000823 0.000001196 -0.000003263 10 6 0.000000063 -0.000000181 0.000000701 11 6 0.000000093 0.000000070 -0.000000552 12 6 0.000000644 -0.000000610 0.000001210 13 6 -0.000000357 0.000000292 0.000000853 14 6 -0.000000361 0.000000364 -0.000001322 15 6 0.000000476 -0.000000770 -0.000000738 16 6 0.000000214 -0.000000429 0.000001669 17 6 -0.000000770 0.000001068 0.000001490 18 6 0.000000157 -0.000000896 -0.000001788 19 6 0.000000348 -0.000000150 0.000002033 20 6 -0.000000977 0.000001338 0.000001899 21 6 0.000000586 -0.000000816 0.000002709 22 6 0.000001198 -0.000001571 -0.000001734 23 6 -0.000000446 0.000000800 0.000001886 24 6 0.000000370 -0.000000265 -0.000002030 25 6 -0.000001096 0.000000557 0.000003850 26 6 0.000000900 -0.000000778 -0.000002646 27 6 -0.000000375 0.000000711 -0.000002245 28 6 0.000000154 -0.000000493 -0.000002813 29 6 -0.000000619 0.000000885 -0.000002043 30 6 -0.000000250 0.000000557 -0.000002863 31 6 -0.000000643 0.000000728 -0.000002937 32 1 0.000000555 -0.000000670 -0.000000595 33 1 0.000000556 -0.000000732 0.000000917 34 1 0.000000858 -0.000001370 0.000000984 35 1 -0.000000694 0.000001078 -0.000001290 36 1 -0.000000557 0.000000840 -0.000000857 37 1 -0.000000247 0.000000384 -0.000002012 38 1 -0.000000594 0.000000872 0.000001297 39 1 -0.000001072 0.000001569 0.000001321 40 1 0.000000385 -0.000000646 0.000001935 41 1 -0.000001443 0.000001976 0.000002149 42 1 0.000001028 -0.000001389 0.000002931 43 1 0.000001516 -0.000002045 -0.000002175 44 1 -0.000000455 0.000000657 0.000004100 45 1 0.000000988 -0.000001445 -0.000002951 46 1 -0.000000603 0.000000898 -0.000001367 47 1 0.000000557 -0.000000773 -0.000003439 48 1 -0.000001137 0.000001603 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004100 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000094 Search for a local minimum. Step number 183 out of a maximum of 270 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 183 DE= -3.14D-11 DEPred=-1.08D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.03864727D-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: 0.30160 0.69840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002849 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.000682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634612 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953966 -0.905607 -1.479314 4 8 0 -0.769887 0.274417 -1.204641 5 7 0 -2.137340 1.986085 0.763341 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854315 2.696416 -0.350224 8 7 0 -3.725089 3.486004 0.631372 9 7 0 8.612471 0.930582 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583192 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536710 -0.889500 15 6 0 0.488937 -1.406941 0.914055 16 6 0 -3.934269 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964871 1.078217 19 6 0 -5.274557 -0.972008 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259338 2.458866 1.324977 22 6 0 2.411235 -1.234814 2.402462 23 6 0 -5.660630 -0.748164 -1.155019 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835239 3.584358 -0.383861 26 6 0 5.139125 -0.645847 1.221780 27 6 0 3.981906 -0.108047 -0.832017 28 6 0 6.341861 -0.258893 0.652611 29 6 0 5.179294 0.280069 -1.412966 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604542 0.605921 -1.262781 32 1 0 -1.531697 -2.009326 1.068487 33 1 0 -0.329675 1.063313 1.196391 34 1 0 -1.763207 0.383646 2.000261 35 1 0 -0.133374 -2.135624 -1.652290 36 1 0 -1.793943 -2.674866 -1.328521 37 1 0 -0.424956 -3.511921 -0.571096 38 1 0 -0.984558 1.224244 -1.279156 39 1 0 -2.686340 0.080429 -2.518310 40 1 0 -5.988809 -1.266204 0.920319 41 1 0 -5.089218 -0.205173 -3.151710 42 1 0 -3.685185 2.035970 2.223797 43 1 0 3.094479 -1.210522 3.240057 44 1 0 -2.900064 4.327746 -1.166279 45 1 0 5.136997 -1.019469 2.240741 46 1 0 3.056237 -0.054324 -1.394940 47 1 0 7.263712 -0.320156 1.221969 48 1 0 5.202746 0.640953 -2.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998373 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819708 7 N 5.870440 4.594911 6.344749 2.787847 1.350815 8 N 7.094318 4.641355 5.845245 4.734813 2.188177 9 N 9.345412 12.815765 15.676609 9.420777 11.088900 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298829 5.637175 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883534 3.513152 5.730096 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040684 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622826 11.078320 5.079523 6.601703 25 C 7.016884 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751398 27 C 4.966721 8.026108 10.984006 4.781701 6.661511 28 C 6.077430 9.993779 13.481186 7.369584 8.772060 29 C 6.285473 9.386909 12.191236 5.952830 7.821760 30 C 6.759673 10.293577 13.391768 7.157074 8.805782 31 C 8.184272 11.679870 14.638366 8.381189 10.045610 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242719 3.883171 7.410619 2.565365 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634323 7.088420 3.854440 5.911095 38 H 5.145709 4.566169 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779750 3.089600 5.748986 4.832827 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123916 6.627223 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959603 8.008249 46 H 4.892906 7.391557 10.046689 3.844933 5.982866 47 H 6.781245 10.861346 14.483854 8.413124 9.690658 48 H 7.109330 9.854702 12.292001 6.109307 8.119349 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705926 12.821550 0.000000 10 C 3.190634 2.945205 4.382876 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381870 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865021 10.069395 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857700 2.570216 17 C 5.440478 3.593330 4.419225 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433751 3.839953 21 C 6.063979 2.199277 1.324018 12.357165 3.507060 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360570 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707899 8.676398 5.391770 5.483910 25 C 6.430241 1.323550 1.353589 11.829833 4.039280 26 C 3.734634 7.908864 9.797707 4.832220 6.781079 27 C 2.827771 6.492966 8.628816 4.832619 5.528862 28 C 4.870018 8.770225 10.740958 3.509771 7.875784 29 C 4.211877 7.512643 9.682219 3.509991 6.822328 30 C 5.063325 8.595667 10.690731 2.592111 7.896365 31 C 6.457771 9.730000 11.842433 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414387 2.165401 34 H 4.020363 3.298785 3.917583 11.044453 2.202767 35 H 2.764023 5.292033 7.051115 9.268225 2.818814 36 H 4.039421 5.459979 6.747356 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138476 3.497047 38 H 3.751706 1.945939 4.034375 9.612810 1.929712 39 H 5.198541 3.498034 4.753675 11.357116 2.708862 40 H 7.576367 5.866061 5.271755 15.004217 4.724331 41 H 7.518579 5.170312 5.458694 13.820470 4.711520 42 H 6.401225 3.227051 2.154068 12.969373 3.907832 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142049 2.102564 2.149592 12.017236 4.873372 45 H 4.093717 8.330627 10.071044 5.636205 7.081813 46 H 2.451905 5.724642 7.913674 5.653692 4.736424 47 H 5.836861 9.731902 11.644286 3.490803 8.861386 48 H 4.845709 7.640594 9.859566 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828857 20 C 4.740004 4.792660 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525298 6.981924 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582859 4.722098 27 C 5.200117 5.759664 6.970132 5.365710 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561702 7.031627 8.235469 6.632373 5.500953 30 C 7.521939 7.961413 9.361826 7.679712 6.298334 31 C 8.895119 9.283994 10.655553 8.982837 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363116 7.152789 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865948 8.569700 6.883046 4.849196 46 H 4.546126 5.144326 6.109915 4.615889 3.708377 47 H 8.285434 8.716946 10.374166 8.627446 6.868296 48 H 7.026932 7.458850 8.474966 6.967876 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647813 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081840 7.278762 5.196785 4.729749 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052219 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439538 29 C 9.368407 8.618608 3.758438 10.645423 9.979153 30 C 10.413026 9.855469 4.267171 11.730551 11.230192 31 C 11.752567 11.064294 5.695749 13.053178 12.426114 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574073 4.968761 36 H 3.364312 2.985234 5.339778 4.150927 3.836322 37 H 4.554219 4.615818 4.323929 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591606 7.107781 3.979090 5.090568 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141092 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273101 6.486970 2.665758 8.524214 7.850019 47 H 11.233634 11.093890 4.655401 12.600032 12.476178 48 H 9.695558 8.687901 4.628098 10.914045 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857937 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998841 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168598 27 C 7.979804 3.768085 9.669157 1.403586 7.765833 28 C 10.001066 4.411828 12.147704 2.425106 10.003200 29 C 9.135316 4.951213 10.891637 2.425923 8.729840 30 C 10.085414 5.212707 12.075195 2.799659 9.806340 31 C 11.320503 6.617609 13.334540 4.228263 10.891859 32 H 4.797424 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628416 3.889822 34 H 2.645932 4.495236 5.140691 5.978553 4.132535 35 H 6.304372 4.871089 5.720392 4.863595 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370868 7.496779 38 H 3.671569 5.579667 5.076559 5.535319 3.129969 39 H 4.555891 7.206187 3.375134 7.309503 4.105552 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803143 8.245161 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478672 5.778037 8.577861 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572894 46 H 7.321241 4.028628 8.747729 2.148060 6.997983 47 H 10.884308 5.077076 13.148075 3.409861 10.945899 48 H 9.437094 5.892748 11.026524 3.411013 8.802571 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729716 4.906756 6.822999 6.145808 7.004467 34 H 7.021971 6.424164 8.241429 7.736871 8.559435 35 H 6.186999 4.660413 7.124841 5.841001 6.979142 36 H 7.660835 6.339993 8.715109 7.573956 8.679946 37 H 6.510590 5.574484 7.607199 6.818765 7.744339 38 H 6.873967 5.161463 7.720612 6.237183 7.446347 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149288 10.189561 12.374642 11.513544 12.544628 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277102 8.527549 10.405608 9.741059 10.619118 43 H 2.927947 4.311005 4.259808 5.312150 5.292813 44 H 9.750283 8.194480 10.476584 9.039943 10.153718 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319166 3.301867 0.000000 34 H 9.922276 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611343 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859139 5.806978 6.570258 6.160508 5.525875 42 H 11.902067 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144866 6.857484 4.779710 5.184143 7.047406 45 H 4.583158 6.842915 5.942487 7.045522 6.646676 46 H 4.597876 5.562342 4.407779 5.911536 3.817284 47 H 2.673530 8.957459 7.718430 9.087703 8.140895 48 H 2.673378 8.041151 6.631922 8.262786 6.066152 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963719 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225840 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374988 44 H 7.091290 8.242619 3.648784 4.462439 6.722091 45 H 7.969813 6.712233 7.409276 9.222958 11.206603 46 H 5.513248 4.975179 4.239831 5.852974 9.414984 47 H 9.700040 8.515754 8.756412 10.637372 13.289669 48 H 7.821474 7.238530 6.321543 7.909400 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336321 2.281888 10.236936 0.000000 46 H 8.334113 7.931668 4.777180 7.398131 4.298749 47 H 13.104853 11.244258 4.716771 11.428432 2.459644 48 H 10.351439 10.132015 6.331948 8.992268 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057353200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514704388 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001688 -0.000001345 2 9 0.000000820 -0.000001174 0.000001068 3 9 -0.000000628 0.000000895 0.000002583 4 8 -0.000000523 0.000000742 0.000000542 5 7 0.000000259 -0.000000453 0.000002287 6 7 0.000000173 -0.000000170 -0.000001393 7 7 -0.000000134 0.000000245 0.000002570 8 7 0.000000222 -0.000000489 0.000004028 9 7 -0.000000771 0.000001145 -0.000003267 10 6 -0.000000049 0.000000032 0.000000579 11 6 0.000000120 -0.000000220 -0.000000649 12 6 0.000000515 -0.000000720 0.000001170 13 6 -0.000000183 0.000000268 0.000001095 14 6 -0.000000380 0.000000548 -0.000001233 15 6 0.000000431 -0.000000598 -0.000001055 16 6 0.000000158 -0.000000321 0.000001156 17 6 -0.000000777 0.000001105 0.000001453 18 6 0.000000495 -0.000000688 -0.000001810 19 6 0.000000086 -0.000000145 0.000001759 20 6 -0.000000968 0.000001321 0.000001951 21 6 0.000000599 -0.000000922 0.000003096 22 6 0.000001070 -0.000001548 -0.000001814 23 6 -0.000000498 0.000000684 0.000002146 24 6 0.000000245 -0.000000301 -0.000002123 25 6 -0.000000093 0.000000188 0.000003529 26 6 0.000000568 -0.000000767 -0.000002682 27 6 -0.000000366 0.000000543 -0.000001860 28 6 0.000000312 -0.000000368 -0.000003062 29 6 -0.000000557 0.000000905 -0.000002086 30 6 -0.000000256 0.000000467 -0.000002751 31 6 -0.000000661 0.000000810 -0.000002959 32 1 0.000000509 -0.000000708 -0.000000562 33 1 0.000000541 -0.000000780 0.000000860 34 1 0.000000909 -0.000001306 0.000001065 35 1 -0.000000723 0.000001045 -0.000001277 36 1 -0.000000567 0.000000827 -0.000000872 37 1 -0.000000228 0.000000352 -0.000002031 38 1 -0.000000575 0.000000814 0.000001256 39 1 -0.000001128 0.000001587 0.000001292 40 1 0.000000445 -0.000000639 0.000001911 41 1 -0.000001410 0.000001981 0.000002181 42 1 0.000001007 -0.000001442 0.000002960 43 1 0.000001481 -0.000002070 -0.000002145 44 1 -0.000000548 0.000000734 0.000004099 45 1 0.000001022 -0.000001414 -0.000002931 46 1 -0.000000621 0.000000889 -0.000001386 47 1 0.000000556 -0.000000756 -0.000003435 48 1 -0.000001106 0.000001562 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004099 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000022 Search for a local minimum. Step number 184 out of a maximum of 270 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 184 DE= 1.59D-11 DEPred=-3.00D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.58027869D-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: 0.74558 0.25442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.763780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634604 2.626969 2 9 0 -3.562399 -1.014995 1.752422 3 9 0 -6.953963 -0.905610 -1.479321 4 8 0 -0.769886 0.274423 -1.204637 5 7 0 -2.137346 1.986085 0.763346 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854320 2.696419 -0.350217 8 7 0 -3.725098 3.485999 0.631377 9 7 0 8.612475 0.930567 -1.744888 10 6 0 -1.497532 -0.216576 -0.102432 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380407 0.793585 1.067046 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802351 -2.536705 -0.889502 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801756 0.468433 17 6 0 -3.417884 -0.209605 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274556 -0.972012 0.160030 20 6 0 -4.752575 -0.369365 -2.133832 21 6 0 -3.259346 2.458862 1.324981 22 6 0 2.411235 -1.234807 2.402463 23 6 0 -5.660628 -0.748166 -1.155024 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835246 3.584358 -0.383854 26 6 0 5.139126 -0.645839 1.221782 27 6 0 3.981910 -0.108058 -0.832022 28 6 0 6.341863 -0.258889 0.652612 29 6 0 5.179299 0.280055 -1.412972 30 6 0 6.366931 0.207639 -0.670669 31 6 0 7.604546 0.605910 -1.262785 32 1 0 -1.531695 -2.009325 1.068487 33 1 0 -0.329679 1.063316 1.196397 34 1 0 -1.763211 0.383645 2.000264 35 1 0 -0.133373 -2.135616 -1.652291 36 1 0 -1.793941 -2.674862 -1.328523 37 1 0 -0.424952 -3.511916 -0.571099 38 1 0 -0.984560 1.224250 -1.279150 39 1 0 -2.686338 0.080436 -2.518308 40 1 0 -5.988808 -1.266211 0.920313 41 1 0 -5.089215 -0.205168 -3.151712 42 1 0 -3.685194 2.035962 2.223799 43 1 0 3.094479 -1.210514 3.240058 44 1 0 -2.900072 4.327747 -1.166271 45 1 0 5.136997 -1.019451 2.240747 46 1 0 3.056242 -0.054341 -1.394947 47 1 0 7.263712 -0.320145 1.221972 48 1 0 5.202752 0.640929 -2.436290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998369 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819713 7 N 5.870436 4.594912 6.344749 2.787847 1.350815 8 N 7.094314 4.641353 5.845241 4.734812 2.188177 9 N 9.345412 12.815770 15.676609 9.420781 11.088914 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593839 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112570 6.391454 2.828923 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232849 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637179 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513151 5.730094 4.167511 1.340834 22 C 1.712618 6.012918 10.143153 5.040682 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079524 6.601710 25 C 7.016880 5.123131 6.190613 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751401 27 C 4.966722 8.026113 10.984007 4.781705 6.661525 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386914 12.191237 5.952834 7.821776 30 C 6.759674 10.293581 13.391769 7.157077 8.805793 31 C 8.184272 11.679874 14.638366 8.381192 10.045623 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242714 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960453 6.932769 2.532555 5.180698 36 H 4.822498 3.921074 5.456998 3.124471 5.120377 37 H 3.893424 4.634322 7.088419 3.854440 5.911095 38 H 5.145705 4.566169 6.341148 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779747 3.089598 5.748982 4.832826 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612438 44 H 7.958817 6.123915 6.627221 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959601 8.008247 46 H 4.892907 7.391563 10.046690 3.844940 5.982885 47 H 6.781244 10.861348 14.483855 8.413123 9.690661 48 H 7.109330 9.854708 12.292002 6.109313 8.119369 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984063 2.255388 0.000000 9 N 7.602850 10.705940 12.821568 0.000000 10 C 3.190636 2.945205 4.382875 10.306593 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570209 2.419505 3.596732 10.381881 1.549781 13 C 4.631071 3.311403 4.125340 11.732351 1.531776 14 C 3.005328 5.364983 6.865019 10.069390 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295946 12.857704 2.570216 17 C 5.440478 3.593330 4.419222 12.084300 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041404 4.743085 14.145606 3.860762 20 C 6.782831 4.580414 4.854474 13.433752 3.839953 21 C 6.063984 2.199277 1.324018 12.357181 3.507059 22 C 2.314894 6.420806 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986548 14.383587 4.326882 24 C 2.448881 6.707906 8.676406 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829850 4.039279 26 C 3.734635 7.908865 9.797711 4.832220 6.781079 27 C 2.827770 6.492981 8.628833 4.832619 5.528867 28 C 4.870018 8.770229 10.740966 3.509771 7.875785 29 C 4.211876 7.512660 9.682238 3.509991 6.822333 30 C 5.063325 8.595679 10.690745 2.592111 7.896369 31 C 6.457771 9.730013 11.842449 1.163507 9.212531 32 H 3.327925 4.925528 5.933015 10.929878 2.141533 33 H 2.997236 2.717272 4.209218 9.414399 2.165401 34 H 4.020368 3.298785 3.917583 11.044463 2.202767 35 H 2.764021 5.292034 7.051113 9.268220 2.818814 36 H 4.039420 5.459980 6.747354 11.021160 2.763028 37 H 3.252516 6.374582 7.829925 10.138468 3.497047 38 H 3.751708 1.945940 4.034374 9.612816 1.929712 39 H 5.198542 3.498034 4.753672 11.357116 2.708862 40 H 7.576368 5.866061 5.271752 15.004220 4.724331 41 H 7.518579 5.170312 5.458690 13.820469 4.711520 42 H 6.401230 3.227051 2.154068 12.969389 3.907831 43 H 3.358744 7.255674 8.681538 7.738358 5.765997 44 H 7.142054 2.102564 2.149592 12.017254 4.873371 45 H 4.093718 8.330624 10.071042 5.636205 7.081813 46 H 2.451904 5.724663 7.913695 5.653692 4.736431 47 H 5.836861 9.731904 11.644290 3.490803 8.861387 48 H 4.845708 7.640616 9.859590 3.491151 7.146749 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525304 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678338 8.287732 6.582860 4.722098 27 C 5.200116 5.759676 6.970135 5.365704 4.115425 28 C 7.343974 7.804672 9.381881 7.655478 5.970184 29 C 6.561702 7.031639 8.235473 6.632367 5.500952 30 C 7.521938 7.961422 9.361828 7.679708 6.298334 31 C 8.895119 9.284003 10.655555 8.982832 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567079 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883049 4.849196 46 H 4.546125 5.144341 6.109919 4.615880 3.708376 47 H 8.285435 8.716949 10.374166 8.627446 6.868296 48 H 7.026931 7.458865 8.474971 6.967867 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091331 6.838653 4.145972 4.710837 22 C 6.647814 7.242810 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085137 25 C 4.601331 4.081838 7.278766 5.196783 4.729747 26 C 9.105951 9.076191 2.508231 10.472749 10.449035 27 C 8.052223 7.459986 2.478453 9.349479 8.834830 28 C 10.292110 10.056604 3.777494 11.648707 11.439538 29 C 9.368411 8.618610 3.758438 10.645426 9.979154 30 C 10.413029 9.855470 4.267171 11.730553 11.230192 31 C 11.752570 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610854 5.446873 5.718830 34 H 2.909498 4.161985 4.710933 4.189728 5.156945 35 H 4.552304 3.809454 4.074757 5.574070 4.968759 36 H 3.364310 2.985234 5.339777 4.150924 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591603 7.107786 3.979086 5.090565 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482119 4.606839 7.994555 5.956904 5.141090 45 H 9.245343 9.484006 2.740934 10.617536 10.833429 46 H 7.273106 6.486972 2.665757 8.524217 7.850020 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695562 8.687904 4.628098 10.914049 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711858 8.834450 0.000000 24 C 7.857945 2.536434 9.744888 0.000000 25 C 2.089669 7.649410 5.229556 7.998848 0.000000 26 C 8.954560 3.030227 11.058678 1.403573 9.168601 27 C 7.979820 3.768086 9.669158 1.403586 7.765849 28 C 10.001073 4.411828 12.147705 2.425106 10.003206 29 C 9.135333 4.951214 10.891639 2.425923 8.729859 30 C 10.085427 5.212708 12.075196 2.799659 9.806353 31 C 11.320517 6.617609 13.334541 4.228263 10.891874 32 H 4.797422 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628424 3.889822 34 H 2.645932 4.495237 5.140691 5.978559 4.132535 35 H 6.304371 4.871090 5.720389 4.863593 6.451912 36 H 5.961847 5.803233 4.323602 6.375077 6.415181 37 H 6.875980 4.698005 5.949083 5.370863 7.496778 38 H 3.671569 5.579665 5.076559 5.535322 3.129969 39 H 4.555889 7.206185 3.375134 7.309503 4.105550 40 H 4.635719 8.529859 2.164046 9.964690 5.930753 41 H 5.521436 9.389663 2.146654 9.745893 5.205951 42 H 1.080770 6.920716 4.803140 8.245169 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443055 44 H 3.134987 8.478671 5.778035 8.577868 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572891 46 H 7.321260 4.028629 8.747730 2.148060 6.998005 47 H 10.884312 5.077075 13.148075 3.409861 10.945902 48 H 9.437116 5.892748 11.026526 3.411013 8.802596 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134051 8.076502 7.512412 8.386172 33 H 5.729719 4.906771 6.823005 6.145823 7.004478 34 H 7.021974 6.424175 8.241434 7.736882 8.559444 35 H 6.187000 4.660406 7.124841 5.840994 6.979139 36 H 7.660836 6.339988 8.715109 7.573951 8.679943 37 H 6.510590 5.574474 7.607196 6.818754 7.744332 38 H 6.873966 5.161471 7.720613 6.237192 7.446352 39 H 8.703656 6.880743 9.574878 7.945430 9.240759 40 H 11.149290 10.189564 12.374644 11.513547 12.544631 41 H 11.132861 9.363530 12.047626 10.425978 11.728992 42 H 9.277107 8.527564 10.405616 9.741075 10.619131 43 H 2.927946 4.311006 4.259808 5.312151 5.292814 44 H 9.750285 8.194496 10.476589 9.039962 10.153732 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319178 3.301867 0.000000 34 H 9.922286 2.578393 1.778530 0.000000 35 H 8.218458 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050290 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507653 4.621861 3.489772 40 H 13.894244 4.521065 6.126064 4.663046 6.454478 41 H 12.859138 5.806979 6.570258 6.160508 5.525872 42 H 11.902081 4.726167 3.641576 2.544433 6.711303 43 H 6.626891 5.172553 4.590394 5.260759 5.933795 44 H 11.144882 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942485 7.045522 6.646681 46 H 4.597876 5.562341 4.407798 5.911549 3.817273 47 H 2.673530 8.957459 7.718433 9.087706 8.140896 48 H 2.673378 8.041150 6.631940 8.262799 6.066143 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670169 2.395803 0.000000 40 H 4.963715 6.182556 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195780 7.015667 4.496994 5.225838 4.232029 43 H 6.849299 5.675189 6.556666 8.260943 9.374990 44 H 7.091290 8.242619 3.648784 4.462437 6.722090 45 H 7.969816 6.712237 7.409273 9.222956 11.206604 46 H 5.513240 4.975164 4.239844 5.852976 9.414988 47 H 9.700041 8.515754 8.756412 10.637371 13.289670 48 H 7.821466 7.238516 6.321556 7.909401 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411252 4.166685 9.274843 0.000000 45 H 11.589524 9.336321 2.281886 10.236932 0.000000 46 H 8.334113 7.931686 4.777182 7.398153 4.298749 47 H 13.104851 11.244263 4.716771 11.428435 2.459644 48 H 10.351439 10.132035 6.331949 8.992294 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056172038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513523168 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001185 -0.000001697 -0.000001371 2 9 0.000000801 -0.000001162 0.000001011 3 9 -0.000000660 0.000000894 0.000002581 4 8 -0.000000537 0.000000751 0.000000520 5 7 0.000000297 -0.000000501 0.000002266 6 7 0.000000173 -0.000000148 -0.000001355 7 7 -0.000000172 0.000000189 0.000002615 8 7 0.000000239 -0.000000400 0.000003987 9 7 -0.000000814 0.000001145 -0.000003245 10 6 -0.000000030 0.000000025 0.000000601 11 6 0.000000130 -0.000000190 -0.000000612 12 6 0.000000503 -0.000000681 0.000001169 13 6 -0.000000201 0.000000266 0.000001065 14 6 -0.000000374 0.000000537 -0.000001241 15 6 0.000000444 -0.000000607 -0.000001059 16 6 0.000000211 -0.000000331 0.000001254 17 6 -0.000000777 0.000001099 0.000001454 18 6 0.000000470 -0.000000699 -0.000001827 19 6 0.000000091 -0.000000146 0.000001794 20 6 -0.000000954 0.000001324 0.000001934 21 6 0.000000667 -0.000000949 0.000003067 22 6 0.000001104 -0.000001544 -0.000001837 23 6 -0.000000493 0.000000700 0.000002096 24 6 0.000000258 -0.000000304 -0.000002108 25 6 -0.000000152 0.000000199 0.000003553 26 6 0.000000538 -0.000000779 -0.000002702 27 6 -0.000000392 0.000000538 -0.000001828 28 6 0.000000282 -0.000000434 -0.000002909 29 6 -0.000000694 0.000000919 -0.000002150 30 6 -0.000000334 0.000000450 -0.000002709 31 6 -0.000000417 0.000000877 -0.000003078 32 1 0.000000509 -0.000000708 -0.000000563 33 1 0.000000534 -0.000000785 0.000000863 34 1 0.000000909 -0.000001313 0.000001057 35 1 -0.000000722 0.000001045 -0.000001277 36 1 -0.000000569 0.000000828 -0.000000874 37 1 -0.000000229 0.000000351 -0.000002030 38 1 -0.000000567 0.000000800 0.000001258 39 1 -0.000001127 0.000001579 0.000001295 40 1 0.000000432 -0.000000636 0.000001918 41 1 -0.000001412 0.000001976 0.000002186 42 1 0.000000993 -0.000001443 0.000002986 43 1 0.000001484 -0.000002070 -0.000002148 44 1 -0.000000546 0.000000732 0.000004095 45 1 0.000001027 -0.000001425 -0.000002950 46 1 -0.000000607 0.000000900 -0.000001382 47 1 0.000000585 -0.000000759 -0.000003447 48 1 -0.000001088 0.000001588 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000015 Search for a local minimum. Step number 185 out of a maximum of 270 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 185 DE= -3.64D-11 DEPred=-2.76D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.02981607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00000 0.00000 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 0.00000 0.00000 0.00000 0.00000 1.06780 D12 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D13 1.94645 0.00000 0.00000 0.00001 0.00001 1.94646 D14 -2.25698 0.00000 0.00000 0.00001 0.00001 -2.25697 D15 -0.18900 0.00000 0.00000 0.00001 0.00001 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00000 -0.00000 -2.99360 D19 0.15651 0.00000 0.00000 -0.00000 -0.00000 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93555 0.00000 0.00000 0.00000 0.00000 -0.93555 D31 1.22204 0.00000 0.00000 0.00000 0.00000 1.22204 D32 -3.01103 0.00000 0.00000 0.00000 0.00000 -3.01103 D33 -3.00615 0.00000 0.00000 0.00000 0.00000 -3.00615 D34 -0.84856 0.00000 0.00000 0.00000 0.00000 -0.84856 D35 1.20156 0.00000 0.00000 0.00000 0.00000 1.20156 D36 1.16988 0.00000 0.00000 0.00000 0.00000 1.16988 D37 -2.95571 -0.00000 0.00000 0.00000 0.00000 -2.95571 D38 -0.90559 -0.00000 0.00000 0.00000 0.00000 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00000 -0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87956 0.00000 0.00000 0.00001 0.00001 1.87957 D64 -1.25060 0.00000 0.00000 0.00001 0.00001 -1.25060 D65 -2.23747 0.00000 0.00000 0.00001 0.00001 -2.23746 D66 0.91554 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 0.00000 0.00000 0.00001 0.00001 -2.96709 D90 0.17657 0.00000 0.00000 0.00001 0.00001 0.17658 D91 0.18919 0.00000 0.00000 0.00001 0.00001 0.18920 D92 -2.95033 0.00000 0.00000 0.00001 0.00001 -2.95032 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.786018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634620 2.626967 2 9 0 -3.562397 -1.014986 1.752426 3 9 0 -6.953969 -0.905604 -1.479307 4 8 0 -0.769888 0.274410 -1.204646 5 7 0 -2.137335 1.986085 0.763334 6 7 0 1.555954 -1.069000 0.257763 7 7 0 -1.854312 2.696412 -0.350234 8 7 0 -3.725078 3.486010 0.631369 9 7 0 8.612467 0.930596 -1.744877 10 6 0 -1.497532 -0.216582 -0.102437 11 6 0 -0.873335 -1.583195 0.304557 12 6 0 -1.380400 0.793583 1.067037 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536715 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934270 -0.801752 0.468437 17 6 0 -3.417888 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972005 0.160039 20 6 0 -4.752581 -0.369370 -2.133828 21 6 0 -3.259328 2.458872 1.324974 22 6 0 2.411234 -1.234821 2.402461 23 6 0 -5.660633 -0.748163 -1.155015 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835232 3.584358 -0.383868 26 6 0 5.139124 -0.645855 1.221779 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341860 -0.258897 0.652611 29 6 0 5.179290 0.280085 -1.412959 30 6 0 6.366925 0.207653 -0.670662 31 6 0 7.604538 0.605932 -1.262776 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329671 1.063311 1.196384 34 1 0 -1.763203 0.383648 2.000257 35 1 0 -0.133374 -2.135632 -1.652289 36 1 0 -1.793945 -2.674870 -1.328521 37 1 0 -0.424960 -3.511926 -0.571092 38 1 0 -0.984558 1.224237 -1.279163 39 1 0 -2.686343 0.080421 -2.518311 40 1 0 -5.988809 -1.266197 0.920325 41 1 0 -5.089222 -0.205178 -3.151708 42 1 0 -3.685173 2.035980 2.223797 43 1 0 3.094479 -1.210530 3.240056 44 1 0 -2.900058 4.327744 -1.166288 45 1 0 5.136998 -1.019486 2.240736 46 1 0 3.056233 -0.054306 -1.394933 47 1 0 7.263711 -0.320166 1.221967 48 1 0 5.202741 0.640977 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546394 4.266723 6.301645 0.000000 5 N 4.998377 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058256 4.819702 7 N 5.870446 4.594911 6.344748 2.787847 1.350815 8 N 7.094321 4.641357 5.845252 4.734816 2.188177 9 N 9.345411 12.815761 15.676610 9.420775 11.088887 10 C 3.816028 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373022 2.395640 3.814174 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112574 6.391459 2.828921 4.996974 15 C 1.749285 4.155695 7.834307 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637171 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883537 3.513155 5.730102 4.167514 1.340834 22 C 1.712618 6.012915 10.143153 5.040688 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622823 11.078320 5.079523 6.601696 25 C 7.016890 5.123133 6.190617 3.986864 2.087489 26 C 4.703081 8.725498 12.393798 6.453747 7.751395 27 C 4.966721 8.026103 10.984006 4.781697 6.661496 28 C 6.077430 9.993777 13.481186 7.369585 8.772055 29 C 6.285473 9.386904 12.191236 5.952827 7.821745 30 C 6.759673 10.293573 13.391769 7.157073 8.805771 31 C 8.184271 11.679866 14.638366 8.381187 10.045598 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410620 2.565367 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960457 6.932778 2.532555 5.180699 36 H 4.822494 3.921081 5.457004 3.124466 5.120378 37 H 3.893416 4.634324 7.088422 3.854440 5.911095 38 H 5.145714 4.566170 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779752 3.089605 5.748994 4.832830 2.128672 43 H 2.449533 6.823876 11.105705 6.074023 6.612441 44 H 7.958827 6.123916 6.627225 4.579151 3.128667 45 H 4.435731 8.713090 12.650817 6.959606 8.008251 46 H 4.892906 7.391552 10.046689 3.844927 5.982847 47 H 6.781244 10.861344 14.483855 8.413126 9.690656 48 H 7.109330 9.854697 12.292001 6.109302 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984053 2.255388 0.000000 9 N 7.602850 10.705914 12.821532 0.000000 10 C 3.190632 2.945205 4.382878 10.306585 0.000000 11 C 2.483552 4.439155 5.825468 10.024957 1.556565 12 C 3.570198 2.419505 3.596732 10.381860 1.549781 13 C 4.631069 3.311403 4.125347 11.732346 1.531777 14 C 3.005331 5.364983 6.865025 10.069399 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500760 4.151337 4.295953 12.857698 2.570216 17 C 5.440478 3.593330 4.419232 12.084299 2.544849 18 C 1.375787 5.981895 7.792346 6.859242 4.381872 19 C 6.831899 5.041403 4.743094 14.145602 3.860762 20 C 6.782831 4.580414 4.854486 13.433752 3.839953 21 C 6.063973 2.199276 1.324018 12.357149 3.507062 22 C 2.314894 6.420810 7.942124 7.768187 4.752870 23 C 7.360570 5.196234 4.986558 14.383586 4.326882 24 C 2.448881 6.707894 8.676389 5.391769 5.483909 25 C 6.430237 1.323550 1.353589 11.829819 4.039282 26 C 3.734634 7.908863 9.797702 4.832220 6.781078 27 C 2.827771 6.492953 8.628800 4.832619 5.528857 28 C 4.870018 8.770222 10.740950 3.509772 7.875783 29 C 4.211877 7.512628 9.682201 3.509991 6.822324 30 C 5.063325 8.595658 10.690717 2.592111 7.896362 31 C 6.457771 9.729989 11.842417 1.163507 9.212524 32 H 3.327925 4.925528 5.933019 10.929879 2.141533 33 H 2.997222 2.717274 4.209216 9.414375 2.165401 34 H 4.020358 3.298785 3.917583 11.044442 2.202766 35 H 2.764024 5.292034 7.051119 9.268228 2.818815 36 H 4.039422 5.459978 6.747362 11.021168 2.763028 37 H 3.252523 6.374582 7.829930 10.138484 3.497047 38 H 3.751703 1.945940 4.034377 9.612804 1.929712 39 H 5.198542 3.498034 4.753682 11.357117 2.708862 40 H 7.576366 5.866060 5.271760 15.004215 4.724331 41 H 7.518580 5.170312 5.458702 13.820472 4.711520 42 H 6.401219 3.227051 2.154068 12.969356 3.907835 43 H 3.358744 7.255681 8.681538 7.738356 5.766000 44 H 7.142046 2.102564 2.149592 12.017222 4.873373 45 H 4.093716 8.330632 10.071044 5.636206 7.081814 46 H 2.451906 5.724622 7.913654 5.653692 4.736418 47 H 5.836860 9.731902 11.644281 3.490803 8.861386 48 H 4.845710 7.640574 9.859543 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560169 3.635874 1.395881 3.610506 4.890130 18 C 3.665093 4.402278 5.860726 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852880 5.828857 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803386 2.523904 3.401649 5.991369 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924325 5.525292 6.981923 5.317982 3.577938 25 C 5.570150 3.465557 4.006145 6.469605 6.135780 26 C 6.153826 6.678332 8.287731 6.582858 4.722097 27 C 5.200117 5.759652 6.970129 5.365716 4.115426 28 C 7.343974 7.804663 9.381879 7.655480 5.970183 29 C 6.561703 7.031614 8.235467 6.632379 5.500953 30 C 7.521939 7.961404 9.361824 7.679715 6.298334 31 C 8.895120 9.283984 10.655551 8.982841 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219293 3.075416 35 H 2.163787 4.186897 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638172 6.479277 41 H 5.623024 5.705321 3.426524 5.378744 7.006462 42 H 4.968736 2.862451 3.710869 6.238012 5.567076 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448303 4.798237 7.183159 6.978521 45 H 6.339611 6.865950 8.569701 6.883042 4.849194 46 H 4.546127 5.144310 6.109911 4.615898 3.708378 47 H 8.285434 8.716944 10.374166 8.627445 6.868295 48 H 7.026933 7.458834 8.474963 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438149 4.091339 6.838643 4.145979 4.710846 22 C 6.647813 7.242813 1.373360 8.010551 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709290 1.467750 9.231645 9.085138 25 C 4.601334 4.081844 7.278760 5.196786 4.729752 26 C 9.105949 9.076192 2.508231 10.472747 10.449037 27 C 8.052217 7.459984 2.478453 9.349474 8.834830 28 C 10.292106 10.056605 3.777494 11.648704 11.439540 29 C 9.368404 8.618608 3.758438 10.645421 9.979154 30 C 10.413024 9.855470 4.267171 11.730549 11.230193 31 C 11.752564 11.064295 5.695749 13.053176 12.426116 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468837 3.610845 5.446873 5.718831 34 H 2.909497 4.161984 4.710924 4.189726 5.156944 35 H 4.552310 3.809460 4.074757 5.574077 4.968766 36 H 3.364316 2.985234 5.339778 4.150931 3.836324 37 H 4.554220 4.615819 4.323930 5.523075 5.571903 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346051 4.591613 7.107775 3.979097 5.090576 43 H 7.566524 8.278675 2.219612 8.920997 9.547907 44 H 5.482121 4.606844 7.994550 5.956906 5.141095 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273098 6.486969 2.665758 8.524212 7.850019 47 H 11.233633 11.093891 4.655401 12.600031 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711866 8.834450 0.000000 24 C 7.857928 2.536434 9.744888 0.000000 25 C 2.089669 7.649413 5.229560 7.998835 0.000000 26 C 8.954551 3.030227 11.058678 1.403573 9.168596 27 C 7.979788 3.768085 9.669156 1.403586 7.765818 28 C 10.001058 4.411828 12.147705 2.425106 10.003195 29 C 9.135298 4.951213 10.891637 2.425923 8.729824 30 C 10.085401 5.212707 12.075195 2.799659 9.806329 31 C 11.320487 6.617609 13.334540 4.228263 10.891846 32 H 4.797425 4.233918 4.856192 5.688927 5.924344 33 H 3.247618 3.774731 6.101612 4.628409 3.889822 34 H 2.645931 4.495235 5.140690 5.978546 4.132535 35 H 6.304376 4.871087 5.720397 4.863596 6.451916 36 H 5.961854 5.803232 4.323608 6.375080 6.415184 37 H 6.875983 4.698003 5.949086 5.370872 7.496781 38 H 3.671571 5.579671 5.076559 5.535318 3.129971 39 H 4.555896 7.206189 3.375134 7.309505 4.105556 40 H 4.635725 8.529856 2.164046 9.964686 5.930755 41 H 5.521445 9.389665 2.146654 9.745896 5.205958 42 H 1.080770 6.920711 4.803151 8.245151 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443059 44 H 3.134987 8.478675 5.778039 8.577856 1.081206 45 H 9.134324 2.739035 11.322260 2.164496 9.572898 46 H 7.321221 4.028628 8.747728 2.148060 6.997963 47 H 10.884302 5.077076 13.148076 3.409861 10.945898 48 H 9.437072 5.892747 11.026524 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134053 8.076502 7.512413 8.386173 33 H 5.729713 4.906741 6.822994 6.145793 7.004456 34 H 7.021967 6.424153 8.241424 7.736859 8.559426 35 H 6.186997 4.660419 7.124841 5.841007 6.979145 36 H 7.660834 6.339998 8.715109 7.573962 8.679949 37 H 6.510590 5.574495 7.607201 6.818776 7.744346 38 H 6.873968 5.161456 7.720611 6.237175 7.446343 39 H 8.703659 6.880742 9.574880 7.945430 9.240760 40 H 11.149287 10.189559 12.374640 11.513542 12.544626 41 H 11.132864 9.363532 12.047629 10.425981 11.728995 42 H 9.277095 8.527533 10.405598 9.741041 10.619103 43 H 2.927947 4.311004 4.259807 5.312148 5.292812 44 H 9.750282 8.194465 10.476580 9.039926 10.153707 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319155 3.301868 0.000000 34 H 9.922267 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726965 0.000000 36 H 9.954872 2.501474 4.742704 4.520646 1.775697 37 H 9.050305 2.484129 4.905696 4.855742 1.774315 38 H 8.611338 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308756 4.507654 4.621860 3.489776 40 H 13.894239 4.521065 6.126064 4.663045 6.454485 41 H 12.859142 5.806977 6.570259 6.160508 5.525879 42 H 11.902051 4.726172 3.641574 2.544433 6.711309 43 H 6.626889 5.172553 4.590397 5.260759 5.933792 44 H 11.144853 6.857485 4.779711 5.184144 7.047409 45 H 4.583158 6.842913 5.942489 7.045522 6.646672 46 H 4.597876 5.562343 4.407759 5.911521 3.817295 47 H 2.673531 8.957458 7.718427 9.087699 8.140893 48 H 2.673378 8.041152 6.631903 8.262771 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131071 4.670169 2.395803 0.000000 40 H 4.963724 6.182559 6.006874 4.954178 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303077 42 H 6.195790 7.015673 4.496997 5.225846 4.232039 43 H 6.849297 5.675185 6.556674 8.260947 9.374987 44 H 7.091292 8.242621 3.648786 4.462443 6.722092 45 H 7.969809 6.712228 7.409280 9.222960 11.206602 46 H 5.513256 4.975194 4.239819 5.852974 9.414982 47 H 9.700039 8.515754 8.756414 10.637374 13.289667 48 H 7.821481 7.238544 6.321532 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990843 0.000000 43 H 10.432562 7.585268 0.000000 44 H 5.411258 4.166685 9.274849 0.000000 45 H 11.589526 9.336319 2.281889 10.236940 0.000000 46 H 8.334114 7.931649 4.777179 7.398111 4.298749 47 H 13.104855 11.244250 4.716771 11.428431 2.459644 48 H 10.351442 10.131994 6.331946 8.992245 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056769086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514120488 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001259 -0.000001695 -0.000001313 2 9 0.000000851 -0.000001154 0.000000987 3 9 -0.000000632 0.000000902 0.000002576 4 8 -0.000000553 0.000000822 0.000000637 5 7 0.000000378 -0.000000436 0.000002121 6 7 0.000000056 -0.000000263 -0.000001335 7 7 -0.000000183 0.000000190 0.000002633 8 7 0.000000143 -0.000000483 0.000003888 9 7 -0.000000709 0.000001154 -0.000003280 10 6 -0.000000075 0.000000127 0.000000489 11 6 0.000000201 -0.000000310 -0.000000559 12 6 0.000000411 -0.000000736 0.000001118 13 6 -0.000000170 0.000000258 0.000001223 14 6 -0.000000383 0.000000610 -0.000001201 15 6 0.000000394 -0.000000544 -0.000001240 16 6 0.000000299 -0.000000312 0.000001244 17 6 -0.000000795 0.000001116 0.000001409 18 6 0.000000635 -0.000000622 -0.000001707 19 6 0.000000023 -0.000000151 0.000001737 20 6 -0.000000921 0.000001331 0.000001913 21 6 0.000000573 -0.000000817 0.000003141 22 6 0.000001077 -0.000001526 -0.000001916 23 6 -0.000000546 0.000000659 0.000002137 24 6 0.000000161 -0.000000333 -0.000002146 25 6 0.000000015 0.000000153 0.000003612 26 6 0.000000525 -0.000000752 -0.000002717 27 6 -0.000000330 0.000000501 -0.000001742 28 6 0.000000371 -0.000000321 -0.000003173 29 6 -0.000000533 0.000000927 -0.000002115 30 6 -0.000000227 0.000000424 -0.000002670 31 6 -0.000000776 0.000000799 -0.000002928 32 1 0.000000479 -0.000000716 -0.000000573 33 1 0.000000548 -0.000000801 0.000000833 34 1 0.000000925 -0.000001284 0.000001107 35 1 -0.000000728 0.000001033 -0.000001286 36 1 -0.000000588 0.000000819 -0.000000891 37 1 -0.000000220 0.000000336 -0.000002039 38 1 -0.000000571 0.000000761 0.000001243 39 1 -0.000001143 0.000001597 0.000001273 40 1 0.000000438 -0.000000639 0.000001912 41 1 -0.000001398 0.000001977 0.000002214 42 1 0.000000986 -0.000001513 0.000003041 43 1 0.000001458 -0.000002081 -0.000002134 44 1 -0.000000555 0.000000710 0.000004131 45 1 0.000001028 -0.000001405 -0.000002928 46 1 -0.000000637 0.000000886 -0.000001391 47 1 0.000000526 -0.000000745 -0.000003463 48 1 -0.000001086 0.000001545 -0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004131 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 Search for a local minimum. Step number 186 out of a maximum of 270 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 186 DE= 7.69D-11 DEPred=-1.79D-12 R=-4.30D+01 Trust test=-4.30D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.68601966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005342 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.941353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634561 2.626976 2 9 0 -3.562406 -1.015017 1.752410 3 9 0 -6.953948 -0.905627 -1.479356 4 8 0 -0.769883 0.274457 -1.204611 5 7 0 -2.137374 1.986086 0.763376 6 7 0 1.555965 -1.068992 0.257762 7 7 0 -1.854342 2.696436 -0.350175 8 7 0 -3.725151 3.485974 0.631394 9 7 0 8.612497 0.930493 -1.744919 10 6 0 -1.497534 -0.216560 -0.102418 11 6 0 -0.873327 -1.583173 0.304560 12 6 0 -1.380427 0.793590 1.067070 13 6 0 -2.971688 -0.418602 -0.466269 14 6 0 -0.802341 -2.536678 -0.889508 15 6 0 0.488944 -1.406917 0.914057 16 6 0 -3.934270 -0.801768 0.468421 17 6 0 -3.417874 -0.209585 -1.772299 18 6 0 2.655419 -0.964851 1.078217 19 6 0 -5.274553 -0.972033 0.160007 20 6 0 -4.752561 -0.369353 -2.133844 21 6 0 -3.259392 2.458838 1.324996 22 6 0 2.411239 -1.234771 2.402466 23 6 0 -5.660618 -0.748175 -1.155047 24 6 0 3.942464 -0.572231 0.491998 25 6 0 -2.835281 3.584359 -0.383819 26 6 0 5.139130 -0.645805 1.221789 27 6 0 3.981928 -0.108109 -0.832043 28 6 0 6.341870 -0.258873 0.652612 29 6 0 5.179319 0.279985 -1.413001 30 6 0 6.366947 0.207602 -0.670688 31 6 0 7.604564 0.605853 -1.262811 32 1 0 -1.531686 -2.009319 1.068486 33 1 0 -0.329702 1.063330 1.196430 34 1 0 -1.763232 0.383639 2.000283 35 1 0 -0.133369 -2.135578 -1.652297 36 1 0 -1.793931 -2.674841 -1.328526 37 1 0 -0.424931 -3.511888 -0.571115 38 1 0 -0.984563 1.224283 -1.279118 39 1 0 -2.686326 0.080472 -2.518301 40 1 0 -5.988807 -1.266248 0.920281 41 1 0 -5.089194 -0.205148 -3.151725 42 1 0 -3.685248 2.035920 2.223803 43 1 0 3.094481 -1.210470 3.240062 44 1 0 -2.900107 4.327755 -1.166229 45 1 0 5.136997 -1.019375 2.240769 46 1 0 3.056263 -0.054417 -1.394977 47 1 0 7.263716 -0.320104 1.221981 48 1 0 5.202779 0.640819 -2.436333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546366 4.266721 6.301647 0.000000 5 N 4.998348 3.466341 6.049069 2.944941 0.000000 6 N 2.562184 5.332411 8.686938 3.058261 4.819740 7 N 5.870410 4.594913 6.344753 2.787847 1.350814 8 N 7.094296 4.641344 5.845217 4.734803 2.188177 9 N 9.345413 12.815795 15.676610 9.420795 11.088983 10 C 3.816010 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106481 6.373019 2.395639 3.814176 12 C 3.593819 2.915782 6.358912 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952714 4.112560 6.391441 2.828926 4.996972 15 C 1.749286 4.155702 7.834306 2.983357 4.293334 16 C 5.234481 1.353657 3.594869 3.737732 3.329859 17 C 6.232844 3.618451 3.615814 2.751077 3.590306 18 C 2.536819 6.254471 9.944075 4.298824 5.637200 19 C 6.553967 2.338599 2.347826 4.869083 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558638 21 C 5.883516 3.513142 5.730075 4.167504 1.340835 22 C 1.712617 6.012928 10.143155 5.040666 5.809510 23 C 7.505222 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622846 11.078321 5.079525 6.601746 25 C 7.016856 5.123128 6.190605 3.986856 2.087488 26 C 4.703082 8.725515 12.393798 6.453738 7.751420 27 C 4.966723 8.026136 10.984008 4.781722 6.661596 28 C 6.077431 9.993798 13.481186 7.369583 8.772097 29 C 6.285475 9.386939 12.191237 5.952853 7.821853 30 C 6.759675 10.293603 13.391769 7.157086 8.805851 31 C 8.184273 11.679898 14.638366 8.381204 10.045687 32 H 2.797569 2.362247 6.091844 3.311034 4.052556 33 H 3.242687 3.883171 7.410618 2.565361 2.075257 34 H 3.292163 2.292315 6.380724 3.357084 2.058581 35 H 4.400379 4.960442 6.932747 2.532556 5.180697 36 H 4.822506 3.921057 5.456981 3.124482 5.120375 37 H 3.893444 4.634316 7.088410 3.854442 5.911095 38 H 5.145681 4.566169 6.341149 0.976631 2.465987 39 H 6.426526 4.495174 4.501600 2.331558 3.834333 40 H 6.972106 2.577398 2.611475 5.841756 5.043395 41 H 8.346438 5.199760 2.600922 4.762113 5.370545 42 H 5.779737 3.089582 5.748955 4.832818 2.128672 43 H 2.449531 6.823889 11.105709 6.073997 6.612432 44 H 7.958792 6.123913 6.627214 4.579144 3.128667 45 H 4.435732 8.713101 12.650819 6.959588 8.008243 46 H 4.892908 7.391589 10.046692 3.844970 5.982977 47 H 6.781245 10.861361 14.483854 8.413118 9.690682 48 H 7.109332 9.854737 12.292002 6.109341 8.119465 6 7 8 9 10 6 N 0.000000 7 N 5.116466 0.000000 8 N 6.984089 2.255388 0.000000 9 N 7.602849 10.706007 12.821657 0.000000 10 C 3.190647 2.945206 4.382866 10.306613 0.000000 11 C 2.483552 4.439157 5.825459 10.024956 1.556566 12 C 3.570236 2.419504 3.596731 10.381934 1.549781 13 C 4.631076 3.311405 4.125322 11.732363 1.531776 14 C 3.005318 5.364985 6.865005 10.069368 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529085 16 C 5.500769 4.151340 4.295930 12.857720 2.570215 17 C 5.440478 3.593330 4.419198 12.084302 2.544848 18 C 1.375788 5.981912 7.792379 6.859242 4.381879 19 C 6.831905 5.041408 4.743066 14.145618 3.860761 20 C 6.782829 4.580416 4.854448 13.433750 3.839952 21 C 6.064012 2.199277 1.324018 12.357264 3.507051 22 C 2.314893 6.420794 7.942128 7.768190 4.752863 23 C 7.360572 5.196239 4.986524 14.383591 4.326881 24 C 2.448881 6.707935 8.676449 5.391770 5.483923 25 C 6.430268 1.323549 1.353590 11.829929 4.039274 26 C 3.734636 7.908874 9.797736 4.832220 6.781084 27 C 2.827767 6.493051 8.628913 4.832619 5.528889 28 C 4.870019 8.770252 10.741007 3.509771 7.875794 29 C 4.211874 7.512737 9.682329 3.509992 6.822357 30 C 5.063325 8.595732 10.690817 2.592111 7.896386 31 C 6.457771 9.730074 11.842531 1.163507 9.212550 32 H 3.327924 4.925528 5.933007 10.929876 2.141534 33 H 2.997271 2.717268 4.209221 9.414462 2.165400 34 H 4.020396 3.298785 3.917584 11.044516 2.202768 35 H 2.764015 5.292034 7.051098 9.268201 2.818812 36 H 4.039414 5.459985 6.747335 11.021142 2.763030 37 H 3.252496 6.374583 7.829914 10.138426 3.497048 38 H 3.751718 1.945940 4.034367 9.612848 1.929712 39 H 5.198540 3.498033 4.753649 11.357115 2.708863 40 H 7.576373 5.866066 5.271737 15.004235 4.724330 41 H 7.518575 5.170313 5.458661 13.820461 4.711520 42 H 6.401258 3.227051 2.154069 12.969474 3.907821 43 H 3.358744 7.255657 8.681539 7.738363 5.765990 44 H 7.142073 2.102564 2.149591 12.017335 4.873367 45 H 4.093723 8.330609 10.071043 5.636204 7.081810 46 H 2.451899 5.724757 7.913793 5.653693 4.736462 47 H 5.836863 9.731914 11.644320 3.490802 8.861391 48 H 4.845705 7.640717 9.859705 3.491152 7.146779 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061281 0.000000 15 C 1.502776 2.891400 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829212 4.486604 17 C 3.560169 3.635873 1.395881 3.610498 4.890127 18 C 3.665094 4.402305 5.860730 4.277696 2.217203 19 C 4.445805 4.370859 2.449836 4.852863 5.828860 20 C 4.740003 4.792659 2.440234 4.674389 6.151391 21 C 4.803379 2.523903 3.401627 5.991353 5.400274 22 C 3.912923 4.502694 6.153996 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183831 6.521674 24 C 4.924325 5.525336 6.981932 5.317968 3.577938 25 C 5.570145 3.465555 4.006133 6.469595 6.135780 26 C 6.153829 6.678355 8.287734 6.582861 4.722100 27 C 5.200113 5.759734 6.970148 5.365676 4.115423 28 C 7.343976 7.804699 9.381885 7.655474 5.970185 29 C 6.561699 7.031700 8.235487 6.632337 5.500951 30 C 7.521938 7.961469 9.361838 7.679690 6.298334 31 C 8.895118 9.284054 10.655566 8.982812 7.708570 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617640 34 H 2.745134 1.088800 2.861440 4.219296 3.075431 35 H 2.163787 4.186900 3.522885 1.090986 2.739414 36 H 2.169382 4.235550 2.687231 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728867 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162141 5.049916 3.426957 5.638153 6.479281 41 H 5.623023 5.705319 3.426524 5.378733 7.006458 42 H 4.968725 2.862449 3.710840 6.237989 5.567086 43 H 4.949705 5.363110 7.152786 5.830728 3.498245 44 H 6.419512 4.448301 4.798227 7.183150 6.978519 45 H 6.339618 6.865946 8.569699 6.883064 4.849201 46 H 4.546119 5.144416 6.109937 4.615836 3.708373 47 H 8.285437 8.716967 10.374169 8.627448 6.868298 48 H 7.026926 7.458939 8.474988 6.967827 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619852 6.751352 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438129 4.091312 6.838680 4.145956 4.710817 22 C 6.647819 7.242805 1.373359 8.010559 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880113 7.709288 1.467749 9.231655 9.085134 25 C 4.601325 4.081825 7.278781 5.196778 4.729734 26 C 9.105958 9.076187 2.508231 10.472755 10.449031 27 C 8.052239 7.459989 2.478453 9.349490 8.834830 28 C 10.292119 10.056601 3.777495 11.648714 11.439534 29 C 9.368428 8.618614 3.758438 10.645438 9.979153 30 C 10.413043 9.855471 4.267172 11.730563 11.230190 31 C 11.752585 11.064297 5.695749 13.053191 12.426112 32 H 2.755116 3.855750 4.315421 3.988778 4.828917 33 H 4.123287 4.468833 3.610878 5.446873 5.718828 34 H 2.909501 4.161987 4.710956 4.189731 5.156947 35 H 4.552289 3.809438 4.074757 5.574052 4.968739 36 H 3.364293 2.985233 5.339775 4.150905 3.836314 37 H 4.554212 4.615816 4.323916 5.523064 5.571896 38 H 3.982404 2.867090 4.857860 5.029801 4.179479 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346020 4.591581 7.107817 3.979061 5.090539 43 H 7.566529 8.278666 2.219612 8.921005 9.547901 44 H 5.482115 4.606828 7.994567 5.956900 5.141079 45 H 9.245347 9.484001 2.740935 10.617541 10.833426 46 H 7.273125 6.486979 2.665757 8.524230 7.850022 47 H 11.233643 11.093885 4.655401 12.600039 12.476173 48 H 9.695582 8.687910 4.628097 10.914062 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711839 8.834452 0.000000 24 C 7.857989 2.536434 9.744890 0.000000 25 C 2.089669 7.649403 5.229547 7.998883 0.000000 26 C 8.954588 3.030226 11.058679 1.403573 9.168615 27 C 7.979897 3.768087 9.669162 1.403586 7.765923 28 C 10.001115 4.411829 12.147706 2.425106 10.003236 29 C 9.135419 4.951216 10.891643 2.425923 8.729944 30 C 10.085496 5.212710 12.075199 2.799660 9.806416 31 C 11.320594 6.617612 13.334544 4.228264 10.891946 32 H 4.797415 4.233921 4.856198 5.688926 5.924338 33 H 3.247623 3.774725 6.101611 4.628464 3.889820 34 H 2.645932 4.495242 5.140693 5.978593 4.132534 35 H 6.304360 4.871097 5.720369 4.863586 6.451902 36 H 5.961830 5.803236 4.323587 6.375069 6.415175 37 H 6.875971 4.698011 5.949076 5.370841 7.496772 38 H 3.671564 5.579648 5.076561 5.535333 3.129964 39 H 4.555871 7.206176 3.375134 7.309499 4.105536 40 H 4.635705 8.529867 2.164046 9.964699 5.930749 41 H 5.521415 9.389656 2.146654 9.745887 5.205937 42 H 1.080771 6.920729 4.803113 8.245216 3.149571 43 H 7.583074 1.081193 9.807265 2.945892 8.443044 44 H 3.134987 8.478660 5.778028 8.577900 1.081206 45 H 9.134328 2.739032 11.322260 2.164496 9.572881 46 H 7.321353 4.028631 8.747736 2.148059 6.998102 47 H 10.884343 5.077075 13.148076 3.409862 10.945920 48 H 9.437220 5.892751 11.026531 3.411013 8.802707 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729739 4.906844 6.823037 6.145899 7.004534 34 H 7.021995 6.424231 8.241463 7.736941 8.559491 35 H 6.187006 4.660377 7.124840 5.840964 6.979123 36 H 7.660838 6.339965 8.715106 7.573926 8.679928 37 H 6.510585 5.574424 7.607182 6.818702 7.744297 38 H 6.873964 5.161509 7.720619 6.237232 7.446377 39 H 8.703649 6.880743 9.574871 7.945430 9.240756 40 H 11.149298 10.189577 12.374654 11.513561 12.544643 41 H 11.132853 9.363524 12.047618 10.425971 11.728984 42 H 9.277140 8.527640 10.405663 9.741160 10.619202 43 H 2.927946 4.311010 4.259809 5.312156 5.292819 44 H 9.750296 8.194570 10.476616 9.040048 10.153793 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319238 3.301864 0.000000 34 H 9.922336 2.578392 1.778530 0.000000 35 H 8.218440 3.061681 4.287983 4.726970 0.000000 36 H 9.954847 2.501471 4.742709 4.520643 1.775697 37 H 9.050251 2.484132 4.905702 4.855746 1.774315 38 H 8.611378 4.033208 2.565752 3.473827 3.486038 39 H 10.380496 4.308765 4.507650 4.621863 3.489760 40 H 13.894258 4.521067 6.126065 4.663049 6.454460 41 H 12.859130 5.806985 6.570255 6.160510 5.525852 42 H 11.902161 4.726155 3.641582 2.544433 6.711288 43 H 6.626896 5.172555 4.590385 5.260761 5.933803 44 H 11.144954 6.857481 4.779709 5.184143 7.047395 45 H 4.583157 6.842921 5.942482 7.045526 6.646700 46 H 4.597876 5.562335 4.407892 5.911618 3.817224 47 H 2.673530 8.957461 7.718454 9.087727 8.140902 48 H 2.673378 8.041145 6.632030 8.262869 6.066100 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982548 4.821387 0.000000 39 H 3.131084 4.670170 2.395803 0.000000 40 H 4.963694 6.182547 6.006876 4.954179 0.000000 41 H 4.503576 6.272912 4.732645 2.501316 4.303076 42 H 6.195756 7.015655 4.496988 5.225818 4.232005 43 H 6.849303 5.675197 6.556646 8.260932 9.375000 44 H 7.091285 8.242613 3.648780 4.462423 6.722088 45 H 7.969830 6.712254 7.409257 9.222948 11.206612 46 H 5.513205 4.975095 4.239903 5.852980 9.415002 47 H 9.700043 8.515749 8.756410 10.637363 13.289679 48 H 7.821431 7.238449 6.321612 7.909404 11.838723 41 42 43 44 45 41 H 0.000000 42 H 5.990805 0.000000 43 H 10.432552 7.585286 0.000000 44 H 5.411239 4.166686 9.274828 0.000000 45 H 11.589518 9.336333 2.281880 10.236917 0.000000 46 H 8.334108 7.931775 4.777187 7.398251 4.298749 47 H 13.104842 11.244301 4.716770 11.428448 2.459643 48 H 10.351432 10.132136 6.331955 8.992409 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053415484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510765988 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000997 -0.000001663 -0.000001583 2 9 0.000000629 -0.000001155 0.000000842 3 9 -0.000000751 0.000000854 0.000002592 4 8 -0.000000506 0.000000570 0.000000289 5 7 0.000000430 -0.000000831 0.000002600 6 7 0.000000346 0.000000114 -0.000001386 7 7 -0.000000184 0.000000161 0.000002644 8 7 0.000000692 -0.000000158 0.000003917 9 7 -0.000000895 0.000001186 -0.000003240 10 6 0.000000135 -0.000000220 0.000000770 11 6 0.000000031 0.000000129 -0.000000589 12 6 0.000000680 -0.000000505 0.000001261 13 6 -0.000000319 0.000000300 0.000000695 14 6 -0.000000354 0.000000305 -0.000001351 15 6 0.000000552 -0.000000794 -0.000000634 16 6 0.000000071 -0.000000448 0.000001615 17 6 -0.000000782 0.000001060 0.000001495 18 6 -0.000000007 -0.000000939 -0.000002007 19 6 0.000000349 -0.000000149 0.000002015 20 6 -0.000001028 0.000001317 0.000001978 21 6 0.000000732 -0.000001147 0.000002804 22 6 0.000001219 -0.000001577 -0.000001666 23 6 -0.000000386 0.000000835 0.000001854 24 6 0.000000446 -0.000000233 -0.000002007 25 6 -0.000000913 0.000000454 0.000003648 26 6 0.000000864 -0.000000786 -0.000002655 27 6 -0.000000411 0.000000720 -0.000002266 28 6 0.000000104 -0.000000558 -0.000002645 29 6 -0.000000722 0.000000869 -0.000002054 30 6 -0.000000321 0.000000573 -0.000002911 31 6 -0.000000430 0.000000775 -0.000003021 32 1 0.000000581 -0.000000671 -0.000000586 33 1 0.000000529 -0.000000735 0.000000940 34 1 0.000000849 -0.000001404 0.000000970 35 1 -0.000000689 0.000001090 -0.000001284 36 1 -0.000000543 0.000000848 -0.000000843 37 1 -0.000000256 0.000000403 -0.000002007 38 1 -0.000000579 0.000000879 0.000001303 39 1 -0.000001066 0.000001561 0.000001354 40 1 0.000000393 -0.000000648 0.000001935 41 1 -0.000001446 0.000001979 0.000002138 42 1 0.000001001 -0.000001326 0.000002891 43 1 0.000001544 -0.000002039 -0.000002160 44 1 -0.000000482 0.000000717 0.000004063 45 1 0.000000990 -0.000001449 -0.000002949 46 1 -0.000000571 0.000000896 -0.000001363 47 1 0.000000604 -0.000000771 -0.000003422 48 1 -0.000001130 0.000001613 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004063 RMS 0.000001423 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 0.000000102 Search for a local minimum. Step number 187 out of a maximum of 270 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 187 DE= 1.36D-11 DEPred=-1.94D-11 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.19717258D-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: 0.35597 0.64403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003439 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -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 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.771140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634602 2.626969 2 9 0 -3.562400 -1.014998 1.752420 3 9 0 -6.953962 -0.905610 -1.479324 4 8 0 -0.769886 0.274425 -1.204635 5 7 0 -2.137347 1.986084 0.763349 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350213 8 7 0 -3.725100 3.485999 0.631379 9 7 0 8.612476 0.930563 -1.744891 10 6 0 -1.497533 -0.216575 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380409 0.793584 1.067048 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802350 -2.536703 -0.889503 15 6 0 0.488938 -1.406936 0.914055 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274556 -0.972014 0.160028 20 6 0 -4.752575 -0.369363 -2.133833 21 6 0 -3.259348 2.458861 1.324983 22 6 0 2.411235 -1.234806 2.402463 23 6 0 -5.660628 -0.748166 -1.155026 24 6 0 3.942455 -0.572231 0.492002 25 6 0 -2.835247 3.584359 -0.383850 26 6 0 5.139125 -0.645833 1.221784 27 6 0 3.981911 -0.108065 -0.832024 28 6 0 6.341862 -0.258884 0.652613 29 6 0 5.179300 0.280046 -1.412975 30 6 0 6.366932 0.207637 -0.670671 31 6 0 7.604546 0.605907 -1.262787 32 1 0 -1.531695 -2.009325 1.068486 33 1 0 -0.329681 1.063316 1.196400 34 1 0 -1.763213 0.383644 2.000266 35 1 0 -0.133372 -2.135614 -1.652292 36 1 0 -1.793940 -2.674861 -1.328523 37 1 0 -0.424951 -3.511914 -0.571101 38 1 0 -0.984560 1.224252 -1.279148 39 1 0 -2.686337 0.080440 -2.518308 40 1 0 -5.988809 -1.266215 0.920310 41 1 0 -5.089213 -0.205165 -3.151713 42 1 0 -3.685196 2.035961 2.223801 43 1 0 3.094480 -1.210512 3.240058 44 1 0 -2.900072 4.327749 -1.166267 45 1 0 5.136996 -1.019439 2.240750 46 1 0 3.056244 -0.054352 -1.394951 47 1 0 7.263711 -0.320136 1.221975 48 1 0 5.202755 0.640916 -2.436295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546384 4.266723 6.301646 0.000000 5 N 4.998367 3.466343 6.049071 2.944942 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819714 7 N 5.870434 4.594913 6.344750 2.787847 1.350815 8 N 7.094313 4.641355 5.845242 4.734812 2.188177 9 N 9.345412 12.815772 15.676609 9.420781 11.088917 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593838 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112568 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254459 9.944074 4.298828 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513153 5.730094 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040681 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079523 6.601711 25 C 7.016878 5.123133 6.190614 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751400 27 C 4.966722 8.026115 10.984007 4.781706 6.661531 28 C 6.077430 9.993783 13.481185 7.369583 8.772066 29 C 6.285473 9.386916 12.191236 5.952836 7.821782 30 C 6.759674 10.293582 13.391768 7.157077 8.805796 31 C 8.184272 11.679876 14.638366 8.381192 10.045626 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242711 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960451 6.932768 2.532555 5.180698 36 H 4.822498 3.921072 5.456997 3.124471 5.120377 37 H 3.893425 4.634321 7.088419 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779747 3.089600 5.748983 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074014 6.612437 44 H 7.958815 6.123917 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959599 8.008243 46 H 4.892907 7.391565 10.046691 3.844943 5.982895 47 H 6.781244 10.861348 14.483854 8.413122 9.690660 48 H 7.109330 9.854711 12.292002 6.109316 8.119378 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705943 12.821571 0.000000 10 C 3.190637 2.945205 4.382875 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570210 2.419505 3.596732 10.381884 1.549781 13 C 4.631071 3.311404 4.125341 11.732351 1.531776 14 C 3.005327 5.364983 6.865019 10.069388 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151338 4.295948 12.857704 2.570216 17 C 5.440478 3.593330 4.419222 12.084299 2.544848 18 C 1.375787 5.981900 7.792356 6.859242 4.381874 19 C 6.831901 5.041405 4.743087 14.145607 3.860762 20 C 6.782831 4.580414 4.854475 13.433751 3.839953 21 C 6.063985 2.199277 1.324018 12.357185 3.507059 22 C 2.314894 6.420804 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986549 14.383587 4.326882 24 C 2.448881 6.707907 8.676407 5.391770 5.483913 25 C 6.430247 1.323550 1.353589 11.829853 4.039280 26 C 3.734635 7.908863 9.797709 4.832220 6.781079 27 C 2.827770 6.492987 8.628839 4.832619 5.528868 28 C 4.870018 8.770228 10.740965 3.509771 7.875785 29 C 4.211876 7.512666 9.682244 3.509991 6.822335 30 C 5.063325 8.595681 10.690748 2.592111 7.896370 31 C 6.457771 9.730016 11.842452 1.163507 9.212532 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997238 2.717272 4.209218 9.414403 2.165401 34 H 4.020370 3.298785 3.917583 11.044467 2.202767 35 H 2.764021 5.292034 7.051113 9.268219 2.818814 36 H 4.039420 5.459980 6.747354 11.021159 2.763028 37 H 3.252514 6.374582 7.829926 10.138465 3.497047 38 H 3.751708 1.945940 4.034374 9.612818 1.929712 39 H 5.198541 3.498033 4.753671 11.357115 2.708862 40 H 7.576368 5.866062 5.271755 15.004221 4.724331 41 H 7.518578 5.170311 5.458689 13.820467 4.711520 42 H 6.401232 3.227051 2.154068 12.969393 3.907831 43 H 3.358744 7.255673 8.681537 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017256 4.873371 45 H 4.093719 8.330619 10.071037 5.636205 7.081812 46 H 2.451903 5.724672 7.913705 5.653692 4.736434 47 H 5.836862 9.731901 11.644287 3.490803 8.861386 48 H 4.845708 7.640625 9.859600 3.491151 7.146752 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402287 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521674 24 C 4.924325 5.525306 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153827 6.678337 8.287731 6.582861 4.722098 27 C 5.200115 5.759681 6.970136 5.365701 4.115425 28 C 7.343975 7.804673 9.381880 7.655479 5.970184 29 C 6.561701 7.031644 8.235474 6.632364 5.500952 30 C 7.521938 7.961425 9.361829 7.679707 6.298334 31 C 8.895119 9.284006 10.655556 8.982831 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638165 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710861 6.238006 5.567080 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978520 45 H 6.339614 6.865945 8.569699 6.883052 4.849197 46 H 4.546124 5.144349 6.109921 4.615874 3.708376 47 H 8.285435 8.716948 10.374166 8.627448 6.868296 48 H 7.026930 7.458872 8.474972 6.967863 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091331 6.838655 4.145973 4.710837 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085136 25 C 4.601332 4.081838 7.278766 5.196785 4.729747 26 C 9.105951 9.076190 2.508231 10.472749 10.449035 27 C 8.052224 7.459986 2.478453 9.349480 8.834830 28 C 10.292110 10.056603 3.777494 11.648707 11.439537 29 C 9.368412 8.618610 3.758438 10.645427 9.979154 30 C 10.413030 9.855470 4.267171 11.730553 11.230191 31 C 11.752570 11.064295 5.695749 13.053181 12.426114 32 H 2.755114 3.855745 4.315420 3.988775 4.828912 33 H 4.123287 4.468835 3.610855 5.446873 5.718830 34 H 2.909498 4.161984 4.710935 4.189727 5.156944 35 H 4.552303 3.809454 4.074757 5.574069 4.968758 36 H 3.364308 2.985234 5.339777 4.150923 3.836321 37 H 4.554217 4.615819 4.323926 5.523071 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591603 7.107788 3.979088 5.090565 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482120 4.606839 7.994554 5.956905 5.141090 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273107 6.486973 2.665757 8.524218 7.850021 47 H 11.233635 11.093888 4.655401 12.600033 12.476177 48 H 9.695564 8.687904 4.628098 10.914050 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857947 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229557 7.998849 0.000000 26 C 8.954559 3.030227 11.058678 1.403573 9.168598 27 C 7.979826 3.768086 9.669158 1.403586 7.765855 28 C 10.001073 4.411828 12.147704 2.425106 10.003205 29 C 9.135340 4.951214 10.891639 2.425923 8.729865 30 C 10.085431 5.212708 12.075196 2.799659 9.806356 31 C 11.320521 6.617610 13.334541 4.228263 10.891877 32 H 4.797423 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628426 3.889821 34 H 2.645932 4.495238 5.140690 5.978562 4.132535 35 H 6.304371 4.871090 5.720388 4.863592 6.451912 36 H 5.961847 5.803233 4.323601 6.375076 6.415182 37 H 6.875980 4.698006 5.949083 5.370862 7.496778 38 H 3.671569 5.579663 5.076559 5.535322 3.129969 39 H 4.555888 7.206185 3.375134 7.309502 4.105549 40 H 4.635721 8.529859 2.164046 9.964690 5.930755 41 H 5.521436 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920716 4.803141 8.245171 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478669 5.778036 8.577869 1.081206 45 H 9.134320 2.739033 11.322259 2.164496 9.572886 46 H 7.321269 4.028630 8.747731 2.148060 6.998015 47 H 10.884310 5.077075 13.148075 3.409861 10.945899 48 H 9.437125 5.892749 11.026526 3.411013 8.802605 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729718 4.906778 6.823006 6.145830 7.004482 34 H 7.021975 6.424181 8.241435 7.736888 8.559447 35 H 6.187002 4.660403 7.124841 5.840991 6.979137 36 H 7.660836 6.339985 8.715109 7.573948 8.679942 37 H 6.510591 5.574469 7.607197 6.818750 7.744330 38 H 6.873965 5.161475 7.720612 6.237195 7.446353 39 H 8.703655 6.880743 9.574877 7.945430 9.240759 40 H 11.149290 10.189565 12.374644 11.513548 12.544631 41 H 11.132860 9.363529 12.047625 10.425978 11.728991 42 H 9.277107 8.527570 10.405616 9.741082 10.619135 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750282 8.194502 10.476587 9.039968 10.153734 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319182 3.301866 0.000000 34 H 9.922290 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954863 2.501473 4.742706 4.520645 1.775697 37 H 9.050287 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621861 3.489772 40 H 13.894245 4.521065 6.126064 4.663046 6.454477 41 H 12.859137 5.806980 6.570257 6.160508 5.525872 42 H 11.902086 4.726167 3.641576 2.544433 6.711303 43 H 6.626892 5.172554 4.590393 5.260760 5.933795 44 H 11.144884 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942482 7.045520 6.646684 46 H 4.597876 5.562340 4.407808 5.911557 3.817267 47 H 2.673530 8.957459 7.718432 9.087706 8.140897 48 H 2.673378 8.041149 6.631949 8.262806 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195780 7.015668 4.496994 5.225837 4.232031 43 H 6.849299 5.675189 6.556665 8.260942 9.374991 44 H 7.091290 8.242619 3.648784 4.462436 6.722092 45 H 7.969819 6.712242 7.409269 9.222955 11.206604 46 H 5.513235 4.975156 4.239851 5.852977 9.414989 47 H 9.700042 8.515755 8.756410 10.637370 13.289670 48 H 7.821462 7.238509 6.321561 7.909401 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411252 4.166685 9.274841 0.000000 45 H 11.589523 9.336318 2.281884 10.236926 0.000000 46 H 8.334112 7.931695 4.777183 7.398163 4.298749 47 H 13.104850 11.244262 4.716770 11.428430 2.459644 48 H 10.351438 10.132044 6.331950 8.992303 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055511838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512863015 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3333 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001242 -0.000001679 -0.000001306 2 9 0.000000782 -0.000001164 0.000000985 3 9 -0.000000715 0.000000882 0.000002557 4 8 -0.000000529 0.000000748 0.000000529 5 7 0.000000178 -0.000000446 0.000002324 6 7 0.000000325 -0.000000130 -0.000001437 7 7 -0.000000110 0.000000174 0.000002675 8 7 0.000000205 -0.000000468 0.000004042 9 7 -0.000000856 0.000001114 -0.000003228 10 6 -0.000000139 0.000000023 0.000000596 11 6 0.000000041 -0.000000198 -0.000000694 12 6 0.000000492 -0.000000648 0.000001167 13 6 -0.000000296 0.000000233 0.000001066 14 6 -0.000000390 0.000000528 -0.000001249 15 6 0.000000395 -0.000000626 -0.000000992 16 6 0.000000263 -0.000000296 0.000001121 17 6 -0.000000654 0.000001095 0.000001613 18 6 0.000000452 -0.000000707 -0.000001761 19 6 0.000000166 -0.000000155 0.000001843 20 6 -0.000000946 0.000001340 0.000001880 21 6 0.000000745 -0.000001035 0.000003059 22 6 0.000001081 -0.000001534 -0.000001863 23 6 -0.000000494 0.000000679 0.000002182 24 6 0.000000264 -0.000000300 -0.000002099 25 6 -0.000000145 0.000000254 0.000003478 26 6 0.000000473 -0.000000770 -0.000002704 27 6 -0.000000408 0.000000510 -0.000001790 28 6 0.000000272 -0.000000458 -0.000002807 29 6 -0.000000774 0.000000908 -0.000002209 30 6 -0.000000406 0.000000421 -0.000002686 31 6 -0.000000211 0.000000958 -0.000003174 32 1 0.000000534 -0.000000712 -0.000000558 33 1 0.000000550 -0.000000783 0.000000870 34 1 0.000000924 -0.000001306 0.000001043 35 1 -0.000000717 0.000001050 -0.000001276 36 1 -0.000000550 0.000000832 -0.000000862 37 1 -0.000000224 0.000000348 -0.000002026 38 1 -0.000000557 0.000000807 0.000001248 39 1 -0.000001145 0.000001588 0.000001284 40 1 0.000000427 -0.000000643 0.000001904 41 1 -0.000001430 0.000001984 0.000002158 42 1 0.000001004 -0.000001416 0.000002926 43 1 0.000001450 -0.000002071 -0.000002182 44 1 -0.000000548 0.000000747 0.000004087 45 1 0.000001035 -0.000001400 -0.000002953 46 1 -0.000000599 0.000000888 -0.000001393 47 1 0.000000611 -0.000000741 -0.000003440 48 1 -0.000001070 0.000001573 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004087 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000046 Search for a local minimum. Step number 188 out of a maximum of 270 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 188 DE= -4.91D-11 DEPred=-3.77D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.77464292D-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: 0.67044 0.32956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001290 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.169555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634588 2.626971 2 9 0 -3.562402 -1.015007 1.752416 3 9 0 -6.953959 -0.905617 -1.479334 4 8 0 -0.769886 0.274436 -1.204628 5 7 0 -2.137357 1.986085 0.763358 6 7 0 1.555960 -1.068994 0.257762 7 7 0 -1.854330 2.696425 -0.350201 8 7 0 -3.725116 3.485993 0.631388 9 7 0 8.612485 0.930537 -1.744900 10 6 0 -1.497534 -0.216570 -0.102428 11 6 0 -0.873331 -1.583183 0.304557 12 6 0 -1.380416 0.793586 1.067055 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802346 -2.536694 -0.889506 15 6 0 0.488940 -1.406929 0.914055 16 6 0 -3.934270 -0.801763 0.468428 17 6 0 -3.417882 -0.209596 -1.772299 18 6 0 2.655414 -0.964861 1.078217 19 6 0 -5.274555 -0.972023 0.160021 20 6 0 -4.752571 -0.369359 -2.133837 21 6 0 -3.259362 2.458855 1.324990 22 6 0 2.411236 -1.234794 2.402463 23 6 0 -5.660625 -0.748170 -1.155032 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835259 3.584360 -0.383838 26 6 0 5.139126 -0.645821 1.221787 27 6 0 3.981918 -0.108083 -0.832032 28 6 0 6.341865 -0.258878 0.652614 29 6 0 5.179308 0.280022 -1.412985 30 6 0 6.366938 0.207624 -0.670676 31 6 0 7.604554 0.605887 -1.262795 32 1 0 -1.531691 -2.009323 1.068485 33 1 0 -0.329689 1.063321 1.196410 34 1 0 -1.763220 0.383641 2.000270 35 1 0 -0.133370 -2.135601 -1.652294 36 1 0 -1.793936 -2.674854 -1.328526 37 1 0 -0.424943 -3.511905 -0.571107 38 1 0 -0.984562 1.224263 -1.279139 39 1 0 -2.686335 0.080452 -2.518306 40 1 0 -5.988808 -1.266229 0.920300 41 1 0 -5.089209 -0.205158 -3.151716 42 1 0 -3.685211 2.035950 2.223805 43 1 0 3.094480 -1.210498 3.240059 44 1 0 -2.900086 4.327753 -1.166252 45 1 0 5.136995 -1.019412 2.240759 46 1 0 3.056252 -0.054379 -1.394962 47 1 0 7.263712 -0.320120 1.221980 48 1 0 5.202765 0.640877 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998360 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332404 8.686939 3.058259 4.819723 7 N 5.870426 4.594914 6.344750 2.787848 1.350815 8 N 7.094307 4.641355 5.845239 4.734811 2.188177 9 N 9.345413 12.815780 15.676612 9.420788 11.088942 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593832 2.915783 6.358913 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112565 6.391451 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615815 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298828 5.637187 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358401 4.140010 4.558640 21 C 5.883524 3.513153 5.730092 4.167510 1.340834 22 C 1.712617 6.012921 10.143154 5.040677 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622835 11.078321 5.079526 6.601724 25 C 7.016871 5.123133 6.190613 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751406 27 C 4.966722 8.026123 10.984009 4.781714 6.661556 28 C 6.077430 9.993788 13.481187 7.369584 8.772076 29 C 6.285474 9.386925 12.191239 5.952844 7.821809 30 C 6.759674 10.293590 13.391770 7.157082 8.805817 31 C 8.184273 11.679884 14.638368 8.381198 10.045649 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242703 3.883172 7.410619 2.565365 2.075257 34 H 3.292172 2.292314 6.380721 3.357084 2.058581 35 H 4.400371 4.960448 6.932763 2.532555 5.180698 36 H 4.822501 3.921067 5.456993 3.124474 5.120377 37 H 3.893431 4.634318 7.088417 3.854441 5.911095 38 H 5.145696 4.566170 6.341148 0.976631 2.465989 39 H 6.426531 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346440 5.199761 2.600923 4.762112 5.370548 42 H 5.779743 3.089599 5.748979 4.832825 2.128672 43 H 2.449532 6.823882 11.105707 6.074010 6.612436 44 H 7.958808 6.123918 6.627222 4.579148 3.128667 45 H 4.435731 8.713093 12.650818 6.959596 8.008240 46 H 4.892908 7.391575 10.046693 3.844955 5.982927 47 H 6.781244 10.861352 14.483855 8.413122 9.690666 48 H 7.109331 9.854721 12.292005 6.109327 8.119412 6 7 8 9 10 6 N 0.000000 7 N 5.116452 0.000000 8 N 6.984072 2.255388 0.000000 9 N 7.602850 10.705968 12.821602 0.000000 10 C 3.190641 2.945205 4.382874 10.306602 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570219 2.419505 3.596732 10.381903 1.549781 13 C 4.631074 3.311404 4.125338 11.732357 1.531776 14 C 3.005324 5.364984 6.865017 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151339 4.295946 12.857711 2.570216 17 C 5.440479 3.593329 4.419218 12.084303 2.544848 18 C 1.375787 5.981905 7.792363 6.859242 4.381876 19 C 6.831903 5.041406 4.743085 14.145612 3.860761 20 C 6.782831 4.580414 4.854470 13.433753 3.839953 21 C 6.063994 2.199277 1.324018 12.357213 3.507058 22 C 2.314894 6.420802 7.942125 7.768189 4.752867 23 C 7.360572 5.196236 4.986545 14.383590 4.326882 24 C 2.448881 6.707918 8.676421 5.391770 5.483917 25 C 6.430254 1.323550 1.353589 11.829882 4.039279 26 C 3.734636 7.908867 9.797716 4.832220 6.781081 27 C 2.827768 6.493013 8.628867 4.832619 5.528877 28 C 4.870019 8.770237 10.740978 3.509772 7.875789 29 C 4.211875 7.512694 9.682276 3.509991 6.822344 30 C 5.063325 8.595701 10.690773 2.592111 7.896377 31 C 6.457771 9.730039 11.842481 1.163507 9.212540 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997249 2.717272 4.209218 9.414425 2.165401 34 H 4.020378 3.298785 3.917583 11.044485 2.202767 35 H 2.764019 5.292034 7.051111 9.268212 2.818814 36 H 4.039417 5.459982 6.747352 11.021152 2.763029 37 H 3.252508 6.374583 7.829924 10.138450 3.497048 38 H 3.751712 1.945940 4.034374 9.612831 1.929712 39 H 5.198542 3.498032 4.753667 11.357118 2.708862 40 H 7.576370 5.866064 5.271754 15.004227 4.724330 41 H 7.518578 5.170311 5.458684 13.820468 4.711520 42 H 6.401240 3.227051 2.154068 12.969421 3.907830 43 H 3.358744 7.255669 8.681536 7.738361 5.765995 44 H 7.142061 2.102564 2.149592 12.017287 4.873371 45 H 4.093720 8.330614 10.071035 5.636205 7.081811 46 H 2.451901 5.724707 7.913740 5.653692 4.736446 47 H 5.836862 9.731906 11.644296 3.490803 8.861388 48 H 4.845706 7.640662 9.859641 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402293 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852871 5.828859 20 C 4.740004 4.792660 2.440234 4.674396 6.151393 21 C 4.803384 2.523903 3.401641 5.991363 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183840 6.521675 24 C 4.924325 5.525317 6.981929 5.317974 3.577938 25 C 5.570148 3.465556 4.006141 6.469602 6.135780 26 C 6.153828 6.678343 8.287733 6.582861 4.722099 27 C 5.200115 5.759701 6.970142 5.365691 4.115424 28 C 7.343975 7.804682 9.381883 7.655477 5.970184 29 C 6.561701 7.031665 8.235480 6.632353 5.500952 30 C 7.521938 7.961441 9.361834 7.679700 6.298334 31 C 8.895119 9.284024 10.655561 8.982824 7.708571 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219294 3.075424 35 H 2.163787 4.186899 3.522894 1.090987 2.739413 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623024 5.705319 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710858 6.238003 5.567082 43 H 4.949706 5.363114 7.152789 5.830725 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978521 45 H 6.339616 6.865943 8.569699 6.883057 4.849198 46 H 4.546122 5.144375 6.109928 4.615859 3.708375 47 H 8.285436 8.716954 10.374167 8.627448 6.868297 48 H 7.026929 7.458898 8.474980 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751355 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091327 6.838662 4.145971 4.710834 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709290 1.467750 9.231651 9.085137 25 C 4.601332 4.081835 7.278772 5.196785 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052230 7.459989 2.478453 9.349484 8.834832 28 C 10.292113 10.056604 3.777495 11.648710 11.439538 29 C 9.368419 8.618614 3.758438 10.645432 9.979156 30 C 10.413035 9.855472 4.267171 11.730558 11.230193 31 C 11.752577 11.064298 5.695750 13.053186 12.426116 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610863 5.446874 5.718829 34 H 2.909499 4.161984 4.710942 4.189728 5.156944 35 H 4.552299 3.809450 4.074757 5.574064 4.968754 36 H 3.364304 2.985235 5.339776 4.150918 3.836320 37 H 4.554215 4.615819 4.323922 5.523069 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869912 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346041 4.591599 7.107796 3.979085 5.090561 43 H 7.566526 8.278670 2.219612 8.921001 9.547904 44 H 5.482121 4.606837 7.994560 5.956906 5.141088 45 H 9.245343 9.484004 2.740934 10.617537 10.833428 46 H 7.273115 6.486978 2.665757 8.524224 7.850024 47 H 11.233638 11.093888 4.655402 12.600035 12.476177 48 H 9.695572 8.687909 4.628098 10.914056 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857961 2.536434 9.744890 0.000000 25 C 2.089669 7.649408 5.229556 7.998862 0.000000 26 C 8.954566 3.030226 11.058679 1.403573 9.168604 27 C 7.979852 3.768087 9.669161 1.403586 7.765882 28 C 10.001085 4.411828 12.147706 2.425106 10.003216 29 C 9.135369 4.951215 10.891642 2.425923 8.729896 30 C 10.085453 5.212709 12.075198 2.799659 9.806379 31 C 11.320547 6.617611 13.334544 4.228264 10.891904 32 H 4.797421 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774727 6.101612 4.628440 3.889821 34 H 2.645932 4.495239 5.140690 5.978572 4.132535 35 H 6.304369 4.871092 5.720384 4.863590 6.451910 36 H 5.961844 5.803234 4.323598 6.375073 6.415181 37 H 6.875979 4.698007 5.949081 5.370854 7.496778 38 H 3.671569 5.579659 5.076560 5.535327 3.129969 39 H 4.555884 7.206183 3.375134 7.309503 4.105546 40 H 4.635720 8.529861 2.164046 9.964693 5.930755 41 H 5.521432 9.389661 2.146654 9.745893 5.205948 42 H 1.080770 6.920719 4.803137 8.245185 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443051 44 H 3.134987 8.478667 5.778036 8.577881 1.081206 45 H 9.134318 2.739032 11.322260 2.164496 9.572882 46 H 7.321302 4.028631 8.747735 2.148060 6.998050 47 H 10.884319 5.077075 13.148076 3.409862 10.945905 48 H 9.437161 5.892750 11.026530 3.411013 8.802646 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729725 4.906803 6.823016 6.145856 7.004501 34 H 7.021981 6.424200 8.241445 7.736908 8.559463 35 H 6.187003 4.660392 7.124841 5.840980 6.979131 36 H 7.660837 6.339977 8.715108 7.573939 8.679937 37 H 6.510589 5.574451 7.607192 6.818731 7.744317 38 H 6.873965 5.161489 7.720616 6.237211 7.446364 39 H 8.703655 6.880746 9.574877 7.945433 9.240760 40 H 11.149292 10.189570 12.374647 11.513554 12.544636 41 H 11.132859 9.363530 12.047625 10.425978 11.728992 42 H 9.277115 8.527595 10.405629 9.741110 10.619157 43 H 2.927945 4.311008 4.259808 5.312153 5.292816 44 H 9.750287 8.194529 10.476598 9.040000 10.153757 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319203 3.301865 0.000000 34 H 9.922307 2.578392 1.778530 0.000000 35 H 8.218450 3.061681 4.287978 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050274 2.484131 4.905698 4.855744 1.774315 38 H 8.611363 4.033207 2.565756 3.473827 3.486038 39 H 10.380500 4.308761 4.507652 4.621860 3.489770 40 H 13.894251 4.521066 6.126065 4.663046 6.454472 41 H 12.859138 5.806982 6.570257 6.160508 5.525868 42 H 11.902111 4.726166 3.641576 2.544433 6.711301 43 H 6.626893 5.172554 4.590390 5.260761 5.933797 44 H 11.144912 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842918 5.942480 7.045520 6.646690 46 H 4.597876 5.562338 4.407841 5.911580 3.817249 47 H 2.673531 8.957460 7.718439 9.087713 8.140899 48 H 2.673378 8.041147 6.631980 8.262830 6.066123 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670171 2.395802 0.000000 40 H 4.963708 6.182552 6.006876 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303077 42 H 6.195776 7.015666 4.496994 5.225833 4.232028 43 H 6.849300 5.675191 6.556660 8.260940 9.374993 44 H 7.091290 8.242619 3.648784 4.462433 6.722093 45 H 7.969823 6.712247 7.409265 9.222954 11.206606 46 H 5.513223 4.975132 4.239873 5.852981 9.414995 47 H 9.700043 8.515754 8.756411 10.637369 13.289673 48 H 7.821450 7.238486 6.321582 7.909406 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990826 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411249 4.166685 9.274838 0.000000 45 H 11.589523 9.336318 2.281881 10.236921 0.000000 46 H 8.334114 7.931726 4.777185 7.398199 4.298749 47 H 13.104850 11.244271 4.716770 11.428436 2.459643 48 H 10.351440 10.132079 6.331953 8.992346 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052432133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509783287 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001133 -0.000001693 -0.000001458 2 9 0.000000797 -0.000001162 0.000001003 3 9 -0.000000606 0.000000898 0.000002605 4 8 -0.000000559 0.000000711 0.000000485 5 7 0.000000434 -0.000000634 0.000002269 6 7 0.000000051 -0.000000175 -0.000001300 7 7 -0.000000166 0.000000239 0.000002542 8 7 0.000000352 -0.000000352 0.000003872 9 7 -0.000000769 0.000001162 -0.000003266 10 6 0.000000106 0.000000012 0.000000613 11 6 0.000000215 -0.000000156 -0.000000531 12 6 0.000000526 -0.000000705 0.000001170 13 6 -0.000000109 0.000000311 0.000001040 14 6 -0.000000353 0.000000531 -0.000001252 15 6 0.000000447 -0.000000602 -0.000001084 16 6 0.000000149 -0.000000377 0.000001469 17 6 -0.000000899 0.000001108 0.000001290 18 6 0.000000456 -0.000000701 -0.000001862 19 6 0.000000046 -0.000000146 0.000001763 20 6 -0.000000975 0.000001309 0.000001978 21 6 0.000000541 -0.000000833 0.000003032 22 6 0.000001137 -0.000001553 -0.000001792 23 6 -0.000000488 0.000000728 0.000001997 24 6 0.000000286 -0.000000296 -0.000002111 25 6 -0.000000317 0.000000203 0.000003691 26 6 0.000000629 -0.000000763 -0.000002716 27 6 -0.000000352 0.000000571 -0.000001890 28 6 0.000000285 -0.000000394 -0.000003018 29 6 -0.000000576 0.000000915 -0.000002083 30 6 -0.000000277 0.000000474 -0.000002736 31 6 -0.000000680 0.000000790 -0.000002954 32 1 0.000000493 -0.000000706 -0.000000568 33 1 0.000000530 -0.000000782 0.000000861 34 1 0.000000889 -0.000001328 0.000001065 35 1 -0.000000727 0.000001044 -0.000001274 36 1 -0.000000589 0.000000824 -0.000000886 37 1 -0.000000236 0.000000357 -0.000002029 38 1 -0.000000579 0.000000807 0.000001285 39 1 -0.000001098 0.000001581 0.000001302 40 1 0.000000434 -0.000000636 0.000001924 41 1 -0.000001398 0.000001970 0.000002214 42 1 0.000000979 -0.000001470 0.000003028 43 1 0.000001513 -0.000002064 -0.000002124 44 1 -0.000000527 0.000000699 0.000004111 45 1 0.000001017 -0.000001438 -0.000002936 46 1 -0.000000620 0.000000901 -0.000001380 47 1 0.000000554 -0.000000762 -0.000003460 48 1 -0.000001098 0.000001583 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000031 Search for a local minimum. Step number 189 out of a maximum of 270 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 189 DE= 2.18D-11 DEPred=-7.17D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.27720846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 0.00000 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0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.297824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634626 2.626966 2 9 0 -3.562397 -1.014988 1.752426 3 9 0 -6.953971 -0.905600 -1.479306 4 8 0 -0.769888 0.274406 -1.204648 5 7 0 -2.137332 1.986084 0.763333 6 7 0 1.555953 -1.069001 0.257763 7 7 0 -1.854309 2.696410 -0.350236 8 7 0 -3.725070 3.486015 0.631371 9 7 0 8.612464 0.930604 -1.744875 10 6 0 -1.497532 -0.216585 -0.102438 11 6 0 -0.873336 -1.583197 0.304556 12 6 0 -1.380399 0.793581 1.067035 13 6 0 -2.971692 -0.418615 -0.466270 14 6 0 -0.802356 -2.536718 -0.889499 15 6 0 0.488935 -1.406947 0.914054 16 6 0 -3.934270 -0.801752 0.468438 17 6 0 -3.417889 -0.209614 -1.772298 18 6 0 2.655408 -0.964876 1.078217 19 6 0 -5.274559 -0.972004 0.160040 20 6 0 -4.752582 -0.369369 -2.133827 21 6 0 -3.259322 2.458875 1.324975 22 6 0 2.411234 -1.234826 2.402461 23 6 0 -5.660634 -0.748161 -1.155014 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835226 3.584360 -0.383868 26 6 0 5.139122 -0.645850 1.221780 27 6 0 3.981901 -0.108038 -0.832013 28 6 0 6.341858 -0.258891 0.652613 29 6 0 5.179289 0.280084 -1.412960 30 6 0 6.366923 0.207657 -0.670661 31 6 0 7.604536 0.605938 -1.262774 32 1 0 -1.531699 -2.009328 1.068487 33 1 0 -0.329669 1.063307 1.196384 34 1 0 -1.763203 0.383646 2.000255 35 1 0 -0.133374 -2.135636 -1.652288 36 1 0 -1.793945 -2.674872 -1.328521 37 1 0 -0.424962 -3.511929 -0.571092 38 1 0 -0.984557 1.224234 -1.279165 39 1 0 -2.686344 0.080421 -2.518311 40 1 0 -5.988810 -1.266196 0.920326 41 1 0 -5.089224 -0.205175 -3.151707 42 1 0 -3.685167 2.035985 2.223799 43 1 0 3.094479 -1.210536 3.240055 44 1 0 -2.900051 4.327746 -1.166288 45 1 0 5.136996 -1.019479 2.240739 46 1 0 3.056232 -0.054312 -1.394935 47 1 0 7.263709 -0.320156 1.221970 48 1 0 5.202740 0.640974 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546395 4.266724 6.301645 0.000000 5 N 4.998379 3.466345 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686938 3.058255 4.819699 7 N 5.870448 4.594913 6.344748 2.787848 1.350815 8 N 7.094323 4.641363 5.845258 4.734818 2.188177 9 N 9.345411 12.815759 15.676608 9.420773 11.088880 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593849 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112573 6.391462 2.828921 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293327 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254452 9.944073 4.298831 5.637169 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883539 3.513160 5.730106 4.167515 1.340834 22 C 1.712618 6.012915 10.143153 5.040690 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622822 11.078320 5.079522 6.601691 25 C 7.016892 5.123136 6.190620 3.986866 2.087490 26 C 4.703081 8.725497 12.393798 6.453745 7.751389 27 C 4.966722 8.026103 10.984006 4.781696 6.661493 28 C 6.077430 9.993775 13.481186 7.369583 8.772048 29 C 6.285473 9.386903 12.191236 5.952825 7.821740 30 C 6.759673 10.293571 13.391768 7.157071 8.805765 31 C 8.184271 11.679864 14.638365 8.381185 10.045591 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242726 3.883172 7.410619 2.565368 2.075257 34 H 3.292186 2.292312 6.380718 3.357084 2.058581 35 H 4.400361 4.960457 6.932781 2.532555 5.180699 36 H 4.822493 3.921081 5.457006 3.124465 5.120379 37 H 3.893414 4.634323 7.088424 3.854440 5.911095 38 H 5.145715 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779754 3.089611 5.748999 4.832832 2.128672 43 H 2.449533 6.823876 11.105706 6.074025 6.612441 44 H 7.958829 6.123920 6.627228 4.579152 3.128667 45 H 4.435731 8.713088 12.650817 6.959605 8.008244 46 H 4.892907 7.391552 10.046689 3.844926 5.982846 47 H 6.781244 10.861342 14.483855 8.413124 9.690648 48 H 7.109330 9.854696 12.292001 6.109301 8.119326 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984050 2.255387 0.000000 9 N 7.602850 10.705906 12.821521 0.000000 10 C 3.190631 2.945205 4.382881 10.306583 0.000000 11 C 2.483552 4.439155 5.825470 10.024957 1.556565 12 C 3.570195 2.419505 3.596733 10.381855 1.549781 13 C 4.631068 3.311403 4.125352 11.732344 1.531777 14 C 3.005332 5.364983 6.865028 10.069400 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295959 12.857696 2.570217 17 C 5.440478 3.593329 4.419237 12.084297 2.544849 18 C 1.375787 5.981893 7.792342 6.859242 4.381871 19 C 6.831899 5.041403 4.743100 14.145600 3.860762 20 C 6.782831 4.580413 4.854491 13.433751 3.839953 21 C 6.063970 2.199276 1.324018 12.357139 3.507064 22 C 2.314894 6.420811 7.942123 7.768187 4.752871 23 C 7.360570 5.196234 4.986564 14.383584 4.326882 24 C 2.448881 6.707890 8.676383 5.391769 5.483907 25 C 6.430234 1.323550 1.353589 11.829808 4.039283 26 C 3.734634 7.908857 9.797693 4.832220 6.781077 27 C 2.827771 6.492949 8.628795 4.832618 5.528856 28 C 4.870018 8.770214 10.740940 3.509772 7.875781 29 C 4.211877 7.512624 9.682194 3.509991 6.822322 30 C 5.063325 8.595651 10.690708 2.592111 7.896360 31 C 6.457771 9.729982 11.842406 1.163507 9.212522 32 H 3.327925 4.925528 5.933021 10.929879 2.141533 33 H 2.997219 2.717275 4.209216 9.414370 2.165402 34 H 4.020356 3.298785 3.917583 11.044439 2.202766 35 H 2.764024 5.292034 7.051123 9.268229 2.818815 36 H 4.039423 5.459978 6.747366 11.021169 2.763027 37 H 3.252525 6.374581 7.829933 10.138488 3.497047 38 H 3.751701 1.945940 4.034378 9.612800 1.929711 39 H 5.198542 3.498033 4.753685 11.357115 2.708861 40 H 7.576365 5.866061 5.271767 15.004213 4.724331 41 H 7.518580 5.170311 5.458707 13.820471 4.711520 42 H 6.401217 3.227051 2.154067 12.969347 3.907838 43 H 3.358744 7.255682 8.681537 7.738356 5.766001 44 H 7.142042 2.102564 2.149592 12.017210 4.873375 45 H 4.093717 8.330625 10.071035 5.636206 7.081812 46 H 2.451906 5.724621 7.913652 5.653691 4.736417 47 H 5.836861 9.731894 11.644269 3.490803 8.861384 48 H 4.845710 7.640570 9.859538 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665093 4.402276 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674403 6.151395 21 C 4.803388 2.523904 3.401653 5.991371 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183850 6.521675 24 C 4.924325 5.525289 6.981923 5.317983 3.577938 25 C 5.570151 3.465558 4.006148 6.469607 6.135780 26 C 6.153826 6.678328 8.287730 6.582860 4.722097 27 C 5.200117 5.759650 6.970129 5.365716 4.115426 28 C 7.343974 7.804658 9.381878 7.655481 5.970183 29 C 6.561703 7.031611 8.235466 6.632379 5.500953 30 C 7.521939 7.961400 9.361823 7.679716 6.298334 31 C 8.895119 9.283980 10.655549 8.982842 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745128 1.088800 2.861436 4.219293 3.075416 35 H 2.163787 4.186897 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442139 37 H 2.165134 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623025 5.705320 3.426524 5.378746 7.006463 42 H 4.968739 2.862451 3.710873 6.238016 5.567077 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419517 4.448303 4.798240 7.183161 6.978521 45 H 6.339611 6.865945 8.569700 6.883044 4.849195 46 H 4.546127 5.144309 6.109911 4.615897 3.708378 47 H 8.285434 8.716938 10.374164 8.627447 6.868296 48 H 7.026933 7.458832 8.474962 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438154 4.091342 6.838640 4.145984 4.710849 22 C 6.647813 7.242813 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709289 1.467750 9.231644 9.085137 25 C 4.601337 4.081846 7.278757 5.196790 4.729755 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052216 7.459983 2.478454 9.349474 8.834830 28 C 10.292105 10.056604 3.777494 11.648703 11.439539 29 C 9.368403 8.618608 3.758438 10.645420 9.979153 30 C 10.413022 9.855469 4.267171 11.730548 11.230192 31 C 11.752563 11.064293 5.695749 13.053175 12.426115 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123288 4.468837 3.610842 5.446873 5.718831 34 H 2.909496 4.161983 4.710923 4.189725 5.156942 35 H 4.552311 3.809462 4.074757 5.574079 4.968769 36 H 3.364317 2.985236 5.339778 4.150933 3.836326 37 H 4.554220 4.615821 4.323931 5.523076 5.571905 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346057 4.591617 7.107772 3.979103 5.090580 43 H 7.566524 8.278676 2.219612 8.920997 9.547908 44 H 5.482125 4.606847 7.994547 5.956910 5.141098 45 H 9.245340 9.484008 2.740933 10.617534 10.833431 46 H 7.273097 6.486969 2.665758 8.524211 7.850019 47 H 11.233631 11.093890 4.655401 12.600030 12.476179 48 H 9.695553 8.687900 4.628098 10.914042 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711870 8.834451 0.000000 24 C 7.857923 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229563 7.998830 0.000000 26 C 8.954543 3.030227 11.058678 1.403574 9.168589 27 C 7.979784 3.768085 9.669156 1.403586 7.765814 28 C 10.001049 4.411827 12.147704 2.425106 10.003186 29 C 9.135293 4.951213 10.891636 2.425923 8.729818 30 C 10.085393 5.212707 12.075194 2.799659 9.806321 31 C 11.320479 6.617608 13.334539 4.228263 10.891837 32 H 4.797427 4.233918 4.856192 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628405 3.889822 34 H 2.645931 4.495236 5.140688 5.978544 4.132535 35 H 6.304378 4.871086 5.720400 4.863596 6.451918 36 H 5.961857 5.803231 4.323610 6.375080 6.415187 37 H 6.875985 4.698002 5.949088 5.370874 7.496782 38 H 3.671572 5.579672 5.076558 5.535315 3.129972 39 H 4.555898 7.206190 3.375134 7.309504 4.105558 40 H 4.635731 8.529856 2.164046 9.964685 5.930759 41 H 5.521448 9.389666 2.146654 9.745896 5.205960 42 H 1.080770 6.920710 4.803157 8.245146 3.149570 43 H 7.583067 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478674 5.778042 8.577850 1.081206 45 H 9.134316 2.739034 11.322259 2.164496 9.572889 46 H 7.321219 4.028629 8.747728 2.148060 6.997962 47 H 10.884292 5.077075 13.148075 3.409861 10.945887 48 H 9.437068 5.892748 11.026523 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729707 4.906739 6.822988 6.145790 7.004452 34 H 7.021964 6.424152 8.241420 7.736857 8.559423 35 H 6.186998 4.660418 7.124842 5.841007 6.979145 36 H 7.660835 6.339997 8.715111 7.573961 8.679950 37 H 6.510594 5.574496 7.607205 6.818778 7.744349 38 H 6.873965 5.161454 7.720608 6.237172 7.446339 39 H 8.703659 6.880742 9.574879 7.945429 9.240759 40 H 11.149286 10.189558 12.374639 11.513541 12.544625 41 H 11.132864 9.363532 12.047629 10.425981 11.728995 42 H 9.277088 8.527529 10.405590 9.741036 10.619096 43 H 2.927946 4.311004 4.259806 5.312149 5.292812 44 H 9.750274 8.194461 10.476570 9.039920 10.153698 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319150 3.301867 0.000000 34 H 9.922263 2.578393 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520645 1.775697 37 H 9.050309 2.484129 4.905695 4.855741 1.774315 38 H 8.611334 4.033207 2.565759 3.473827 3.486037 39 H 10.380498 4.308756 4.507654 4.621859 3.489779 40 H 13.894238 4.521065 6.126064 4.663043 6.454487 41 H 12.859141 5.806978 6.570259 6.160506 5.525883 42 H 11.902043 4.726175 3.641572 2.544433 6.711312 43 H 6.626889 5.172553 4.590398 5.260761 5.933790 44 H 11.144842 6.857486 4.779711 5.184144 7.047411 45 H 4.583158 6.842914 5.942483 7.045519 6.646673 46 H 4.597876 5.562342 4.407759 5.911521 3.817293 47 H 2.673531 8.957459 7.718421 9.087695 8.140894 48 H 2.673378 8.041152 6.631901 8.262770 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131072 4.670170 2.395802 0.000000 40 H 4.963725 6.182560 6.006874 4.954178 0.000000 41 H 4.503584 6.272921 4.732643 2.501318 4.303077 42 H 6.195795 7.015676 4.496998 5.225848 4.232046 43 H 6.849297 5.675184 6.556675 8.260948 9.374987 44 H 7.091294 8.242623 3.648787 4.462445 6.722096 45 H 7.969811 6.712233 7.409276 9.222959 11.206601 46 H 5.513254 4.975193 4.239819 5.852974 9.414981 47 H 9.700041 8.515759 8.756409 10.637373 13.289666 48 H 7.821481 7.238545 6.321530 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990846 0.000000 43 H 10.432563 7.585267 0.000000 44 H 5.411261 4.166685 9.274849 0.000000 45 H 11.589527 9.336311 2.281887 10.236931 0.000000 46 H 8.334114 7.931648 4.777180 7.398110 4.298749 47 H 13.104855 11.244240 4.716770 11.428420 2.459644 48 H 10.351441 10.131990 6.331947 8.992240 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055937485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513289101 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2456 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001392 -0.000001709 -0.000001155 2 9 0.000000884 -0.000001141 0.000000985 3 9 -0.000000693 0.000000902 0.000002544 4 8 -0.000000559 0.000000896 0.000000715 5 7 0.000000143 -0.000000227 0.000002092 6 7 0.000000221 -0.000000280 -0.000001446 7 7 -0.000000133 0.000000133 0.000002673 8 7 -0.000000036 -0.000000628 0.000004028 9 7 -0.000000664 0.000001144 -0.000003292 10 6 -0.000000272 0.000000190 0.000000437 11 6 0.000000117 -0.000000418 -0.000000678 12 6 0.000000318 -0.000000742 0.000001089 13 6 -0.000000280 0.000000195 0.000001338 14 6 -0.000000412 0.000000671 -0.000001180 15 6 0.000000320 -0.000000511 -0.000001264 16 6 0.000000425 -0.000000241 0.000000953 17 6 -0.000000637 0.000001113 0.000001616 18 6 0.000000743 -0.000000580 -0.000001567 19 6 0.000000038 -0.000000147 0.000001723 20 6 -0.000000873 0.000001352 0.000001840 21 6 0.000000694 -0.000000879 0.000003239 22 6 0.000001009 -0.000001497 -0.000002013 23 6 -0.000000571 0.000000597 0.000002331 24 6 0.000000092 -0.000000358 -0.000002167 25 6 0.000000303 0.000000116 0.000003462 26 6 0.000000381 -0.000000761 -0.000002716 27 6 -0.000000337 0.000000435 -0.000001588 28 6 0.000000428 -0.000000284 -0.000003247 29 6 -0.000000521 0.000000946 -0.000002158 30 6 -0.000000198 0.000000400 -0.000002639 31 6 -0.000000796 0.000000827 -0.000002934 32 1 0.000000482 -0.000000733 -0.000000557 33 1 0.000000567 -0.000000808 0.000000816 34 1 0.000000966 -0.000001245 0.000001112 35 1 -0.000000733 0.000001023 -0.000001280 36 1 -0.000000571 0.000000820 -0.000000884 37 1 -0.000000203 0.000000307 -0.000002039 38 1 -0.000000541 0.000000749 0.000001205 39 1 -0.000001184 0.000001597 0.000001245 40 1 0.000000440 -0.000000635 0.000001893 41 1 -0.000001409 0.000001980 0.000002187 42 1 0.000001011 -0.000001502 0.000002996 43 1 0.000001394 -0.000002096 -0.000002176 44 1 -0.000000581 0.000000744 0.000004114 45 1 0.000001042 -0.000001394 -0.000002939 46 1 -0.000000651 0.000000888 -0.000001400 47 1 0.000000526 -0.000000744 -0.000003460 48 1 -0.000001078 0.000001535 -0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000075 Search for a local minimum. Step number 190 out of a maximum of 270 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 190 DE= -1.86D-11 DEPred=-7.30D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.55491145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008263 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-4.550435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634529 2.626979 2 9 0 -3.562410 -1.015035 1.752402 3 9 0 -6.953939 -0.905642 -1.479378 4 8 0 -0.769882 0.274482 -1.204596 5 7 0 -2.137395 1.986087 0.763396 6 7 0 1.555971 -1.068985 0.257761 7 7 0 -1.854360 2.696448 -0.350147 8 7 0 -3.725188 3.485958 0.631410 9 7 0 8.612516 0.930435 -1.744939 10 6 0 -1.497537 -0.216548 -0.102411 11 6 0 -0.873322 -1.583161 0.304559 12 6 0 -1.380441 0.793594 1.067086 13 6 0 -2.971687 -0.418597 -0.466270 14 6 0 -0.802332 -2.536658 -0.889514 15 6 0 0.488948 -1.406902 0.914057 16 6 0 -3.934270 -0.801778 0.468413 17 6 0 -3.417869 -0.209571 -1.772300 18 6 0 2.655424 -0.964838 1.078217 19 6 0 -5.274551 -0.972050 0.159991 20 6 0 -4.752553 -0.369346 -2.133852 21 6 0 -3.259424 2.458822 1.325010 22 6 0 2.411240 -1.234744 2.402468 23 6 0 -5.660611 -0.748183 -1.155062 24 6 0 3.942471 -0.572230 0.491995 25 6 0 -2.835309 3.584361 -0.383793 26 6 0 5.139133 -0.645780 1.221795 27 6 0 3.981942 -0.108147 -0.832059 28 6 0 6.341876 -0.258862 0.652614 29 6 0 5.179336 0.279932 -1.413021 30 6 0 6.366960 0.207574 -0.670700 31 6 0 7.604580 0.605809 -1.262827 32 1 0 -1.531679 -2.009315 1.068483 33 1 0 -0.329719 1.063341 1.196451 34 1 0 -1.763247 0.383635 2.000295 35 1 0 -0.133365 -2.135549 -1.652302 36 1 0 -1.793922 -2.674825 -1.328531 37 1 0 -0.424914 -3.511867 -0.571128 38 1 0 -0.984568 1.224307 -1.279096 39 1 0 -2.686320 0.080498 -2.518296 40 1 0 -5.988806 -1.266277 0.920260 41 1 0 -5.089183 -0.205134 -3.151732 42 1 0 -3.685284 2.035893 2.223808 43 1 0 3.094481 -1.210438 3.240066 44 1 0 -2.900136 4.327763 -1.166198 45 1 0 5.136995 -1.019318 2.240787 46 1 0 3.056281 -0.054474 -1.395001 47 1 0 7.263718 -0.320073 1.221990 48 1 0 5.202801 0.640737 -2.436364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770172 4.686026 0.000000 4 O 4.546353 4.266720 6.301647 0.000000 5 N 4.998332 3.466342 6.049068 2.944940 0.000000 6 N 2.562184 5.332418 8.686939 3.058265 4.819760 7 N 5.870391 4.594915 6.344756 2.787847 1.350814 8 N 7.094282 4.641341 5.845205 4.734799 2.188177 9 N 9.345415 12.815813 15.676614 9.420809 11.089037 10 C 3.816002 2.888185 5.669499 1.409043 2.451660 11 C 2.840378 3.106479 6.373019 2.395639 3.814176 12 C 3.593804 2.915782 6.358912 2.408900 1.444730 13 C 4.998069 2.372171 4.137866 2.423515 2.826769 14 C 3.952722 4.112553 6.391434 2.828929 4.996971 15 C 1.749287 4.155705 7.834307 2.983353 4.293338 16 C 5.234480 1.353657 3.594869 3.737732 3.329859 17 C 6.232840 3.618451 3.615814 2.751077 3.590303 18 C 2.536820 6.254479 9.944077 4.298823 5.637215 19 C 6.553968 2.338599 2.347826 4.869084 4.353897 20 C 7.393716 4.115376 2.358400 4.140012 4.558635 21 C 5.883503 3.513139 5.730065 4.167501 1.340835 22 C 1.712617 6.012933 10.143156 5.040656 5.809509 23 C 7.505222 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622857 11.078323 5.079529 6.601774 25 C 7.016838 5.123128 6.190602 3.986853 2.087488 26 C 4.703081 8.725523 12.393800 6.453737 7.751433 27 C 4.966723 8.026153 10.984012 4.781739 6.661650 28 C 6.077431 9.993809 13.481187 7.369585 8.772121 29 C 6.285476 9.386957 12.191241 5.952871 7.821912 30 C 6.759676 10.293618 13.391772 7.157097 8.805895 31 C 8.184275 11.679915 14.638369 8.381216 10.045737 32 H 2.797571 2.362246 6.091846 3.311034 4.052555 33 H 3.242667 3.883171 7.410618 2.565359 2.075257 34 H 3.292151 2.292317 6.380725 3.357084 2.058582 35 H 4.400388 4.960435 6.932734 2.532557 5.180696 36 H 4.822512 3.921046 5.456972 3.124489 5.120374 37 H 3.893459 4.634312 7.088405 3.854442 5.911095 38 H 5.145665 4.566169 6.341151 0.976631 2.465987 39 H 6.426521 4.495174 4.501600 2.331560 3.834330 40 H 6.972109 2.577398 2.611475 5.841756 5.043396 41 H 8.346435 5.199760 2.600922 4.762114 5.370542 42 H 5.779727 3.089576 5.748941 4.832814 2.128672 43 H 2.449530 6.823894 11.105710 6.073986 6.612427 44 H 7.958773 6.123914 6.627212 4.579142 3.128666 45 H 4.435732 8.713104 12.650820 6.959582 8.008239 46 H 4.892909 7.391610 10.046697 3.844996 5.983046 47 H 6.781245 10.861370 14.483855 8.413118 9.690697 48 H 7.109333 9.854758 12.292007 6.109365 8.119539 6 7 8 9 10 6 N 0.000000 7 N 5.116483 0.000000 8 N 6.984107 2.255388 0.000000 9 N 7.602849 10.706060 12.821726 0.000000 10 C 3.190656 2.945206 4.382861 10.306630 0.000000 11 C 2.483552 4.439158 5.825455 10.024955 1.556566 12 C 3.570256 2.419504 3.596730 10.381975 1.549781 13 C 4.631081 3.311406 4.125314 11.732375 1.531775 14 C 3.005311 5.364986 6.864998 10.069351 2.546714 15 C 1.297479 4.891501 6.463660 8.861476 2.529085 16 C 5.500774 4.151343 4.295923 12.857733 2.570214 17 C 5.440480 3.593330 4.419185 12.084308 2.544848 18 C 1.375788 5.981922 7.792396 6.859243 4.381884 19 C 6.831909 5.041411 4.743058 14.145629 3.860761 20 C 6.782830 4.580417 4.854433 13.433754 3.839952 21 C 6.064031 2.199277 1.324018 12.357326 3.507047 22 C 2.314893 6.420787 7.942129 7.768192 4.752860 23 C 7.360573 5.196241 4.986512 14.383597 4.326881 24 C 2.448880 6.707959 8.676481 5.391771 5.483932 25 C 6.430285 1.323549 1.353590 11.829993 4.039272 26 C 3.734638 7.908883 9.797755 4.832220 6.781088 27 C 2.827765 6.493105 8.628973 4.832620 5.528908 28 C 4.870020 8.770272 10.741038 3.509771 7.875801 29 C 4.211872 7.512798 9.682399 3.509992 6.822377 30 C 5.063325 8.595775 10.690871 2.592111 7.896400 31 C 6.457770 9.730123 11.842594 1.163507 9.212566 32 H 3.327923 4.925529 5.933003 10.929875 2.141534 33 H 2.997296 2.717266 4.209222 9.414510 2.165400 34 H 4.020415 3.298785 3.917584 11.044556 2.202769 35 H 2.764010 5.292034 7.051090 9.268185 2.818810 36 H 4.039409 5.459988 6.747326 11.021127 2.763031 37 H 3.252482 6.374584 7.829908 10.138394 3.497048 38 H 3.751727 1.945941 4.034364 9.612876 1.929712 39 H 5.198542 3.498031 4.753636 11.357119 2.708864 40 H 7.576377 5.866069 5.271730 15.004247 4.724329 41 H 7.518574 5.170313 5.458645 13.820460 4.711519 42 H 6.401278 3.227052 2.154069 12.969536 3.907815 43 H 3.358744 7.255646 8.681537 7.738367 5.765986 44 H 7.142089 2.102564 2.149591 12.017401 4.873365 45 H 4.093726 8.330600 10.071042 5.636203 7.081809 46 H 2.451894 5.724830 7.913868 5.653693 4.736488 47 H 5.836864 9.731925 11.644342 3.490802 8.861396 48 H 4.845702 7.640796 9.859792 3.491153 7.146804 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061277 0.000000 15 C 1.502776 2.891404 3.854613 2.489301 0.000000 16 C 3.163354 3.070124 1.395358 3.829205 4.486605 17 C 3.560170 3.635872 1.395881 3.610495 4.890126 18 C 3.665095 4.402320 5.860734 4.277693 2.217203 19 C 4.445803 4.370859 2.449836 4.852855 5.828861 20 C 4.740003 4.792658 2.440234 4.674384 6.151390 21 C 4.803377 2.523903 3.401619 5.991347 5.400277 22 C 3.912923 4.502693 6.153995 4.781127 2.437255 23 C 5.074033 5.063089 2.795242 5.183824 6.521674 24 C 4.924325 5.525360 6.981938 5.317960 3.577938 25 C 5.570144 3.465554 4.006129 6.469592 6.135780 26 C 6.153830 6.678367 8.287737 6.582861 4.722101 27 C 5.200111 5.759778 6.970160 5.365654 4.115422 28 C 7.343977 7.804719 9.381890 7.655470 5.970186 29 C 6.561697 7.031747 8.235500 6.632314 5.500950 30 C 7.521937 7.961504 9.361848 7.679676 6.298334 31 C 8.895118 9.284092 10.655577 8.982796 7.708570 32 H 1.094815 2.806986 2.638081 2.154946 2.114162 33 H 2.845163 1.092482 3.455543 4.187435 2.617644 34 H 2.745136 1.088800 2.861441 4.219296 3.075437 35 H 2.163787 4.186902 3.522878 1.090986 2.739416 36 H 2.169382 4.235550 2.687227 1.093196 3.442140 37 H 2.165134 4.704655 4.008163 1.093091 2.733459 38 H 3.225247 2.418016 2.703417 3.785478 3.728864 39 H 3.744761 3.881854 2.131043 3.612734 4.906703 40 H 5.162139 5.049916 3.426957 5.638144 6.479283 41 H 5.623023 5.705318 3.426524 5.378729 7.006456 42 H 4.968722 2.862449 3.710830 6.237981 5.567090 43 H 4.949705 5.363107 7.152784 5.830732 3.498245 44 H 6.419511 4.448300 4.798224 7.183147 6.978519 45 H 6.339622 6.865945 8.569699 6.883074 4.849204 46 H 4.546116 5.144472 6.109953 4.615804 3.708370 47 H 8.285439 8.716980 10.374172 8.627448 6.868299 48 H 7.026923 7.458995 8.475005 6.967797 6.135027 16 17 18 19 20 16 C 0.000000 17 C 2.374483 0.000000 18 C 6.619858 6.751353 0.000000 19 C 1.385810 2.786107 7.982963 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438122 4.091302 6.838698 4.145948 4.710806 22 C 6.647821 7.242802 1.373359 8.010561 8.523324 23 C 2.370400 2.387673 8.613415 1.388713 1.387846 24 C 7.880120 7.709290 1.467749 9.231661 9.085135 25 C 4.601324 4.081818 7.278794 5.196776 4.729728 26 C 9.105963 9.076187 2.508231 10.472760 10.449031 27 C 8.052252 7.459996 2.478452 9.349500 8.834834 28 C 10.292126 10.056602 3.777495 11.648720 11.439534 29 C 9.368442 8.618621 3.758438 10.645449 9.979157 30 C 10.413054 9.855475 4.267172 11.730572 11.230192 31 C 11.752597 11.064302 5.695750 13.053201 12.426115 32 H 2.755117 3.855754 4.315421 3.988779 4.828921 33 H 4.123287 4.468832 3.610896 5.446874 5.718826 34 H 2.909503 4.161987 4.710972 4.189732 5.156947 35 H 4.552280 3.809430 4.074757 5.574040 4.968728 36 H 3.364283 2.985233 5.339773 4.150893 3.836310 37 H 4.554208 4.615815 4.323908 5.523059 5.571894 38 H 3.982405 2.867091 4.857862 5.029802 4.179480 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650927 1.083854 3.414734 41 H 3.846460 2.167059 8.857119 3.404414 1.084604 42 H 3.346010 4.591568 7.107837 3.979049 5.090525 43 H 7.566531 8.278661 2.219612 8.921007 9.547898 44 H 5.482114 4.606821 7.994578 5.956899 5.141073 45 H 9.245349 9.483999 2.740936 10.617543 10.833424 46 H 7.273141 6.486989 2.665756 8.524242 7.850028 47 H 11.233648 11.093884 4.655402 12.600043 12.476172 48 H 9.695599 8.687919 4.628097 10.914075 10.011036 21 22 23 24 25 21 C 0.000000 22 C 6.852721 0.000000 23 C 4.711829 8.834452 0.000000 24 C 7.858021 2.536434 9.744893 0.000000 25 C 2.089670 7.649398 5.229543 7.998910 0.000000 26 C 8.954607 3.030226 11.058681 1.403573 9.168628 27 C 7.979954 3.768089 9.669168 1.403585 7.765981 28 C 10.001145 4.411829 12.147708 2.425106 10.003260 29 C 9.135483 4.951218 10.891649 2.425923 8.730011 30 C 10.085546 5.212711 12.075203 2.799660 9.806465 31 C 11.320651 6.617613 13.334549 4.228264 10.892004 32 H 4.797411 4.233921 4.856200 5.688925 5.924336 33 H 3.247625 3.774722 6.101610 4.628494 3.889819 34 H 2.645933 4.495246 5.140694 5.978617 4.132534 35 H 6.304354 4.871101 5.720357 4.863580 6.451897 36 H 5.961821 5.803239 4.323578 6.375063 6.415171 37 H 6.875967 4.698015 5.949071 5.370825 7.496769 38 H 3.671562 5.579638 5.076562 5.535343 3.129962 39 H 4.555861 7.206171 3.375134 7.309499 4.105527 40 H 4.635699 8.529872 2.164046 9.964706 5.930749 41 H 5.521403 9.389653 2.146654 9.745886 5.205929 42 H 1.080771 6.920736 4.803099 8.245249 3.149571 43 H 7.583075 1.081193 9.807266 2.945893 8.443036 44 H 3.134987 8.478654 5.778025 8.577925 1.081206 45 H 9.134329 2.739031 11.322261 2.164497 9.572873 46 H 7.321424 4.028633 8.747743 2.148059 6.998177 47 H 10.884365 5.077075 13.148077 3.409862 10.945935 48 H 9.437300 5.892753 11.026539 3.411013 8.802794 26 27 28 29 30 26 C 0.000000 27 C 2.417945 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810468 6.134046 8.076503 7.512406 8.386170 33 H 5.729754 4.906899 6.823061 6.145955 7.004577 34 H 7.022009 6.424272 8.241484 7.736985 8.559525 35 H 6.187009 4.660355 7.124839 5.840941 6.979110 36 H 7.660839 6.339947 8.715103 7.573907 8.679917 37 H 6.510581 5.574386 7.607170 6.818662 7.744270 38 H 6.873965 5.161540 7.720626 6.237266 7.446398 39 H 8.703647 6.880748 9.574871 7.945436 9.240759 40 H 11.149304 10.189588 12.374661 11.513573 12.544654 41 H 11.132851 9.363525 12.047616 10.425972 11.728984 42 H 9.277162 8.527695 10.405695 9.741223 10.619253 43 H 2.927944 4.311013 4.259810 5.312160 5.292822 44 H 9.750307 8.194629 10.476640 9.040117 10.153843 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877381 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784943 0.000000 33 H 8.319284 3.301863 0.000000 34 H 9.922374 2.578392 1.778530 0.000000 35 H 8.218426 3.061681 4.287989 4.726972 0.000000 36 H 9.954834 2.501470 4.742712 4.520642 1.775697 37 H 9.050220 2.484134 4.905704 4.855748 1.774314 38 H 8.611403 4.033208 2.565750 3.473827 3.486038 39 H 10.380499 4.308770 4.507649 4.621863 3.489755 40 H 13.894269 4.521068 6.126065 4.663050 6.454448 41 H 12.859129 5.806989 6.570253 6.160510 5.525842 42 H 11.902218 4.726150 3.641584 2.544433 6.711280 43 H 6.626899 5.172555 4.590378 5.260762 5.933808 44 H 11.145014 6.857479 4.779707 5.184143 7.047390 45 H 4.583156 6.842924 5.942480 7.045527 6.646714 46 H 4.597876 5.562332 4.407962 5.911668 3.817187 47 H 2.673530 8.957461 7.718469 9.087742 8.140905 48 H 2.673378 8.041141 6.632097 8.262921 6.066068 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982553 4.821388 0.000000 39 H 3.131090 4.670172 2.395804 0.000000 40 H 4.963680 6.182540 6.006877 4.954179 0.000000 41 H 4.503575 6.272910 4.732645 2.501315 4.303076 42 H 6.195743 7.015648 4.496986 5.225807 4.231994 43 H 6.849305 5.675202 6.556634 8.260926 9.375005 44 H 7.091284 8.242611 3.648779 4.462415 6.722088 45 H 7.969840 6.712265 7.409248 9.222945 11.206615 46 H 5.513178 4.975044 4.239950 5.852988 9.415014 47 H 9.700044 8.515744 8.756412 10.637361 13.289685 48 H 7.821405 7.238398 6.321657 7.909412 11.838737 41 42 43 44 45 41 H 0.000000 42 H 5.990790 0.000000 43 H 10.432548 7.585292 0.000000 44 H 5.411231 4.166686 9.274818 0.000000 45 H 11.589516 9.336338 2.281874 10.236908 0.000000 46 H 8.334110 7.931842 4.777191 7.398327 4.298749 47 H 13.104840 11.244326 4.716770 11.428462 2.459642 48 H 10.351434 10.132212 6.331960 8.992500 4.963451 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865723 0.0628208 0.0601981 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3048918234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2506268505 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000900 -0.000001626 -0.000001722 2 9 0.000000582 -0.000001175 0.000000874 3 9 -0.000000727 0.000000847 0.000002613 4 8 -0.000000483 0.000000468 0.000000175 5 7 0.000000486 -0.000001054 0.000002822 6 7 0.000000351 0.000000220 -0.000001400 7 7 -0.000000168 0.000000181 0.000002582 8 7 0.000000876 -0.000000088 0.000003924 9 7 -0.000000988 0.000001187 -0.000003213 10 6 0.000000254 -0.000000340 0.000000870 11 6 -0.000000025 0.000000302 -0.000000566 12 6 0.000000795 -0.000000468 0.000001298 13 6 -0.000000311 0.000000342 0.000000535 14 6 -0.000000319 0.000000211 -0.000001405 15 6 0.000000598 -0.000000894 -0.000000461 16 6 -0.000000068 -0.000000477 0.000001705 17 6 -0.000000815 0.000001044 0.000001470 18 6 -0.000000213 -0.000001024 -0.000002140 19 6 0.000000447 -0.000000155 0.000002105 20 6 -0.000001070 0.000001309 0.000002010 21 6 0.000000727 -0.000001166 0.000002629 22 6 0.000001254 -0.000001627 -0.000001521 23 6 -0.000000383 0.000000883 0.000001724 24 6 0.000000581 -0.000000187 -0.000001968 25 6 -0.000001262 0.000000595 0.000003700 26 6 0.000000983 -0.000000791 -0.000002639 27 6 -0.000000438 0.000000797 -0.000002455 28 6 0.000000021 -0.000000626 -0.000002482 29 6 -0.000000764 0.000000837 -0.000002022 30 6 -0.000000386 0.000000614 -0.000002978 31 6 -0.000000264 0.000000776 -0.000003070 32 1 0.000000611 -0.000000654 -0.000000586 33 1 0.000000528 -0.000000721 0.000000972 34 1 0.000000821 -0.000001446 0.000000928 35 1 -0.000000682 0.000001101 -0.000001280 36 1 -0.000000530 0.000000858 -0.000000829 37 1 -0.000000273 0.000000437 -0.000001994 38 1 -0.000000601 0.000000912 0.000001340 39 1 -0.000001034 0.000001560 0.000001381 40 1 0.000000381 -0.000000652 0.000001937 41 1 -0.000001459 0.000001979 0.000002122 42 1 0.000001008 -0.000001275 0.000002839 43 1 0.000001597 -0.000002017 -0.000002147 44 1 -0.000000451 0.000000705 0.000004052 45 1 0.000000976 -0.000001453 -0.000002939 46 1 -0.000000554 0.000000891 -0.000001355 47 1 0.000000629 -0.000000768 -0.000003410 48 1 -0.000001142 0.000001629 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004052 RMS 0.000001434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000148 Search for a local minimum. Step number 191 out of a maximum of 270 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 191 DE= 2.77D-11 DEPred=-4.55D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.24633293D-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: 0.39732 0.60268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004927 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12102 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.784461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634590 2.626970 2 9 0 -3.562401 -1.015007 1.752416 3 9 0 -6.953960 -0.905616 -1.479332 4 8 0 -0.769887 0.274436 -1.204629 5 7 0 -2.137356 1.986084 0.763357 6 7 0 1.555960 -1.068995 0.257761 7 7 0 -1.854330 2.696424 -0.350201 8 7 0 -3.725113 3.485994 0.631390 9 7 0 8.612484 0.930538 -1.744899 10 6 0 -1.497534 -0.216571 -0.102428 11 6 0 -0.873331 -1.583183 0.304556 12 6 0 -1.380415 0.793586 1.067054 13 6 0 -2.971691 -0.418608 -0.466270 14 6 0 -0.802346 -2.536695 -0.889507 15 6 0 0.488940 -1.406930 0.914054 16 6 0 -3.934270 -0.801763 0.468428 17 6 0 -3.417882 -0.209596 -1.772299 18 6 0 2.655414 -0.964861 1.078216 19 6 0 -5.274555 -0.972022 0.160021 20 6 0 -4.752572 -0.369359 -2.133836 21 6 0 -3.259360 2.458855 1.324991 22 6 0 2.411236 -1.234795 2.402463 23 6 0 -5.660626 -0.748169 -1.155032 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835258 3.584361 -0.383837 26 6 0 5.139125 -0.645817 1.221789 27 6 0 3.981918 -0.108085 -0.832033 28 6 0 6.341864 -0.258874 0.652616 29 6 0 5.179309 0.280019 -1.412985 30 6 0 6.366938 0.207624 -0.670676 31 6 0 7.604553 0.605887 -1.262794 32 1 0 -1.531692 -2.009324 1.068484 33 1 0 -0.329688 1.063320 1.196409 34 1 0 -1.763219 0.383640 2.000270 35 1 0 -0.133369 -2.135601 -1.652295 36 1 0 -1.793936 -2.674854 -1.328528 37 1 0 -0.424943 -3.511905 -0.571108 38 1 0 -0.984562 1.224262 -1.279139 39 1 0 -2.686336 0.080452 -2.518306 40 1 0 -5.988808 -1.266229 0.920301 41 1 0 -5.089210 -0.205157 -3.151716 42 1 0 -3.685209 2.035950 2.223806 43 1 0 3.094479 -1.210500 3.240059 44 1 0 -2.900084 4.327754 -1.166251 45 1 0 5.136993 -1.019406 2.240761 46 1 0 3.056253 -0.054384 -1.394964 47 1 0 7.263711 -0.320114 1.221982 48 1 0 5.202766 0.640872 -2.436312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998360 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332404 8.686939 3.058260 4.819722 7 N 5.870426 4.594914 6.344750 2.787847 1.350815 8 N 7.094306 4.641357 5.845241 4.734812 2.188177 9 N 9.345413 12.815779 15.676612 9.420788 11.088940 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593831 2.915784 6.358913 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952706 4.112565 6.391452 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234479 1.353656 3.594869 3.737732 3.329861 17 C 6.232847 3.618451 3.615815 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298828 5.637186 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358401 4.140010 4.558640 21 C 5.883524 3.513154 5.730093 4.167511 1.340834 22 C 1.712617 6.012920 10.143154 5.040677 5.809511 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622835 11.078322 5.079526 6.601723 25 C 7.016871 5.123134 6.190614 3.986862 2.087489 26 C 4.703081 8.725505 12.393799 6.453742 7.751403 27 C 4.966723 8.026123 10.984010 4.781715 6.661556 28 C 6.077430 9.993786 13.481187 7.369584 8.772073 29 C 6.285474 9.386924 12.191240 5.952845 7.821810 30 C 6.759674 10.293589 13.391771 7.157082 8.805815 31 C 8.184273 11.679883 14.638368 8.381199 10.045647 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242703 3.883172 7.410619 2.565365 2.075257 34 H 3.292171 2.292314 6.380720 3.357084 2.058581 35 H 4.400371 4.960449 6.932765 2.532556 5.180698 36 H 4.822501 3.921068 5.456995 3.124473 5.120377 37 H 3.893431 4.634318 7.088418 3.854441 5.911095 38 H 5.145696 4.566170 6.341149 0.976631 2.465989 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972101 2.577397 2.611474 5.841756 5.043397 41 H 8.346440 5.199761 2.600923 4.762112 5.370548 42 H 5.779742 3.089601 5.748981 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074010 6.612435 44 H 7.958807 6.123918 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959596 8.008236 46 H 4.892908 7.391575 10.046694 3.844957 5.982929 47 H 6.781244 10.861351 14.483855 8.413122 9.690663 48 H 7.109331 9.854721 12.292006 6.109329 8.119413 6 7 8 9 10 6 N 0.000000 7 N 5.116451 0.000000 8 N 6.984072 2.255388 0.000000 9 N 7.602849 10.705967 12.821600 0.000000 10 C 3.190641 2.945205 4.382874 10.306602 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570218 2.419505 3.596732 10.381901 1.549781 13 C 4.631074 3.311404 4.125339 11.732357 1.531776 14 C 3.005324 5.364984 6.865018 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151339 4.295948 12.857711 2.570216 17 C 5.440479 3.593329 4.419219 12.084303 2.544848 18 C 1.375787 5.981904 7.792362 6.859242 4.381876 19 C 6.831903 5.041406 4.743087 14.145612 3.860761 20 C 6.782832 4.580414 4.854472 13.433754 3.839953 21 C 6.063993 2.199276 1.324018 12.357211 3.507059 22 C 2.314894 6.420801 7.942124 7.768189 4.752867 23 C 7.360572 5.196236 4.986547 14.383591 4.326882 24 C 2.448881 6.707917 8.676420 5.391770 5.483917 25 C 6.430254 1.323550 1.353589 11.829881 4.039279 26 C 3.734636 7.908865 9.797712 4.832220 6.781080 27 C 2.827768 6.493014 8.628867 4.832619 5.528878 28 C 4.870019 8.770235 10.740974 3.509771 7.875788 29 C 4.211875 7.512695 9.682276 3.509991 6.822345 30 C 5.063325 8.595700 10.690771 2.592111 7.896376 31 C 6.457771 9.730038 11.842478 1.163507 9.212539 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997247 2.717272 4.209218 9.414423 2.165401 34 H 4.020377 3.298785 3.917583 11.044483 2.202767 35 H 2.764019 5.292034 7.051112 9.268211 2.818814 36 H 4.039418 5.459981 6.747353 11.021152 2.763029 37 H 3.252509 6.374582 7.829925 10.138451 3.497048 38 H 3.751712 1.945940 4.034374 9.612830 1.929712 39 H 5.198543 3.498031 4.753668 11.357119 2.708862 40 H 7.576370 5.866064 5.271755 15.004226 4.724330 41 H 7.518579 5.170311 5.458686 13.820469 4.711520 42 H 6.401239 3.227051 2.154068 12.969418 3.907830 43 H 3.358744 7.255669 8.681535 7.738361 5.765995 44 H 7.142061 2.102564 2.149592 12.017285 4.873371 45 H 4.093721 8.330611 10.071030 5.636205 7.081810 46 H 2.451900 5.724710 7.913743 5.653692 4.736447 47 H 5.836862 9.731902 11.644291 3.490803 8.861388 48 H 4.845706 7.640664 9.859642 3.491151 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402292 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852872 5.828858 20 C 4.740004 4.792659 2.440234 4.674397 6.151393 21 C 4.803384 2.523903 3.401642 5.991363 5.400270 22 C 3.912923 4.502694 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525315 6.981929 5.317974 3.577938 25 C 5.570149 3.465556 4.006142 6.469602 6.135780 26 C 6.153828 6.678340 8.287732 6.582862 4.722099 27 C 5.200115 5.759701 6.970142 5.365690 4.115424 28 C 7.343975 7.804679 9.381883 7.655478 5.970184 29 C 6.561701 7.031665 8.235481 6.632352 5.500952 30 C 7.521938 7.961440 9.361834 7.679701 6.298334 31 C 8.895119 9.284023 10.655561 8.982824 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075423 35 H 2.163787 4.186899 3.522895 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612736 4.906707 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567081 43 H 4.949706 5.363113 7.152788 5.830725 3.498244 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339616 6.865940 8.569699 6.883059 4.849199 46 H 4.546122 5.144377 6.109929 4.615857 3.708375 47 H 8.285436 8.716951 10.374167 8.627449 6.868297 48 H 7.026929 7.458898 8.474981 6.967848 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751355 0.000000 19 C 1.385810 2.786106 7.982954 0.000000 20 C 2.761950 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091328 6.838661 4.145973 4.710835 22 C 6.647815 7.242809 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709291 1.467750 9.231651 9.085138 25 C 4.601333 4.081836 7.278771 5.196786 4.729745 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052231 7.459990 2.478453 9.349485 8.834833 28 C 10.292112 10.056604 3.777495 11.648709 11.439538 29 C 9.368419 8.618615 3.758438 10.645432 9.979157 30 C 10.413035 9.855473 4.267171 11.730558 11.230194 31 C 11.752576 11.064298 5.695749 13.053185 12.426117 32 H 2.755114 3.855746 4.315420 3.988775 4.828914 33 H 4.123288 4.468835 3.610862 5.446874 5.718829 34 H 2.909498 4.161984 4.710941 4.189727 5.156944 35 H 4.552300 3.809452 4.074756 5.574065 4.968756 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554215 4.615819 4.323923 5.523069 5.571902 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149297 40 H 2.154308 3.869912 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591600 7.107795 3.979087 5.090562 43 H 7.566526 8.278670 2.219612 8.921000 9.547904 44 H 5.482121 4.606837 7.994559 5.956907 5.141089 45 H 9.245342 9.484004 2.740934 10.617536 10.833429 46 H 7.273116 6.486979 2.665757 8.524225 7.850025 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695573 8.687910 4.628098 10.914057 10.011035 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857959 2.536434 9.744890 0.000000 25 C 2.089669 7.649407 5.229556 7.998861 0.000000 26 C 8.954563 3.030226 11.058679 1.403573 9.168600 27 C 7.979852 3.768087 9.669162 1.403586 7.765883 28 C 10.001082 4.411828 12.147706 2.425106 10.003212 29 C 9.135369 4.951215 10.891643 2.425923 8.729897 30 C 10.085451 5.212709 12.075199 2.799659 9.806377 31 C 11.320544 6.617610 13.334544 4.228263 10.891902 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774726 6.101612 4.628438 3.889821 34 H 2.645932 4.495238 5.140690 5.978571 4.132535 35 H 6.304370 4.871091 5.720385 4.863590 6.451911 36 H 5.961845 5.803234 4.323599 6.375073 6.415182 37 H 6.875979 4.698007 5.949082 5.370855 7.496778 38 H 3.671569 5.579659 5.076560 5.535327 3.129969 39 H 4.555885 7.206183 3.375134 7.309504 4.105546 40 H 4.635721 8.529861 2.164046 9.964693 5.930756 41 H 5.521433 9.389661 2.146654 9.745893 5.205949 42 H 1.080770 6.920717 4.803138 8.245183 3.149570 43 H 7.583068 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778037 8.577880 1.081206 45 H 9.134313 2.739032 11.322259 2.164496 9.572877 46 H 7.321304 4.028631 8.747736 2.148060 6.998053 47 H 10.884314 5.077075 13.148076 3.409861 10.945901 48 H 9.437162 5.892750 11.026531 3.411013 8.802648 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729722 4.906803 6.823013 6.145855 7.004499 34 H 7.021978 6.424199 8.241442 7.736908 8.559462 35 H 6.187004 4.660391 7.124841 5.840979 6.979131 36 H 7.660838 6.339976 8.715109 7.573938 8.679937 37 H 6.510591 5.574451 7.607193 6.818731 7.744318 38 H 6.873964 5.161490 7.720615 6.237212 7.446363 39 H 8.703655 6.880747 9.574877 7.945434 9.240761 40 H 11.149292 10.189571 12.374647 11.513554 12.544636 41 H 11.132860 9.363532 12.047625 10.425980 11.728993 42 H 9.277111 8.527595 10.405626 9.741109 10.619155 43 H 2.927945 4.311009 4.259807 5.312154 5.292816 44 H 9.750284 8.194530 10.476595 9.040001 10.153756 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319201 3.301865 0.000000 34 H 9.922305 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287978 4.726967 0.000000 36 H 9.954857 2.501473 4.742707 4.520644 1.775697 37 H 9.050274 2.484130 4.905698 4.855743 1.774315 38 H 8.611362 4.033207 2.565756 3.473827 3.486038 39 H 10.380501 4.308761 4.507652 4.621860 3.489771 40 H 13.894250 4.521066 6.126065 4.663046 6.454473 41 H 12.859139 5.806982 6.570257 6.160507 5.525870 42 H 11.902109 4.726167 3.641576 2.544433 6.711302 43 H 6.626893 5.172554 4.590390 5.260760 5.933797 44 H 11.144910 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842918 5.942476 7.045517 6.646691 46 H 4.597876 5.562338 4.407842 5.911581 3.817247 47 H 2.673530 8.957460 7.718435 9.087710 8.140900 48 H 2.673378 8.041147 6.631981 8.262831 6.066121 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670172 2.395802 0.000000 40 H 4.963709 6.182552 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303077 42 H 6.195778 7.015667 4.496994 5.225834 4.232030 43 H 6.849300 5.675191 6.556660 8.260940 9.374992 44 H 7.091291 8.242619 3.648784 4.462433 6.722094 45 H 7.969825 6.712250 7.409264 9.222954 11.206605 46 H 5.513221 4.975130 4.239875 5.852983 9.414996 47 H 9.700044 8.515756 8.756410 10.637370 13.289672 48 H 7.821448 7.238484 6.321584 7.909407 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585273 0.000000 44 H 5.411250 4.166685 9.274837 0.000000 45 H 11.589523 9.336313 2.281880 10.236917 0.000000 46 H 8.334115 7.931728 4.777185 7.398202 4.298749 47 H 13.104850 11.244266 4.716769 11.428432 2.459643 48 H 10.351442 10.132079 6.331953 8.992349 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052531922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509883136 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 4.72D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001140 -0.000001687 -0.000001430 2 9 0.000000809 -0.000001175 0.000001050 3 9 -0.000000588 0.000000899 0.000002604 4 8 -0.000000531 0.000000701 0.000000497 5 7 0.000000394 -0.000000591 0.000002277 6 7 0.000000021 -0.000000217 -0.000001303 7 7 -0.000000130 0.000000304 0.000002527 8 7 0.000000316 -0.000000412 0.000003906 9 7 -0.000000814 0.000001127 -0.000003248 10 6 0.000000075 0.000000025 0.000000617 11 6 0.000000229 -0.000000202 -0.000000566 12 6 0.000000549 -0.000000737 0.000001179 13 6 -0.000000092 0.000000306 0.000001055 14 6 -0.000000359 0.000000556 -0.000001236 15 6 0.000000453 -0.000000572 -0.000001110 16 6 0.000000132 -0.000000363 0.000001393 17 6 -0.000000896 0.000001115 0.000001287 18 6 0.000000515 -0.000000671 -0.000001876 19 6 0.000000017 -0.000000151 0.000001729 20 6 -0.000000982 0.000001309 0.000001987 21 6 0.000000497 -0.000000830 0.000003058 22 6 0.000001113 -0.000001551 -0.000001781 23 6 -0.000000488 0.000000711 0.000002044 24 6 0.000000270 -0.000000294 -0.000002116 25 6 -0.000000246 0.000000174 0.000003651 26 6 0.000000569 -0.000000760 -0.000002701 27 6 -0.000000381 0.000000539 -0.000001851 28 6 0.000000282 -0.000000416 -0.000002932 29 6 -0.000000670 0.000000906 -0.000002134 30 6 -0.000000336 0.000000447 -0.000002704 31 6 -0.000000447 0.000000882 -0.000003063 32 1 0.000000493 -0.000000706 -0.000000565 33 1 0.000000525 -0.000000781 0.000000858 34 1 0.000000893 -0.000001313 0.000001061 35 1 -0.000000732 0.000001040 -0.000001271 36 1 -0.000000585 0.000000823 -0.000000883 37 1 -0.000000236 0.000000358 -0.000002032 38 1 -0.000000586 0.000000821 0.000001278 39 1 -0.000001104 0.000001587 0.000001300 40 1 0.000000445 -0.000000640 0.000001923 41 1 -0.000001398 0.000001975 0.000002209 42 1 0.000000983 -0.000001471 0.000003014 43 1 0.000001514 -0.000002066 -0.000002120 44 1 -0.000000534 0.000000706 0.000004110 45 1 0.000001024 -0.000001422 -0.000002937 46 1 -0.000000612 0.000000895 -0.000001386 47 1 0.000000578 -0.000000753 -0.000003446 48 1 -0.000001089 0.000001577 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000028 Search for a local minimum. Step number 192 out of a maximum of 270 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 192 DE= 7.73D-12 DEPred=-6.78D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.65287941D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88911 0.11089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 -0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 0.00000 -0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 -0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 -0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 -0.00000 0.00000 0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 -0.00000 0.00000 -0.00000 1.92673 A55 2.14135 0.00000 -0.00000 0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 -0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 -0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 -0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A71 2.07540 0.00000 -0.00000 0.00000 -0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A73 2.07365 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.226640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634582 2.626972 2 9 0 -3.562404 -1.015012 1.752414 3 9 0 -6.953956 -0.905618 -1.479340 4 8 0 -0.769885 0.274440 -1.204624 5 7 0 -2.137361 1.986084 0.763362 6 7 0 1.555961 -1.068994 0.257762 7 7 0 -1.854333 2.696427 -0.350194 8 7 0 -3.725122 3.485990 0.631392 9 7 0 8.612487 0.930525 -1.744906 10 6 0 -1.497534 -0.216568 -0.102425 11 6 0 -0.873330 -1.583181 0.304558 12 6 0 -1.380419 0.793586 1.067059 13 6 0 -2.971690 -0.418607 -0.466270 14 6 0 -0.802344 -2.536691 -0.889506 15 6 0 0.488941 -1.406927 0.914056 16 6 0 -3.934270 -0.801765 0.468425 17 6 0 -3.417880 -0.209593 -1.772299 18 6 0 2.655415 -0.964858 1.078217 19 6 0 -5.274555 -0.972026 0.160016 20 6 0 -4.752569 -0.369356 -2.133839 21 6 0 -3.259368 2.458851 1.324992 22 6 0 2.411237 -1.234789 2.402464 23 6 0 -5.660623 -0.748170 -1.155037 24 6 0 3.942459 -0.572230 0.492000 25 6 0 -2.835264 3.584361 -0.383832 26 6 0 5.139127 -0.645813 1.221789 27 6 0 3.981920 -0.108092 -0.832036 28 6 0 6.341865 -0.258873 0.652615 29 6 0 5.179311 0.280010 -1.412990 30 6 0 6.366940 0.207619 -0.670679 31 6 0 7.604556 0.605878 -1.262799 32 1 0 -1.531690 -2.009322 1.068485 33 1 0 -0.329692 1.063322 1.196416 34 1 0 -1.763225 0.383639 2.000273 35 1 0 -0.133369 -2.135596 -1.652294 36 1 0 -1.793934 -2.674851 -1.328526 37 1 0 -0.424940 -3.511901 -0.571108 38 1 0 -0.984562 1.224267 -1.279133 39 1 0 -2.686332 0.080458 -2.518304 40 1 0 -5.988808 -1.266234 0.920294 41 1 0 -5.089205 -0.205153 -3.151719 42 1 0 -3.685220 2.035943 2.223805 43 1 0 3.094480 -1.210492 3.240060 44 1 0 -2.900089 4.327755 -1.166244 45 1 0 5.136994 -1.019396 2.240763 46 1 0 3.056255 -0.054393 -1.394968 47 1 0 7.263712 -0.320110 1.221982 48 1 0 5.202769 0.640857 -2.436318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546376 4.266723 6.301646 0.000000 5 N 4.998357 3.466345 6.049070 2.944942 0.000000 6 N 2.562184 5.332406 8.686939 3.058259 4.819726 7 N 5.870422 4.594915 6.344751 2.787848 1.350815 8 N 7.094304 4.641356 5.845236 4.734811 2.188177 9 N 9.345413 12.815785 15.676610 9.420789 11.088952 10 C 3.816016 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593829 2.915784 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112563 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834307 2.983361 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254465 9.944075 4.298826 5.637189 19 C 6.553966 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558639 21 C 5.883522 3.513153 5.730088 4.167510 1.340834 22 C 1.712617 6.012924 10.143155 5.040674 5.809511 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622839 11.078321 5.079525 6.601729 25 C 7.016867 5.123135 6.190612 3.986861 2.087489 26 C 4.703081 8.725509 12.393799 6.453740 7.751407 27 C 4.966723 8.026127 10.984009 4.781716 6.661567 28 C 6.077430 9.993791 13.481186 7.369583 8.772080 29 C 6.285474 9.386929 12.191238 5.952846 7.821821 30 C 6.759674 10.293594 13.391770 7.157083 8.805825 31 C 8.184273 11.679888 14.638367 8.381199 10.045658 32 H 2.797567 2.362247 6.091843 3.311034 4.052556 33 H 3.242698 3.883172 7.410619 2.565365 2.075257 34 H 3.292170 2.292314 6.380720 3.357084 2.058581 35 H 4.400373 4.960447 6.932761 2.532556 5.180698 36 H 4.822502 3.921064 5.456992 3.124476 5.120377 37 H 3.893434 4.634317 7.088417 3.854441 5.911095 38 H 5.145692 4.566171 6.341148 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331556 3.834334 40 H 6.972104 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370546 42 H 5.779742 3.089599 5.748974 4.832825 2.128672 43 H 2.449532 6.823885 11.105708 6.074007 6.612435 44 H 7.958804 6.123919 6.627221 4.579148 3.128667 45 H 4.435731 8.713095 12.650818 6.959593 8.008238 46 H 4.892908 7.391580 10.046693 3.844960 5.982942 47 H 6.781244 10.861355 14.483855 8.413120 9.690668 48 H 7.109332 9.854726 12.292004 6.109331 8.119427 6 7 8 9 10 6 N 0.000000 7 N 5.116454 0.000000 8 N 6.984076 2.255388 0.000000 9 N 7.602850 10.705977 12.821615 0.000000 10 C 3.190642 2.945206 4.382873 10.306605 0.000000 11 C 2.483552 4.439156 5.825464 10.024956 1.556565 12 C 3.570223 2.419505 3.596732 10.381911 1.549781 13 C 4.631074 3.311405 4.125337 11.732358 1.531776 14 C 3.005322 5.364985 6.865016 10.069377 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151340 4.295945 12.857713 2.570216 17 C 5.440478 3.593329 4.419215 12.084302 2.544848 18 C 1.375787 5.981906 7.792366 6.859242 4.381877 19 C 6.831903 5.041407 4.743083 14.145613 3.860762 20 C 6.782831 4.580414 4.854466 13.433752 3.839953 21 C 6.063997 2.199277 1.324018 12.357225 3.507057 22 C 2.314894 6.420800 7.942125 7.768190 4.752866 23 C 7.360572 5.196236 4.986542 14.383590 4.326882 24 C 2.448881 6.707921 8.676427 5.391770 5.483919 25 C 6.430257 1.323550 1.353589 11.829893 4.039279 26 C 3.734636 7.908867 9.797718 4.832220 6.781081 27 C 2.827768 6.493023 8.628879 4.832619 5.528880 28 C 4.870019 8.770239 10.740982 3.509772 7.875789 29 C 4.211875 7.512706 9.682290 3.509991 6.822348 30 C 5.063325 8.595708 10.690782 2.592111 7.896379 31 C 6.457771 9.730047 11.842492 1.163507 9.212542 32 H 3.327924 4.925528 5.933014 10.929877 2.141533 33 H 2.997254 2.717271 4.209218 9.414435 2.165401 34 H 4.020383 3.298785 3.917583 11.044494 2.202767 35 H 2.764017 5.292035 7.051110 9.268208 2.818813 36 H 4.039416 5.459983 6.747350 11.021149 2.763029 37 H 3.252506 6.374583 7.829923 10.138444 3.497047 38 H 3.751712 1.945940 4.034373 9.612834 1.929712 39 H 5.198541 3.498031 4.753664 11.357116 2.708862 40 H 7.576371 5.866065 5.271753 15.004229 4.724331 41 H 7.518578 5.170310 5.458680 13.820465 4.711520 42 H 6.401245 3.227051 2.154068 12.969434 3.907829 43 H 3.358744 7.255666 8.681536 7.738361 5.765994 44 H 7.142063 2.102564 2.149592 12.017297 4.873371 45 H 4.093721 8.330609 10.071032 5.636205 7.081810 46 H 2.451900 5.724722 7.913756 5.653692 4.736451 47 H 5.836863 9.731905 11.644298 3.490803 8.861388 48 H 4.845706 7.640678 9.859658 3.491152 7.146768 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829217 4.486603 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402296 5.860729 4.277697 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828859 20 C 4.740005 4.792659 2.440234 4.674396 6.151393 21 C 4.803383 2.523903 3.401639 5.991361 5.400271 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183839 6.521675 24 C 4.924325 5.525321 6.981930 5.317972 3.577938 25 C 5.570148 3.465556 4.006141 6.469601 6.135780 26 C 6.153828 6.678344 8.287733 6.582861 4.722099 27 C 5.200114 5.759711 6.970144 5.365686 4.115424 28 C 7.343975 7.804685 9.381883 7.655477 5.970184 29 C 6.561700 7.031675 8.235482 6.632348 5.500951 30 C 7.521938 7.961448 9.361834 7.679698 6.298334 31 C 8.895119 9.284032 10.655562 8.982820 7.708570 32 H 1.094815 2.806988 2.638077 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187429 2.617635 34 H 2.745131 1.088800 2.861437 4.219294 3.075426 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235549 2.687235 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728869 39 H 3.744759 3.881854 2.131042 3.612736 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968732 2.862450 3.710855 6.238001 5.567083 43 H 4.949706 5.363113 7.152789 5.830725 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978520 45 H 6.339617 6.865942 8.569699 6.883060 4.849199 46 H 4.546121 5.144388 6.109931 4.615851 3.708374 47 H 8.285437 8.716955 10.374167 8.627449 6.868297 48 H 7.026928 7.458910 8.474982 6.967842 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091324 6.838666 4.145969 4.710830 22 C 6.647817 7.242808 1.373360 8.010557 8.523329 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880108 7.709289 1.467750 9.231652 9.085136 25 C 4.601332 4.081834 7.278773 5.196785 4.729743 26 C 9.105955 9.076189 2.508231 10.472752 10.449034 27 C 8.052233 7.459989 2.478453 9.349486 8.834832 28 C 10.292114 10.056603 3.777495 11.648711 11.439537 29 C 9.368421 8.618613 3.758438 10.645434 9.979155 30 C 10.413037 9.855472 4.267172 11.730559 11.230192 31 C 11.752579 11.064297 5.695750 13.053187 12.426115 32 H 2.755115 3.855748 4.315420 3.988777 4.828916 33 H 4.123288 4.468835 3.610866 5.446874 5.718829 34 H 2.909498 4.161984 4.710946 4.189727 5.156943 35 H 4.552297 3.809449 4.074756 5.574062 4.968752 36 H 3.364301 2.985236 5.339775 4.150915 3.836321 37 H 4.554214 4.615819 4.323921 5.523068 5.571902 38 H 3.982404 2.867090 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346038 4.591596 7.107801 3.979081 5.090556 43 H 7.566528 8.278670 2.219612 8.921003 9.547904 44 H 5.482121 4.606836 7.994560 5.956906 5.141087 45 H 9.245344 9.484003 2.740934 10.617538 10.833428 46 H 7.273118 6.486978 2.665757 8.524226 7.850023 47 H 11.233639 11.093887 4.655402 12.600036 12.476176 48 H 9.695575 8.687909 4.628098 10.914058 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711853 8.834452 0.000000 24 C 7.857967 2.536434 9.744890 0.000000 25 C 2.089669 7.649406 5.229555 7.998866 0.000000 26 C 8.954569 3.030226 11.058679 1.403574 9.168603 27 C 7.979864 3.768088 9.669161 1.403586 7.765893 28 C 10.001090 4.411828 12.147706 2.425106 10.003218 29 C 9.135382 4.951216 10.891642 2.425923 8.729909 30 C 10.085463 5.212709 12.075198 2.799659 9.806386 31 C 11.320558 6.617611 13.334543 4.228264 10.891913 32 H 4.797421 4.233920 4.856197 5.688926 5.924342 33 H 3.247620 3.774726 6.101611 4.628446 3.889821 34 H 2.645932 4.495241 5.140690 5.978578 4.132535 35 H 6.304368 4.871092 5.720381 4.863588 6.451910 36 H 5.961842 5.803234 4.323596 6.375072 6.415181 37 H 6.875978 4.698007 5.949081 5.370851 7.496777 38 H 3.671568 5.579656 5.076560 5.535327 3.129969 39 H 4.555881 7.206181 3.375134 7.309501 4.105544 40 H 4.635718 8.529864 2.164046 9.964695 5.930756 41 H 5.521428 9.389661 2.146654 9.745891 5.205946 42 H 1.080770 6.920722 4.803132 8.245193 3.149570 43 H 7.583071 1.081193 9.807266 2.945892 8.443049 44 H 3.134987 8.478665 5.778035 8.577884 1.081206 45 H 9.134317 2.739031 11.322260 2.164496 9.572877 46 H 7.321317 4.028632 8.747735 2.148060 6.998066 47 H 10.884321 5.077075 13.148076 3.409862 10.945905 48 H 9.437178 5.892751 11.026530 3.411013 8.802663 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386172 33 H 5.729727 4.906815 6.823020 6.145868 7.004510 34 H 7.021984 6.424209 8.241449 7.736918 8.559471 35 H 6.187004 4.660386 7.124840 5.840975 6.979128 36 H 7.660837 6.339972 8.715108 7.573934 8.679934 37 H 6.510590 5.574444 7.607190 6.818723 7.744312 38 H 6.873963 5.161494 7.720614 6.237216 7.446366 39 H 8.703653 6.880744 9.574874 7.945431 9.240759 40 H 11.149294 10.189572 12.374649 11.513556 12.544638 41 H 11.132858 9.363528 12.047623 10.425976 11.728989 42 H 9.277119 8.527608 10.405636 9.741123 10.619168 43 H 2.927945 4.311009 4.259808 5.312155 5.292817 44 H 9.750285 8.194540 10.476599 9.040012 10.153764 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319212 3.301864 0.000000 34 H 9.922316 2.578391 1.778530 0.000000 35 H 8.218447 3.061681 4.287980 4.726968 0.000000 36 H 9.954854 2.501472 4.742707 4.520643 1.775697 37 H 9.050268 2.484131 4.905699 4.855743 1.774315 38 H 8.611366 4.033207 2.565755 3.473827 3.486038 39 H 10.380498 4.308763 4.507651 4.621860 3.489769 40 H 13.894253 4.521067 6.126065 4.663046 6.454469 41 H 12.859135 5.806984 6.570256 6.160507 5.525866 42 H 11.902123 4.726164 3.641577 2.544433 6.711299 43 H 6.626894 5.172554 4.590389 5.260763 5.933797 44 H 11.144921 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842919 5.942477 7.045521 6.646693 46 H 4.597876 5.562337 4.407857 5.911592 3.817240 47 H 2.673531 8.957460 7.718441 9.087716 8.140900 48 H 2.673378 8.041146 6.631995 8.262842 6.066115 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131082 4.670173 2.395802 0.000000 40 H 4.963705 6.182551 6.006876 4.954179 0.000000 41 H 4.503582 6.272918 4.732644 2.501317 4.303076 42 H 6.195773 7.015664 4.496993 5.225830 4.232025 43 H 6.849300 5.675192 6.556656 8.260938 9.374996 44 H 7.091291 8.242619 3.648784 4.462431 6.722094 45 H 7.969826 6.712251 7.409260 9.222952 11.206607 46 H 5.513216 4.975121 4.239881 5.852981 9.414997 47 H 9.700043 8.515754 8.756409 10.637367 13.289675 48 H 7.821443 7.238475 6.321590 7.909405 11.838718 41 42 43 44 45 41 H 0.000000 42 H 5.990822 0.000000 43 H 10.432557 7.585279 0.000000 44 H 5.411247 4.166685 9.274835 0.000000 45 H 11.589521 9.336319 2.281879 10.236915 0.000000 46 H 8.334112 7.931741 4.777186 7.398215 4.298749 47 H 13.104847 11.244276 4.716769 11.428435 2.459643 48 H 10.351437 10.132095 6.331954 8.992364 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051609456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508960561 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3341 1618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 125. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001172 -0.000001708 -0.000001407 2 9 0.000000822 -0.000001157 0.000001049 3 9 -0.000000605 0.000000898 0.000002603 4 8 -0.000000577 0.000000739 0.000000518 5 7 0.000000321 -0.000000542 0.000002321 6 7 0.000000124 -0.000000133 -0.000001350 7 7 -0.000000157 0.000000194 0.000002516 8 7 0.000000301 -0.000000423 0.000003991 9 7 -0.000000860 0.000001146 -0.000003218 10 6 0.000000045 -0.000000007 0.000000610 11 6 0.000000153 -0.000000174 -0.000000577 12 6 0.000000503 -0.000000724 0.000001157 13 6 -0.000000153 0.000000291 0.000001076 14 6 -0.000000366 0.000000533 -0.000001244 15 6 0.000000454 -0.000000608 -0.000001050 16 6 0.000000127 -0.000000354 0.000001234 17 6 -0.000000824 0.000001097 0.000001401 18 6 0.000000489 -0.000000706 -0.000001888 19 6 0.000000086 -0.000000131 0.000001760 20 6 -0.000000966 0.000001309 0.000001977 21 6 0.000000594 -0.000000862 0.000003068 22 6 0.000001107 -0.000001544 -0.000001778 23 6 -0.000000524 0.000000706 0.000002087 24 6 0.000000294 -0.000000295 -0.000002120 25 6 -0.000000218 0.000000205 0.000003604 26 6 0.000000498 -0.000000792 -0.000002719 27 6 -0.000000403 0.000000531 -0.000001779 28 6 0.000000285 -0.000000471 -0.000002820 29 6 -0.000000773 0.000000929 -0.000002200 30 6 -0.000000422 0.000000429 -0.000002672 31 6 -0.000000229 0.000000926 -0.000003173 32 1 0.000000509 -0.000000704 -0.000000579 33 1 0.000000529 -0.000000765 0.000000862 34 1 0.000000903 -0.000001309 0.000001058 35 1 -0.000000729 0.000001038 -0.000001273 36 1 -0.000000572 0.000000825 -0.000000878 37 1 -0.000000233 0.000000350 -0.000002031 38 1 -0.000000562 0.000000816 0.000001258 39 1 -0.000001110 0.000001573 0.000001300 40 1 0.000000441 -0.000000630 0.000001916 41 1 -0.000001405 0.000001972 0.000002185 42 1 0.000001014 -0.000001443 0.000002977 43 1 0.000001491 -0.000002068 -0.000002138 44 1 -0.000000534 0.000000723 0.000004088 45 1 0.000001032 -0.000001429 -0.000002950 46 1 -0.000000606 0.000000905 -0.000001383 47 1 0.000000603 -0.000000754 -0.000003458 48 1 -0.000001069 0.000001601 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004088 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000035 Search for a local minimum. Step number 193 out of a maximum of 270 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 193 DE= -3.50D-11 DEPred=-1.23D-12 R= 2.85D+01 Trust test= 2.85D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.32709605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005123 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.655259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634644 2.626961 2 9 0 -3.562394 -1.014980 1.752430 3 9 0 -6.953978 -0.905591 -1.479290 4 8 0 -0.769890 0.274394 -1.204659 5 7 0 -2.137320 1.986082 0.763323 6 7 0 1.555950 -1.069004 0.257761 7 7 0 -1.854302 2.696403 -0.350251 8 7 0 -3.725049 3.486024 0.631369 9 7 0 8.612457 0.930632 -1.744862 10 6 0 -1.497531 -0.216591 -0.102444 11 6 0 -0.873338 -1.583204 0.304553 12 6 0 -1.380391 0.793578 1.067025 13 6 0 -2.971694 -0.418618 -0.466270 14 6 0 -0.802360 -2.536728 -0.889501 15 6 0 0.488933 -1.406956 0.914051 16 6 0 -3.934270 -0.801748 0.468442 17 6 0 -3.417894 -0.209620 -1.772298 18 6 0 2.655405 -0.964882 1.078216 19 6 0 -5.274560 -0.971995 0.160049 20 6 0 -4.752589 -0.369371 -2.133822 21 6 0 -3.259303 2.458884 1.324973 22 6 0 2.411232 -1.234840 2.402458 23 6 0 -5.660639 -0.748155 -1.155004 24 6 0 3.942446 -0.572230 0.492006 25 6 0 -2.835213 3.584359 -0.383878 26 6 0 5.139119 -0.645854 1.221781 27 6 0 3.981896 -0.108027 -0.832008 28 6 0 6.341853 -0.258888 0.652618 29 6 0 5.179283 0.280101 -1.412952 30 6 0 6.366918 0.207671 -0.670654 31 6 0 7.604530 0.605959 -1.262763 32 1 0 -1.531703 -2.009332 1.068484 33 1 0 -0.329659 1.063301 1.196370 34 1 0 -1.763193 0.383646 2.000247 35 1 0 -0.133374 -2.135649 -1.652289 36 1 0 -1.793949 -2.674879 -1.328524 37 1 0 -0.424970 -3.511940 -0.571090 38 1 0 -0.984556 1.224222 -1.279178 39 1 0 -2.686350 0.080408 -2.518314 40 1 0 -5.988810 -1.266182 0.920339 41 1 0 -5.089234 -0.205181 -3.151701 42 1 0 -3.685143 2.036000 2.223801 43 1 0 3.094477 -1.210554 3.240052 44 1 0 -2.900039 4.327743 -1.166300 45 1 0 5.136992 -1.019491 2.240737 46 1 0 3.056227 -0.054299 -1.394929 47 1 0 7.263705 -0.320155 1.221974 48 1 0 5.202734 0.640999 -2.436262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770165 4.686024 0.000000 4 O 4.546403 4.266724 6.301645 0.000000 5 N 4.998385 3.466344 6.049072 2.944945 0.000000 6 N 2.562184 5.332391 8.686939 3.058255 4.819688 7 N 5.870458 4.594911 6.344745 2.787848 1.350815 8 N 7.094328 4.641365 5.845268 4.734822 2.188177 9 N 9.345411 12.815749 15.676610 9.420769 11.088854 10 C 3.816033 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593855 2.915784 6.358913 2.408903 1.444730 13 C 4.998082 2.372173 4.137866 2.423515 2.826776 14 C 3.952692 4.112578 6.391468 2.828919 4.996975 15 C 1.749285 4.155691 7.834307 2.983372 4.293324 16 C 5.234478 1.353656 3.594868 3.737733 3.329862 17 C 6.232854 3.618451 3.615814 2.751074 3.590313 18 C 2.536819 6.254446 9.944073 4.298834 5.637160 19 C 6.553959 2.338597 2.347826 4.869083 4.353898 20 C 7.393723 4.115377 2.358401 4.140008 4.558644 21 C 5.883542 3.513163 5.730114 4.167519 1.340834 22 C 1.712618 6.012909 10.143151 5.040696 5.809512 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622815 11.078320 5.079523 6.601676 25 C 7.016899 5.123136 6.190622 3.986868 2.087490 26 C 4.703081 8.725489 12.393798 6.453747 7.751377 27 C 4.966721 8.026094 10.984008 4.781693 6.661470 28 C 6.077429 9.993767 13.481186 7.369583 8.772031 29 C 6.285473 9.386894 12.191238 5.952821 7.821715 30 C 6.759673 10.293562 13.391770 7.157069 8.805742 31 C 8.184271 11.679855 14.638368 8.381182 10.045567 32 H 2.797562 2.362250 6.091836 3.311034 4.052559 33 H 3.242735 3.883172 7.410620 2.565369 2.075257 34 H 3.292188 2.292311 6.380718 3.357084 2.058581 35 H 4.400357 4.960462 6.932792 2.532554 5.180700 36 H 4.822490 3.921090 5.457014 3.124460 5.120380 37 H 3.893407 4.634326 7.088428 3.854439 5.911095 38 H 5.145724 4.566171 6.341147 0.976631 2.465990 39 H 6.426541 4.495174 4.501601 2.331553 3.834341 40 H 6.972094 2.577397 2.611474 5.841756 5.043396 41 H 8.346444 5.199761 2.600923 4.762110 5.370553 42 H 5.779755 3.089617 5.749011 4.832836 2.128672 43 H 2.449533 6.823870 11.105703 6.074032 6.612441 44 H 7.958838 6.123919 6.627229 4.579154 3.128668 45 H 4.435730 8.713081 12.650815 6.959609 8.008236 46 H 4.892907 7.391544 10.046691 3.844920 5.982821 47 H 6.781244 10.861334 14.483855 8.413125 9.690633 48 H 7.109330 9.854687 12.292004 6.109294 8.119297 6 7 8 9 10 6 N 0.000000 7 N 5.116423 0.000000 8 N 6.984040 2.255387 0.000000 9 N 7.602850 10.705883 12.821487 0.000000 10 C 3.190627 2.945204 4.382885 10.306576 0.000000 11 C 2.483552 4.439154 5.825473 10.024958 1.556564 12 C 3.570184 2.419506 3.596733 10.381835 1.549781 13 C 4.631067 3.311402 4.125359 11.732341 1.531777 14 C 3.005336 5.364982 6.865035 10.069409 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500757 4.151335 4.295965 12.857690 2.570217 17 C 5.440478 3.593328 4.419247 12.084298 2.544849 18 C 1.375787 5.981888 7.792332 6.859242 4.381869 19 C 6.831897 5.041400 4.743107 14.145597 3.860762 20 C 6.782833 4.580411 4.854502 13.433754 3.839953 21 C 6.063958 2.199276 1.324018 12.357108 3.507068 22 C 2.314894 6.420814 7.942119 7.768187 4.752872 23 C 7.360571 5.196231 4.986574 14.383585 4.326882 24 C 2.448881 6.707879 8.676366 5.391769 5.483903 25 C 6.430226 1.323550 1.353589 11.829780 4.039285 26 C 3.734634 7.908849 9.797677 4.832221 6.781074 27 C 2.827771 6.492929 8.628771 4.832619 5.528849 28 C 4.870018 8.770202 10.740919 3.509773 7.875776 29 C 4.211877 7.512601 9.682165 3.509991 6.822315 30 C 5.063325 8.595632 10.690680 2.592111 7.896354 31 C 6.457772 9.729961 11.842376 1.163507 9.212515 32 H 3.327925 4.925528 5.933024 10.929880 2.141533 33 H 2.997204 2.717277 4.209214 9.414345 2.165402 34 H 4.020343 3.298786 3.917583 11.044417 2.202765 35 H 2.764026 5.292034 7.051130 9.268237 2.818817 36 H 4.039425 5.459976 6.747374 11.021176 2.763027 37 H 3.252533 6.374581 7.829938 10.138504 3.497047 38 H 3.751698 1.945940 4.034382 9.612789 1.929711 39 H 5.198543 3.498033 4.753696 11.357118 2.708861 40 H 7.576363 5.866057 5.271772 15.004208 4.724332 41 H 7.518583 5.170309 5.458719 13.820477 4.711521 42 H 6.401205 3.227051 2.154067 12.969313 3.907842 43 H 3.358744 7.255688 8.681533 7.738356 5.766003 44 H 7.142036 2.102564 2.149592 12.017182 4.873376 45 H 4.093716 8.330623 10.071023 5.636207 7.081811 46 H 2.451906 5.724597 7.913626 5.653692 4.736409 47 H 5.836861 9.731884 11.644248 3.490804 8.861380 48 H 4.845710 7.640542 9.859504 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905515 3.061294 0.000000 15 C 1.502776 2.891387 3.854613 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829233 4.486599 17 C 3.560169 3.635874 1.395881 3.610510 4.890131 18 C 3.665093 4.402267 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449835 4.852888 5.828856 20 C 4.740005 4.792661 2.440234 4.674408 6.151396 21 C 4.803390 2.523904 3.401659 5.991377 5.400263 22 C 3.912923 4.502695 6.153999 4.781116 2.437255 23 C 5.074038 5.063090 2.795241 5.183856 6.521675 24 C 4.924326 5.525275 6.981921 5.317987 3.577938 25 C 5.570152 3.465558 4.006151 6.469610 6.135780 26 C 6.153826 6.678317 8.287728 6.582863 4.722097 27 C 5.200117 5.759630 6.970125 5.365724 4.115426 28 C 7.343974 7.804644 9.381875 7.655486 5.970183 29 C 6.561703 7.031590 8.235462 6.632388 5.500953 30 C 7.521939 7.961382 9.361820 7.679723 6.298334 31 C 8.895120 9.283960 10.655546 8.982850 7.708571 32 H 1.094815 2.806991 2.638071 2.154946 2.114161 33 H 2.845156 1.092482 3.455547 4.187423 2.617626 34 H 2.745127 1.088800 2.861435 4.219292 3.075411 35 H 2.163787 4.186895 3.522910 1.090987 2.739410 36 H 2.169382 4.235550 2.687244 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728876 39 H 3.744756 3.881856 2.131041 3.612735 4.906711 40 H 5.162145 5.049916 3.426957 5.638180 6.479275 41 H 5.623025 5.705321 3.426524 5.378750 7.006465 42 H 4.968742 2.862451 3.710882 6.238023 5.567073 43 H 4.949706 5.363118 7.152791 5.830719 3.498245 44 H 6.419518 4.448303 4.798242 7.183164 6.978522 45 H 6.339610 6.865937 8.569698 6.883044 4.849194 46 H 4.546127 5.144287 6.109907 4.615907 3.708378 47 H 8.285434 8.716926 10.374162 8.627451 6.868295 48 H 7.026934 7.458809 8.474959 6.967895 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385809 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438160 4.091350 6.838628 4.145990 4.710859 22 C 6.647810 7.242815 1.373360 8.010548 8.523333 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880094 7.709291 1.467750 9.231641 9.085140 25 C 4.601338 4.081851 7.278751 5.196791 4.729759 26 C 9.105943 9.076193 2.508231 10.472743 10.449038 27 C 8.052211 7.459984 2.478454 9.349471 8.834832 28 C 10.292100 10.056606 3.777494 11.648700 11.439542 29 C 9.368398 8.618609 3.758438 10.645417 9.979156 30 C 10.413017 9.855470 4.267171 11.730545 11.230195 31 C 11.752557 11.064295 5.695749 13.053172 12.426118 32 H 2.755111 3.855739 4.315419 3.988772 4.828908 33 H 4.123288 4.468838 3.610831 5.446873 5.718832 34 H 2.909495 4.161982 4.710911 4.189724 5.156942 35 H 4.552318 3.809470 4.074757 5.574088 4.968779 36 H 3.364325 2.985236 5.339779 4.150942 3.836330 37 H 4.554223 4.615822 4.323936 5.523079 5.571908 38 H 3.982404 2.867090 4.857860 5.029799 4.179477 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650905 1.083854 3.414734 41 H 3.846462 2.167060 8.857131 3.404415 1.084604 42 H 3.346067 4.591627 7.107757 3.979114 5.090593 43 H 7.566520 8.278678 2.219612 8.920993 9.547909 44 H 5.482125 4.606850 7.994542 5.956910 5.141101 45 H 9.245336 9.484009 2.740933 10.617530 10.833432 46 H 7.273093 6.486970 2.665758 8.524209 7.850022 47 H 11.233627 11.093892 4.655401 12.600026 12.476182 48 H 9.695548 8.687901 4.628098 10.914040 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711878 8.834449 0.000000 24 C 7.857904 2.536434 9.744887 0.000000 25 C 2.089669 7.649414 5.229565 7.998817 0.000000 26 C 8.954525 3.030226 11.058677 1.403573 9.168578 27 C 7.979759 3.768085 9.669156 1.403586 7.765792 28 C 10.001027 4.411827 12.147704 2.425106 10.003171 29 C 9.135264 4.951213 10.891637 2.425923 8.729792 30 C 10.085366 5.212706 12.075194 2.799659 9.806298 31 C 11.320449 6.617608 13.334539 4.228263 10.891811 32 H 4.797431 4.233917 4.856190 5.688927 5.924346 33 H 3.247614 3.774730 6.101613 4.628388 3.889823 34 H 2.645931 4.495230 5.140687 5.978529 4.132535 35 H 6.304383 4.871084 5.720410 4.863599 6.451922 36 H 5.961864 5.803231 4.323617 6.375083 6.415189 37 H 6.875989 4.698001 5.949091 5.370883 7.496785 38 H 3.671575 5.579678 5.076558 5.535312 3.129975 39 H 4.555906 7.206193 3.375134 7.309507 4.105564 40 H 4.635736 8.529851 2.164046 9.964681 5.930759 41 H 5.521457 9.389668 2.146654 9.745900 5.205964 42 H 1.080770 6.920701 4.803169 8.245125 3.149570 43 H 7.583062 1.081193 9.807262 2.945890 8.443062 44 H 3.134987 8.478678 5.778043 8.577839 1.081206 45 H 9.134303 2.739033 11.322258 2.164496 9.572884 46 H 7.321193 4.028629 8.747728 2.148060 6.997938 47 H 10.884271 5.077075 13.148075 3.409861 10.945873 48 H 9.437036 5.892748 11.026524 3.411013 8.802513 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512414 8.386173 33 H 5.729694 4.906714 6.822971 6.145764 7.004429 34 H 7.021951 6.424132 8.241404 7.736836 8.559403 35 H 6.186999 4.660426 7.124844 5.841015 6.979151 36 H 7.660837 6.340003 8.715114 7.573968 8.679955 37 H 6.510601 5.574511 7.607214 6.818795 7.744363 38 H 6.873964 5.161444 7.720604 6.237161 7.446331 39 H 8.703662 6.880745 9.574883 7.945432 9.240763 40 H 11.149281 10.189554 12.374634 11.513537 12.544620 41 H 11.132867 9.363537 12.047634 10.425986 11.729000 42 H 9.277067 8.527504 10.405565 9.741006 10.619067 43 H 2.927945 4.311004 4.259805 5.312148 5.292811 44 H 9.750265 8.194440 10.476556 9.039895 10.153677 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319126 3.301869 0.000000 34 H 9.922243 2.578394 1.778530 0.000000 35 H 8.218474 3.061680 4.287968 4.726963 0.000000 36 H 9.954879 2.501475 4.742702 4.520646 1.775697 37 H 9.050325 2.484128 4.905693 4.855739 1.774315 38 H 8.611325 4.033207 2.565759 3.473827 3.486037 39 H 10.380502 4.308753 4.507654 4.621858 3.489784 40 H 13.894234 4.521064 6.126064 4.663043 6.454496 41 H 12.859147 5.806975 6.570260 6.160506 5.525893 42 H 11.902011 4.726180 3.641570 2.544433 6.711319 43 H 6.626888 5.172552 4.590400 5.260756 5.933787 44 H 11.144817 6.857487 4.779712 5.184144 7.047415 45 H 4.583158 6.842913 5.942475 7.045509 6.646670 46 H 4.597876 5.562343 4.407731 5.911500 3.817304 47 H 2.673531 8.957459 7.718406 9.087680 8.140896 48 H 2.673378 8.041153 6.631872 8.262747 6.066172 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982529 4.821385 0.000000 39 H 3.131068 4.670170 2.395803 0.000000 40 H 4.963736 6.182564 6.006874 4.954178 0.000000 41 H 4.503586 6.272923 4.732643 2.501318 4.303076 42 H 6.195806 7.015681 4.497001 5.225858 4.232056 43 H 6.849296 5.675182 6.556683 8.260952 9.374981 44 H 7.091295 8.242625 3.648789 4.462450 6.722095 45 H 7.969811 6.712235 7.409278 9.222962 11.206595 46 H 5.513261 4.975211 4.239805 5.852976 9.414978 47 H 9.700044 8.515767 8.756407 10.637377 13.289661 48 H 7.821489 7.238565 6.321515 7.909402 11.838697 41 42 43 44 45 41 H 0.000000 42 H 5.990859 0.000000 43 H 10.432565 7.585258 0.000000 44 H 5.411265 4.166685 9.274854 0.000000 45 H 11.589529 9.336294 2.281887 10.236928 0.000000 46 H 8.334119 7.931622 4.777180 7.398086 4.298750 47 H 13.104859 11.244216 4.716769 11.428408 2.459645 48 H 10.351448 10.131958 6.331946 8.992209 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057085829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514437718 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001411 -0.000001719 -0.000001109 2 9 0.000000919 -0.000001139 0.000000950 3 9 -0.000000669 0.000000920 0.000002541 4 8 -0.000000512 0.000000938 0.000000789 5 7 0.000000344 -0.000000240 0.000001888 6 7 0.000000006 -0.000000439 -0.000001307 7 7 -0.000000214 0.000000225 0.000002643 8 7 -0.000000059 -0.000000626 0.000003822 9 7 -0.000000610 0.000001132 -0.000003308 10 6 -0.000000274 0.000000334 0.000000346 11 6 0.000000295 -0.000000578 -0.000000604 12 6 0.000000279 -0.000000841 0.000001061 13 6 -0.000000169 0.000000202 0.000001469 14 6 -0.000000423 0.000000779 -0.000001116 15 6 0.000000315 -0.000000404 -0.000001534 16 6 0.000000530 -0.000000240 0.000001173 17 6 -0.000000771 0.000001138 0.000001400 18 6 0.000000923 -0.000000474 -0.000001454 19 6 -0.000000139 -0.000000157 0.000001628 20 6 -0.000000846 0.000001354 0.000001843 21 6 0.000000492 -0.000000668 0.000003303 22 6 0.000001025 -0.000001478 -0.000002157 23 6 -0.000000561 0.000000574 0.000002293 24 6 -0.000000049 -0.000000399 -0.000002191 25 6 0.000000445 0.000000003 0.000003604 26 6 0.000000382 -0.000000734 -0.000002736 27 6 -0.000000284 0.000000394 -0.000001502 28 6 0.000000498 -0.000000211 -0.000003433 29 6 -0.000000448 0.000000975 -0.000002152 30 6 -0.000000184 0.000000348 -0.000002533 31 6 -0.000000952 0.000000820 -0.000002880 32 1 0.000000420 -0.000000743 -0.000000546 33 1 0.000000576 -0.000000838 0.000000783 34 1 0.000000962 -0.000001222 0.000001166 35 1 -0.000000737 0.000001015 -0.000001293 36 1 -0.000000611 0.000000808 -0.000000908 37 1 -0.000000196 0.000000290 -0.000002048 38 1 -0.000000576 0.000000709 0.000001211 39 1 -0.000001189 0.000001602 0.000001228 40 1 0.000000450 -0.000000634 0.000001917 41 1 -0.000001379 0.000001971 0.000002245 42 1 0.000000979 -0.000001604 0.000003136 43 1 0.000001386 -0.000002114 -0.000002151 44 1 -0.000000595 0.000000697 0.000004172 45 1 0.000001057 -0.000001404 -0.000002945 46 1 -0.000000664 0.000000900 -0.000001404 47 1 0.000000490 -0.000000754 -0.000003486 48 1 -0.000001071 0.000001532 -0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004172 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000099 Search for a local minimum. Step number 194 out of a maximum of 270 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 194 DE= 5.00D-12 DEPred=-1.66D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.06434179D-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: 0.36071 0.63929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003190 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 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1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 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D6 -0.76816 0.00000 -0.00000 0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 -0.00000 0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 -0.00001 -0.00000 -0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 0.00000 0.01324 D10 -1.01195 -0.00000 -0.00001 -0.00000 -0.00001 -1.01196 D11 1.06780 -0.00000 -0.00001 -0.00000 -0.00001 1.06779 D12 3.13578 -0.00000 -0.00001 -0.00000 -0.00001 3.13577 D13 1.94647 -0.00000 -0.00001 -0.00000 -0.00002 1.94646 D14 -2.25696 -0.00000 -0.00001 -0.00000 -0.00002 -2.25698 D15 -0.18898 -0.00000 -0.00002 -0.00000 -0.00002 -0.18900 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 -0.00000 -0.00000 -0.00000 3.12960 D18 -2.99361 0.00000 0.00001 0.00000 0.00001 -2.99360 D19 0.15650 0.00000 0.00001 0.00000 0.00001 0.15651 D20 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 -0.00000 0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 -0.00000 0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 -0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 -0.00001 0.00000 -0.00001 -0.93555 D31 1.22205 -0.00000 -0.00001 0.00000 -0.00001 1.22204 D32 -3.01102 -0.00000 -0.00001 0.00000 -0.00001 -3.01103 D33 -3.00615 -0.00000 -0.00001 0.00000 -0.00001 -3.00615 D34 -0.84855 -0.00000 -0.00001 0.00000 -0.00001 -0.84856 D35 1.20157 -0.00000 -0.00001 0.00000 -0.00001 1.20156 D36 1.16989 0.00000 -0.00001 -0.00000 -0.00001 1.16988 D37 -2.95570 0.00000 -0.00001 0.00000 -0.00001 -2.95571 D38 -0.90558 0.00000 -0.00001 0.00000 -0.00001 -0.90559 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 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3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 -0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 -0.00000 -0.00002 0.00000 -0.00001 -2.96711 D90 0.17658 -0.00000 -0.00002 0.00000 -0.00001 0.17656 D91 0.18920 -0.00000 -0.00002 0.00000 -0.00002 0.18918 D92 -2.95032 -0.00000 -0.00002 0.00000 -0.00002 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.144859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634604 2.626968 2 9 0 -3.562400 -1.014998 1.752421 3 9 0 -6.953964 -0.905609 -1.479321 4 8 0 -0.769887 0.274424 -1.204637 5 7 0 -2.137346 1.986084 0.763348 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350215 8 7 0 -3.725097 3.486001 0.631381 9 7 0 8.612477 0.930564 -1.744889 10 6 0 -1.497533 -0.216576 -0.102432 11 6 0 -0.873333 -1.583189 0.304556 12 6 0 -1.380408 0.793584 1.067047 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802350 -2.536704 -0.889504 15 6 0 0.488938 -1.406937 0.914054 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417885 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078216 19 6 0 -5.274557 -0.972014 0.160029 20 6 0 -4.752576 -0.369363 -2.133832 21 6 0 -3.259346 2.458862 1.324984 22 6 0 2.411235 -1.234807 2.402462 23 6 0 -5.660629 -0.748165 -1.155024 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835246 3.584360 -0.383850 26 6 0 5.139124 -0.645831 1.221785 27 6 0 3.981911 -0.108066 -0.832025 28 6 0 6.341862 -0.258881 0.652615 29 6 0 5.179301 0.280046 -1.412975 30 6 0 6.366932 0.207638 -0.670670 31 6 0 7.604547 0.605908 -1.262786 32 1 0 -1.531695 -2.009326 1.068485 33 1 0 -0.329680 1.063315 1.196399 34 1 0 -1.763212 0.383643 2.000264 35 1 0 -0.133371 -2.135615 -1.652293 36 1 0 -1.793940 -2.674861 -1.328525 37 1 0 -0.424951 -3.511915 -0.571102 38 1 0 -0.984560 1.224251 -1.279149 39 1 0 -2.686339 0.080439 -2.518308 40 1 0 -5.988809 -1.266214 0.920311 41 1 0 -5.089216 -0.205165 -3.151712 42 1 0 -3.685193 2.035963 2.223802 43 1 0 3.094479 -1.210514 3.240057 44 1 0 -2.900072 4.327750 -1.166266 45 1 0 5.136994 -1.019436 2.240752 46 1 0 3.056245 -0.054354 -1.394952 47 1 0 7.263710 -0.320132 1.221977 48 1 0 5.202756 0.640914 -2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998367 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332401 8.686939 3.058258 4.819713 7 N 5.870435 4.594913 6.344749 2.787848 1.350815 8 N 7.094313 4.641357 5.845245 4.734813 2.188177 9 N 9.345412 12.815772 15.676611 9.420782 11.088917 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373022 2.395639 3.814175 12 C 3.593838 2.915783 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254458 9.944074 4.298829 5.637179 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513154 5.730096 4.167512 1.340834 22 C 1.712618 6.012918 10.143153 5.040682 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078321 5.079525 6.601710 25 C 7.016879 5.123134 6.190615 3.986863 2.087489 26 C 4.703081 8.725502 12.393799 6.453744 7.751398 27 C 4.966722 8.026115 10.984008 4.781708 6.661531 28 C 6.077430 9.993782 13.481186 7.369584 8.772064 29 C 6.285474 9.386916 12.191238 5.952837 7.821782 30 C 6.759674 10.293582 13.391770 7.157078 8.805795 31 C 8.184272 11.679876 14.638368 8.381194 10.045625 32 H 2.797565 2.362249 6.091840 3.311034 4.052557 33 H 3.242712 3.883172 7.410619 2.565366 2.075257 34 H 3.292176 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960453 6.932771 2.532555 5.180698 36 H 4.822498 3.921074 5.456999 3.124470 5.120378 37 H 3.893425 4.634321 7.088420 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779746 3.089602 5.748985 4.832828 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612437 44 H 7.958816 6.123918 6.627223 4.579150 3.128667 45 H 4.435731 8.713090 12.650817 6.959600 8.008240 46 H 4.892907 7.391566 10.046692 3.844944 5.982895 47 H 6.781244 10.861347 14.483855 8.413123 9.690657 48 H 7.109331 9.854711 12.292004 6.109317 8.119378 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984063 2.255388 0.000000 9 N 7.602850 10.705943 12.821570 0.000000 10 C 3.190637 2.945205 4.382876 10.306594 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570209 2.419505 3.596732 10.381883 1.549781 13 C 4.631072 3.311404 4.125343 11.732352 1.531776 14 C 3.005327 5.364984 6.865021 10.069389 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500763 4.151338 4.295950 12.857705 2.570216 17 C 5.440479 3.593330 4.419225 12.084301 2.544849 18 C 1.375787 5.981900 7.792354 6.859242 4.381874 19 C 6.831901 5.041404 4.743089 14.145608 3.860762 20 C 6.782832 4.580414 4.854477 13.433753 3.839953 21 C 6.063984 2.199277 1.324018 12.357184 3.507060 22 C 2.314894 6.420805 7.942123 7.768188 4.752868 23 C 7.360571 5.196235 4.986551 14.383589 4.326882 24 C 2.448881 6.707906 8.676406 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829853 4.039280 26 C 3.734635 7.908862 9.797706 4.832220 6.781079 27 C 2.827769 6.492987 8.628839 4.832619 5.528869 28 C 4.870018 8.770227 10.740962 3.509772 7.875785 29 C 4.211876 7.512666 9.682244 3.509991 6.822335 30 C 5.063325 8.595681 10.690746 2.592111 7.896370 31 C 6.457771 9.730016 11.842451 1.163507 9.212533 32 H 3.327924 4.925528 5.933017 10.929878 2.141533 33 H 2.997236 2.717273 4.209217 9.414402 2.165401 34 H 4.020369 3.298785 3.917583 11.044466 2.202766 35 H 2.764021 5.292034 7.051115 9.268219 2.818814 36 H 4.039420 5.459980 6.747357 11.021159 2.763028 37 H 3.252515 6.374582 7.829927 10.138466 3.497047 38 H 3.751708 1.945940 4.034375 9.612818 1.929712 39 H 5.198542 3.498033 4.753674 11.357118 2.708862 40 H 7.576368 5.866062 5.271757 15.004221 4.724331 41 H 7.518579 5.170311 5.458692 13.820470 4.711520 42 H 6.401231 3.227051 2.154068 12.969391 3.907833 43 H 3.358744 7.255673 8.681536 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017256 4.873372 45 H 4.093719 8.330617 10.071033 5.636205 7.081811 46 H 2.451903 5.724673 7.913706 5.653692 4.736435 47 H 5.836862 9.731899 11.644284 3.490803 8.861386 48 H 4.845708 7.640626 9.859600 3.491152 7.146753 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635873 1.395881 3.610505 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521675 24 C 4.924325 5.525305 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469604 6.135780 26 C 6.153827 6.678336 8.287731 6.582861 4.722098 27 C 5.200115 5.759680 6.970137 5.365701 4.115425 28 C 7.343975 7.804671 9.381881 7.655480 5.970184 29 C 6.561701 7.031643 8.235474 6.632364 5.500952 30 C 7.521938 7.961424 9.361829 7.679707 6.298334 31 C 8.895119 9.284006 10.655557 8.982832 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612735 4.906708 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968735 2.862450 3.710863 6.238008 5.567079 43 H 4.949706 5.363114 7.152789 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339614 6.865942 8.569699 6.883053 4.849197 46 H 4.546124 5.144349 6.109922 4.615874 3.708376 47 H 8.285436 8.716946 10.374166 8.627449 6.868297 48 H 7.026930 7.458871 8.474973 6.967863 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091332 6.838653 4.145975 4.710839 22 C 6.647814 7.242811 1.373360 8.010553 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880103 7.709290 1.467750 9.231648 9.085137 25 C 4.601333 4.081839 7.278765 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449036 27 C 8.052225 7.459987 2.478453 9.349480 8.834832 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368413 8.618612 3.758438 10.645428 9.979155 30 C 10.413030 9.855471 4.267171 11.730554 11.230193 31 C 11.752571 11.064297 5.695749 13.053182 12.426116 32 H 2.755114 3.855744 4.315420 3.988775 4.828912 33 H 4.123288 4.468836 3.610854 5.446873 5.718830 34 H 2.909497 4.161984 4.710933 4.189727 5.156944 35 H 4.552305 3.809456 4.074757 5.574071 4.968761 36 H 3.364310 2.985235 5.339777 4.150925 3.836323 37 H 4.554218 4.615819 4.323926 5.523072 5.571903 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591605 7.107786 3.979090 5.090567 43 H 7.566525 8.278672 2.219612 8.920999 9.547906 44 H 5.482121 4.606840 7.994554 5.956906 5.141092 45 H 9.245341 9.484006 2.740934 10.617535 10.833429 46 H 7.273108 6.486975 2.665757 8.524219 7.850023 47 H 11.233635 11.093889 4.655402 12.600033 12.476178 48 H 9.695565 8.687906 4.628098 10.914051 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857945 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229557 7.998849 0.000000 26 C 8.954556 3.030226 11.058678 1.403573 9.168596 27 C 7.979825 3.768086 9.669159 1.403586 7.765855 28 C 10.001070 4.411827 12.147705 2.425106 10.003203 29 C 9.135339 4.951214 10.891640 2.425923 8.729865 30 C 10.085428 5.212708 12.075197 2.799659 9.806355 31 C 11.320519 6.617610 13.334542 4.228264 10.891877 32 H 4.797424 4.233919 4.856194 5.688926 5.924343 33 H 3.247618 3.774728 6.101612 4.628425 3.889821 34 H 2.645932 4.495237 5.140690 5.978560 4.132535 35 H 6.304372 4.871090 5.720391 4.863592 6.451913 36 H 5.961849 5.803233 4.323603 6.375076 6.415183 37 H 6.875981 4.698006 5.949084 5.370863 7.496779 38 H 3.671570 5.579664 5.076560 5.535322 3.129970 39 H 4.555889 7.206185 3.375134 7.309504 4.105551 40 H 4.635722 8.529859 2.164046 9.964690 5.930755 41 H 5.521437 9.389663 2.146654 9.745894 5.205952 42 H 1.080770 6.920715 4.803143 8.245169 3.149570 43 H 7.583068 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778037 8.577868 1.081206 45 H 9.134316 2.739033 11.322259 2.164496 9.572883 46 H 7.321270 4.028630 8.747733 2.148060 6.998016 47 H 10.884306 5.077075 13.148076 3.409862 10.945897 48 H 9.437124 5.892749 11.026528 3.411013 8.802606 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729716 4.906777 6.823003 6.145829 7.004480 34 H 7.021973 6.424180 8.241433 7.736887 8.559446 35 H 6.187002 4.660402 7.124842 5.840991 6.979137 36 H 7.660837 6.339985 8.715110 7.573948 8.679942 37 H 6.510593 5.574469 7.607198 6.818750 7.744331 38 H 6.873964 5.161475 7.720612 6.237195 7.446353 39 H 8.703657 6.880745 9.574878 7.945432 9.240761 40 H 11.149289 10.189566 12.374644 11.513549 12.544632 41 H 11.132861 9.363532 12.047627 10.425980 11.728994 42 H 9.277103 8.527569 10.405613 9.741080 10.619132 43 H 2.927945 4.311007 4.259807 5.312152 5.292815 44 H 9.750281 8.194502 10.476586 9.039968 10.153733 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319181 3.301866 0.000000 34 H 9.922289 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287975 4.726966 0.000000 36 H 9.954864 2.501473 4.742706 4.520644 1.775697 37 H 9.050289 2.484130 4.905697 4.855743 1.774315 38 H 8.611351 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308759 4.507653 4.621860 3.489774 40 H 13.894246 4.521066 6.126064 4.663045 6.454479 41 H 12.859140 5.806980 6.570258 6.160507 5.525874 42 H 11.902083 4.726169 3.641575 2.544433 6.711305 43 H 6.626892 5.172553 4.590392 5.260759 5.933795 44 H 11.144884 6.857485 4.779710 5.184143 7.047406 45 H 4.583158 6.842916 5.942479 7.045518 6.646684 46 H 4.597876 5.562340 4.407808 5.911556 3.817266 47 H 2.673531 8.957459 7.718430 9.087704 8.140898 48 H 2.673378 8.041149 6.631948 8.262806 6.066138 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225839 4.232033 43 H 6.849299 5.675189 6.556665 8.260943 9.374990 44 H 7.091291 8.242620 3.648785 4.462438 6.722093 45 H 7.969819 6.712243 7.409269 9.222956 11.206603 46 H 5.513235 4.975156 4.239852 5.852979 9.414990 47 H 9.700043 8.515757 8.756410 10.637371 13.289670 48 H 7.821462 7.238509 6.321562 7.909404 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432559 7.585271 0.000000 44 H 5.411253 4.166685 9.274842 0.000000 45 H 11.589524 9.336314 2.281883 10.236924 0.000000 46 H 8.334115 7.931696 4.777183 7.398165 4.298749 47 H 13.104852 11.244258 4.716770 11.428428 2.459644 48 H 10.351441 10.132044 6.331950 8.992305 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054384556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511735845 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001123 -0.000001713 -0.000001445 2 9 0.000000843 -0.000001157 0.000001012 3 9 -0.000000561 0.000000911 0.000002611 4 8 -0.000000538 0.000000756 0.000000593 5 7 0.000000507 -0.000000544 0.000002175 6 7 -0.000000194 -0.000000256 -0.000001223 7 7 -0.000000233 0.000000275 0.000002466 8 7 0.000000341 -0.000000432 0.000003853 9 7 -0.000000722 0.000001181 -0.000003283 10 6 0.000000093 0.000000066 0.000000506 11 6 0.000000343 -0.000000257 -0.000000430 12 6 0.000000506 -0.000000813 0.000001147 13 6 -0.000000064 0.000000305 0.000001175 14 6 -0.000000364 0.000000598 -0.000001205 15 6 0.000000500 -0.000000538 -0.000001260 16 6 0.000000121 -0.000000377 0.000001422 17 6 -0.000000946 0.000001112 0.000001211 18 6 0.000000592 -0.000000645 -0.000001899 19 6 -0.000000004 -0.000000129 0.000001673 20 6 -0.000000993 0.000001301 0.000002010 21 6 0.000000372 -0.000000720 0.000003138 22 6 0.000001115 -0.000001554 -0.000001790 23 6 -0.000000495 0.000000702 0.000002053 24 6 0.000000211 -0.000000305 -0.000002158 25 6 -0.000000146 0.000000138 0.000003708 26 6 0.000000653 -0.000000764 -0.000002694 27 6 -0.000000313 0.000000563 -0.000001875 28 6 0.000000346 -0.000000338 -0.000003176 29 6 -0.000000514 0.000000930 -0.000002051 30 6 -0.000000208 0.000000471 -0.000002723 31 6 -0.000000864 0.000000735 -0.000002871 32 1 0.000000472 -0.000000702 -0.000000594 33 1 0.000000527 -0.000000779 0.000000844 34 1 0.000000890 -0.000001296 0.000001102 35 1 -0.000000733 0.000001029 -0.000001287 36 1 -0.000000603 0.000000817 -0.000000897 37 1 -0.000000234 0.000000351 -0.000002040 38 1 -0.000000596 0.000000790 0.000001260 39 1 -0.000001096 0.000001581 0.000001291 40 1 0.000000449 -0.000000627 0.000001924 41 1 -0.000001380 0.000001968 0.000002225 42 1 0.000001006 -0.000001504 0.000003058 43 1 0.000001531 -0.000002077 -0.000002068 44 1 -0.000000537 0.000000684 0.000004133 45 1 0.000001019 -0.000001447 -0.000002924 46 1 -0.000000633 0.000000904 -0.000001373 47 1 0.000000519 -0.000000774 -0.000003462 48 1 -0.000001108 0.000001577 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004133 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000052 Search for a local minimum. Step number 195 out of a maximum of 270 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 195 DE= -1.32D-11 DEPred=-3.14D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.07410595D-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: 0.65794 0.34206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.065592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626968 2 9 0 -3.562399 -1.014991 1.752424 3 9 0 -6.953966 -0.905604 -1.479314 4 8 0 -0.769886 0.274414 -1.204641 5 7 0 -2.137339 1.986084 0.763340 6 7 0 1.555955 -1.069001 0.257763 7 7 0 -1.854313 2.696414 -0.350226 8 7 0 -3.725084 3.486006 0.631372 9 7 0 8.612468 0.930587 -1.744883 10 6 0 -1.497532 -0.216581 -0.102434 11 6 0 -0.873335 -1.583194 0.304558 12 6 0 -1.380403 0.793582 1.067042 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889499 15 6 0 0.488937 -1.406943 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274558 -0.972007 0.160034 20 6 0 -4.752578 -0.369366 -2.133830 21 6 0 -3.259335 2.458868 1.324977 22 6 0 2.411235 -1.234817 2.402462 23 6 0 -5.660631 -0.748162 -1.155019 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835235 3.584359 -0.383861 26 6 0 5.139124 -0.645846 1.221780 27 6 0 3.981905 -0.108047 -0.832017 28 6 0 6.341860 -0.258890 0.652612 29 6 0 5.179293 0.280071 -1.412966 30 6 0 6.366926 0.207649 -0.670666 31 6 0 7.604540 0.605925 -1.262781 32 1 0 -1.531697 -2.009327 1.068488 33 1 0 -0.329674 1.063311 1.196392 34 1 0 -1.763208 0.383645 2.000260 35 1 0 -0.133374 -2.135627 -1.652289 36 1 0 -1.793944 -2.674868 -1.328521 37 1 0 -0.424958 -3.511923 -0.571095 38 1 0 -0.984557 1.224241 -1.279156 39 1 0 -2.686339 0.080428 -2.518310 40 1 0 -5.988810 -1.266202 0.920319 41 1 0 -5.089218 -0.205172 -3.151710 42 1 0 -3.685183 2.035973 2.223797 43 1 0 3.094480 -1.210525 3.240056 44 1 0 -2.900059 4.327746 -1.166280 45 1 0 5.136997 -1.019467 2.240741 46 1 0 3.056236 -0.054325 -1.394940 47 1 0 7.263711 -0.320152 1.221969 48 1 0 5.202745 0.640954 -2.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546390 4.266723 6.301645 0.000000 5 N 4.998374 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058255 4.819706 7 N 5.870442 4.594912 6.344749 2.787847 1.350815 8 N 7.094319 4.641357 5.845247 4.734814 2.188177 9 N 9.345412 12.815765 15.676607 9.420775 11.088895 10 C 3.816025 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593844 2.915783 6.358912 2.408902 1.444730 13 C 4.998079 2.372173 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254456 9.944073 4.298829 5.637174 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883536 3.513154 5.730098 4.167513 1.340834 22 C 1.712618 6.012917 10.143154 5.040685 5.809513 23 C 7.505222 3.595414 1.342636 4.996749 4.854873 24 C 3.975863 7.622826 11.078319 5.079522 6.601700 25 C 7.016886 5.123134 6.190616 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453744 7.751395 27 C 4.966721 8.026108 10.984005 4.781699 6.661508 28 C 6.077430 9.993779 13.481185 7.369582 8.772057 29 C 6.285473 9.386908 12.191234 5.952828 7.821757 30 C 6.759673 10.293576 13.391767 7.157072 8.805778 31 C 8.184272 11.679869 14.638364 8.381187 10.045606 32 H 2.797564 2.362249 6.091839 3.311034 4.052558 33 H 3.242719 3.883171 7.410619 2.565367 2.075257 34 H 3.292182 2.292312 6.380719 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532555 5.180698 36 H 4.822496 3.921077 5.457001 3.124468 5.120378 37 H 3.893420 4.634323 7.088421 3.854440 5.911095 38 H 5.145709 4.566170 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370550 42 H 5.779752 3.089603 5.748987 4.832829 2.128672 43 H 2.449533 6.823879 11.105706 6.074019 6.612440 44 H 7.958823 6.123918 6.627225 4.579150 3.128667 45 H 4.435731 8.713092 12.650817 6.959602 8.008246 46 H 4.892907 7.391557 10.046688 3.844931 5.982864 47 H 6.781244 10.861346 14.483854 8.413122 9.690655 48 H 7.109330 9.854702 12.291999 6.109305 8.119345 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705920 12.821543 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381867 1.549781 13 C 4.631069 3.311404 4.125345 11.732346 1.531777 14 C 3.005330 5.364983 6.865023 10.069396 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500761 4.151338 4.295951 12.857699 2.570216 17 C 5.440477 3.593330 4.419228 12.084297 2.544849 18 C 1.375787 5.981895 7.792349 6.859242 4.381872 19 C 6.831900 5.041404 4.743091 14.145602 3.860762 20 C 6.782830 4.580414 4.854481 13.433749 3.839953 21 C 6.063977 2.199277 1.324018 12.357160 3.507061 22 C 2.314894 6.420807 7.942125 7.768187 4.752869 23 C 7.360570 5.196235 4.986554 14.383584 4.326882 24 C 2.448881 6.707896 8.676394 5.391769 5.483909 25 C 6.430239 1.323550 1.353589 11.829826 4.039281 26 C 3.734634 7.908860 9.797702 4.832220 6.781078 27 C 2.827771 6.492963 8.628812 4.832619 5.528860 28 C 4.870018 8.770220 10.740953 3.509771 7.875782 29 C 4.211877 7.512639 9.682214 3.509991 6.822327 30 C 5.063325 8.595662 10.690725 2.592111 7.896364 31 C 6.457771 9.729995 11.842426 1.163507 9.212525 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997228 2.717273 4.209217 9.414384 2.165401 34 H 4.020363 3.298785 3.917584 11.044451 2.202766 35 H 2.764023 5.292034 7.051117 9.268225 2.818814 36 H 4.039421 5.459979 6.747359 11.021165 2.763028 37 H 3.252520 6.374582 7.829928 10.138479 3.497047 38 H 3.751704 1.945939 4.034376 9.612806 1.929712 39 H 5.198541 3.498034 4.753677 11.357113 2.708862 40 H 7.576367 5.866061 5.271758 15.004216 4.724331 41 H 7.518578 5.170312 5.458696 13.820467 4.711520 42 H 6.401224 3.227051 2.154068 12.969368 3.907834 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142047 2.102564 2.149592 12.017228 4.873373 45 H 4.093717 8.330624 10.071040 5.636205 7.081812 46 H 2.451905 5.724639 7.913671 5.653692 4.736423 47 H 5.836861 9.731897 11.644280 3.490803 8.861385 48 H 4.845709 7.640589 9.859561 3.491151 7.146741 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402281 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828858 20 C 4.740004 4.792660 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401646 5.991367 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521675 24 C 4.924325 5.525296 6.981924 5.317981 3.577938 25 C 5.570150 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678333 8.287730 6.582860 4.722098 27 C 5.200116 5.759662 6.970131 5.365711 4.115425 28 C 7.343974 7.804665 9.381878 7.655480 5.970183 29 C 6.561702 7.031624 8.235468 6.632374 5.500953 30 C 7.521938 7.961411 9.361825 7.679713 6.298334 31 C 8.895119 9.283991 10.655551 8.982838 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162144 5.049916 3.426957 5.638170 6.479278 41 H 5.623024 5.705320 3.426524 5.378743 7.006462 42 H 4.968736 2.862451 3.710865 6.238009 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978520 45 H 6.339612 6.865947 8.569700 6.883047 4.849195 46 H 4.546126 5.144324 6.109913 4.615889 3.708377 47 H 8.285434 8.716944 10.374165 8.627447 6.868296 48 H 7.026932 7.458847 8.474965 6.967877 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751354 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438147 4.091335 6.838647 4.145976 4.710842 22 C 6.647814 7.242812 1.373360 8.010553 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709288 1.467750 9.231646 9.085136 25 C 4.601334 4.081842 7.278760 5.196786 4.729750 26 C 9.105949 9.076190 2.508231 10.472748 10.449035 27 C 8.052219 7.459983 2.478453 9.349475 8.834828 28 C 10.292107 10.056603 3.777494 11.648705 11.439537 29 C 9.368406 8.618607 3.758438 10.645422 9.979152 30 C 10.413025 9.855468 4.267171 11.730550 11.230190 31 C 11.752566 11.064292 5.695749 13.053177 12.426113 32 H 2.755114 3.855743 4.315420 3.988775 4.828911 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189726 5.156944 35 H 4.552307 3.809457 4.074757 5.574074 4.968763 36 H 3.364313 2.985234 5.339777 4.150928 3.836323 37 H 4.554219 4.615819 4.323929 5.523074 5.571903 38 H 3.982404 2.867090 4.857858 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846462 2.167060 8.857126 3.404414 1.084604 42 H 3.346047 4.591608 7.107780 3.979092 5.090570 43 H 7.566525 8.278674 2.219612 8.920999 9.547907 44 H 5.482122 4.606843 7.994549 5.956907 5.141094 45 H 9.245342 9.484006 2.740933 10.617536 10.833430 46 H 7.273101 6.486969 2.665758 8.524213 7.850018 47 H 11.233634 11.093888 4.655401 12.600031 12.476177 48 H 9.695557 8.687900 4.628098 10.914044 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834451 0.000000 24 C 7.857934 2.536434 9.744887 0.000000 25 C 2.089669 7.649411 5.229559 7.998838 0.000000 26 C 8.954553 3.030227 11.058678 1.403573 9.168594 27 C 7.979801 3.768085 9.669156 1.403586 7.765828 28 C 10.001061 4.411828 12.147704 2.425106 10.003195 29 C 9.135312 4.951213 10.891636 2.425923 8.729835 30 C 10.085410 5.212707 12.075194 2.799659 9.806334 31 C 11.320497 6.617609 13.334538 4.228263 10.891852 32 H 4.797425 4.233919 4.856193 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628414 3.889822 34 H 2.645932 4.495237 5.140689 5.978552 4.132535 35 H 6.304374 4.871088 5.720393 4.863595 6.451914 36 H 5.961850 5.803233 4.323605 6.375079 6.415184 37 H 6.875982 4.698004 5.949085 5.370869 7.496780 38 H 3.671570 5.579667 5.076559 5.535317 3.129970 39 H 4.555892 7.206187 3.375134 7.309502 4.105553 40 H 4.635723 8.529858 2.164046 9.964688 5.930755 41 H 5.521440 9.389664 2.146654 9.745893 5.205955 42 H 1.080770 6.920715 4.803145 8.245158 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778039 8.577857 1.081206 45 H 9.134322 2.739034 11.322259 2.164496 9.572890 46 H 7.321238 4.028629 8.747727 2.148060 6.997980 47 H 10.884303 5.077075 13.148075 3.409861 10.945894 48 H 9.437090 5.892748 11.026523 3.411013 8.802566 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729714 4.906754 6.822997 6.145806 7.004465 34 H 7.021970 6.424163 8.241428 7.736870 8.559433 35 H 6.186999 4.660413 7.124841 5.841001 6.979143 36 H 7.660835 6.339993 8.715110 7.573957 8.679947 37 H 6.510592 5.574486 7.607201 6.818767 7.744341 38 H 6.873964 5.161460 7.720608 6.237179 7.446343 39 H 8.703656 6.880740 9.574877 7.945427 9.240757 40 H 11.149288 10.189561 12.374642 11.513543 12.544627 41 H 11.132861 9.363529 12.047626 10.425977 11.728991 42 H 9.277099 8.527546 10.405604 9.741055 10.619114 43 H 2.927946 4.311005 4.259807 5.312150 5.292813 44 H 9.750278 8.194475 10.476577 9.039937 10.153712 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301867 0.000000 34 H 9.922275 2.578393 1.778530 0.000000 35 H 8.218463 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520645 1.775697 37 H 9.050300 2.484130 4.905697 4.855742 1.774315 38 H 8.611339 4.033207 2.565757 3.473827 3.486037 39 H 10.380496 4.308758 4.507653 4.621860 3.489774 40 H 13.894241 4.521066 6.126064 4.663044 6.454482 41 H 12.859137 5.806979 6.570258 6.160507 5.525876 42 H 11.902062 4.726170 3.641575 2.544434 6.711306 43 H 6.626890 5.172553 4.590395 5.260760 5.933793 44 H 11.144858 6.857485 4.779710 5.184143 7.047407 45 H 4.583158 6.842915 5.942485 7.045522 6.646676 46 H 4.597876 5.562342 4.407777 5.911535 3.817284 47 H 2.673530 8.957459 7.718427 9.087702 8.140895 48 H 2.673378 8.041151 6.631920 8.262784 6.066153 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395803 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195786 7.015671 4.496995 5.225841 4.232034 43 H 6.849298 5.675187 6.556669 8.260945 9.374990 44 H 7.091291 8.242621 3.648785 4.462440 6.722093 45 H 7.969813 6.712235 7.409273 9.222956 11.206604 46 H 5.513248 4.975180 4.239829 5.852973 9.414984 47 H 9.700041 8.515756 8.756409 10.637370 13.289669 48 H 7.821474 7.238532 6.321540 7.909397 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411256 4.166685 9.274845 0.000000 45 H 11.589524 9.336319 2.281887 10.236931 0.000000 46 H 8.334111 7.931666 4.777181 7.398127 4.298749 47 H 13.104851 11.244254 4.716771 11.428425 2.459644 48 H 10.351438 10.132011 6.331948 8.992262 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056952571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514303870 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2752 1493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3130 609. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001301 -0.000001693 -0.000001250 2 9 0.000000810 -0.000001142 0.000000924 3 9 -0.000000704 0.000000889 0.000002561 4 8 -0.000000520 0.000000803 0.000000631 5 7 0.000000296 -0.000000427 0.000002247 6 7 0.000000265 -0.000000143 -0.000001452 7 7 -0.000000152 0.000000131 0.000002647 8 7 0.000000219 -0.000000535 0.000003977 9 7 -0.000000754 0.000001155 -0.000003268 10 6 -0.000000182 0.000000088 0.000000487 11 6 0.000000081 -0.000000266 -0.000000663 12 6 0.000000419 -0.000000698 0.000001144 13 6 -0.000000305 0.000000227 0.000001152 14 6 -0.000000401 0.000000566 -0.000001233 15 6 0.000000384 -0.000000611 -0.000001083 16 6 0.000000352 -0.000000305 0.000001163 17 6 -0.000000674 0.000001094 0.000001584 18 6 0.000000538 -0.000000702 -0.000001651 19 6 0.000000131 -0.000000150 0.000001821 20 6 -0.000000894 0.000001350 0.000001879 21 6 0.000000630 -0.000000886 0.000003097 22 6 0.000001071 -0.000001514 -0.000001940 23 6 -0.000000555 0.000000662 0.000002176 24 6 0.000000166 -0.000000331 -0.000002106 25 6 -0.000000095 0.000000244 0.000003555 26 6 0.000000524 -0.000000774 -0.000002687 27 6 -0.000000365 0.000000520 -0.000001800 28 6 0.000000336 -0.000000372 -0.000003054 29 6 -0.000000603 0.000000927 -0.000002146 30 6 -0.000000250 0.000000444 -0.000002702 31 6 -0.000000606 0.000000830 -0.000002995 32 1 0.000000504 -0.000000710 -0.000000566 33 1 0.000000567 -0.000000783 0.000000853 34 1 0.000000932 -0.000001286 0.000001076 35 1 -0.000000720 0.000001041 -0.000001283 36 1 -0.000000559 0.000000830 -0.000000866 37 1 -0.000000217 0.000000336 -0.000002027 38 1 -0.000000563 0.000000787 0.000001227 39 1 -0.000001158 0.000001583 0.000001280 40 1 0.000000420 -0.000000640 0.000001909 41 1 -0.000001423 0.000001980 0.000002169 42 1 0.000001028 -0.000001458 0.000002966 43 1 0.000001420 -0.000002082 -0.000002176 44 1 -0.000000546 0.000000729 0.000004101 45 1 0.000001028 -0.000001407 -0.000002943 46 1 -0.000000631 0.000000891 -0.000001389 47 1 0.000000551 -0.000000756 -0.000003445 48 1 -0.000001095 0.000001564 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000032 Search for a local minimum. Step number 196 out of a maximum of 270 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 196 DE= 5.09D-11 DEPred=-7.07D-12 R=-7.21D+00 Trust test=-7.21D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.09398560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 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0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.899910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634585 2.626971 2 9 0 -3.562402 -1.015006 1.752416 3 9 0 -6.953957 -0.905617 -1.479335 4 8 0 -0.769885 0.274438 -1.204626 5 7 0 -2.137358 1.986085 0.763359 6 7 0 1.555960 -1.068996 0.257762 7 7 0 -1.854330 2.696426 -0.350198 8 7 0 -3.725120 3.485989 0.631386 9 7 0 8.612485 0.930534 -1.744901 10 6 0 -1.497533 -0.216569 -0.102426 11 6 0 -0.873330 -1.583182 0.304557 12 6 0 -1.380416 0.793587 1.067057 13 6 0 -2.971690 -0.418607 -0.466269 14 6 0 -0.802346 -2.536693 -0.889506 15 6 0 0.488941 -1.406929 0.914055 16 6 0 -3.934269 -0.801762 0.468428 17 6 0 -3.417880 -0.209595 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972022 0.160020 20 6 0 -4.752570 -0.369359 -2.133837 21 6 0 -3.259366 2.458852 1.324988 22 6 0 2.411236 -1.234791 2.402464 23 6 0 -5.660624 -0.748170 -1.155033 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835261 3.584359 -0.383838 26 6 0 5.139127 -0.645821 1.221786 27 6 0 3.981918 -0.108083 -0.832032 28 6 0 6.341865 -0.258879 0.652613 29 6 0 5.179308 0.280021 -1.412985 30 6 0 6.366938 0.207622 -0.670677 31 6 0 7.604554 0.605885 -1.262796 32 1 0 -1.531691 -2.009323 1.068485 33 1 0 -0.329689 1.063322 1.196411 34 1 0 -1.763220 0.383642 2.000272 35 1 0 -0.133371 -2.135599 -1.652295 36 1 0 -1.793936 -2.674852 -1.328525 37 1 0 -0.424943 -3.511904 -0.571108 38 1 0 -0.984561 1.224265 -1.279136 39 1 0 -2.686333 0.080453 -2.518305 40 1 0 -5.988808 -1.266228 0.920299 41 1 0 -5.089207 -0.205158 -3.151717 42 1 0 -3.685217 2.035944 2.223802 43 1 0 3.094480 -1.210495 3.240060 44 1 0 -2.900087 4.327751 -1.166252 45 1 0 5.136996 -1.019413 2.240758 46 1 0 3.056252 -0.054379 -1.394962 47 1 0 7.263713 -0.320122 1.221978 48 1 0 5.202765 0.640876 -2.436311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546377 4.266722 6.301646 0.000000 5 N 4.998359 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819725 7 N 5.870424 4.594913 6.344751 2.787847 1.350815 8 N 7.094306 4.641351 5.845232 4.734808 2.188177 9 N 9.345413 12.815781 15.676610 9.420787 11.088945 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593830 2.915782 6.358912 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112565 6.391449 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234479 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254463 9.944075 4.298827 5.637188 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883524 3.513148 5.730086 4.167508 1.340835 22 C 1.712617 6.012921 10.143154 5.040675 5.809511 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622836 11.078321 5.079525 6.601726 25 C 7.016869 5.123131 6.190610 3.986859 2.087489 26 C 4.703081 8.725507 12.393798 6.453742 7.751408 27 C 4.966722 8.026123 10.984008 4.781713 6.661558 28 C 6.077430 9.993788 13.481186 7.369583 8.772078 29 C 6.285474 9.386925 12.191238 5.952844 7.821811 30 C 6.759674 10.293590 13.391769 7.157081 8.805819 31 C 8.184273 11.679884 14.638367 8.381198 10.045651 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242701 3.883171 7.410619 2.565364 2.075257 34 H 3.292170 2.292314 6.380722 3.357084 2.058581 35 H 4.400373 4.960448 6.932761 2.532556 5.180698 36 H 4.822502 3.921067 5.456991 3.124475 5.120377 37 H 3.893434 4.634319 7.088416 3.854441 5.911095 38 H 5.145694 4.566169 6.341149 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331557 3.834335 40 H 6.972102 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199761 2.600923 4.762112 5.370547 42 H 5.779742 3.089593 5.748971 4.832823 2.128672 43 H 2.449532 6.823882 11.105707 6.074008 6.612434 44 H 7.958805 6.123915 6.627219 4.579146 3.128667 45 H 4.435732 8.713095 12.650818 6.959595 8.008242 46 H 4.892907 7.391575 10.046692 3.844955 5.982928 47 H 6.781245 10.861353 14.483854 8.413121 9.690668 48 H 7.109331 9.854721 12.292003 6.109327 8.119414 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984074 2.255388 0.000000 9 N 7.602850 10.705970 12.821607 0.000000 10 C 3.190641 2.945205 4.382871 10.306602 0.000000 11 C 2.483552 4.439156 5.825463 10.024956 1.556566 12 C 3.570221 2.419505 3.596732 10.381904 1.549781 13 C 4.631074 3.311404 4.125333 11.732357 1.531776 14 C 3.005323 5.364984 6.865014 10.069380 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151339 4.295941 12.857711 2.570215 17 C 5.440478 3.593330 4.419212 12.084301 2.544848 18 C 1.375787 5.981905 7.792365 6.859242 4.381876 19 C 6.831903 5.041406 4.743078 14.145612 3.860761 20 C 6.782831 4.580415 4.854463 13.433752 3.839953 21 C 6.063996 2.199277 1.324018 12.357218 3.507056 22 C 2.314894 6.420800 7.942125 7.768189 4.752866 23 C 7.360572 5.196237 4.986538 14.383589 4.326882 24 C 2.448881 6.707918 8.676424 5.391770 5.483917 25 C 6.430255 1.323549 1.353589 11.829885 4.039277 26 C 3.734636 7.908868 9.797720 4.832220 6.781081 27 C 2.827768 6.493013 8.628869 4.832619 5.528877 28 C 4.870019 8.770238 10.740982 3.509771 7.875789 29 C 4.211875 7.512695 9.682279 3.509991 6.822344 30 C 5.063325 8.595702 10.690777 2.592111 7.896377 31 C 6.457771 9.730040 11.842485 1.163507 9.212540 32 H 3.327924 4.925528 5.933012 10.929877 2.141534 33 H 2.997251 2.717271 4.209219 9.414427 2.165401 34 H 4.020380 3.298785 3.917584 11.044486 2.202767 35 H 2.764019 5.292034 7.051107 9.268212 2.818813 36 H 4.039417 5.459982 6.747347 11.021152 2.763029 37 H 3.252507 6.374583 7.829921 10.138449 3.497048 38 H 3.751712 1.945940 4.034371 9.612831 1.929712 39 H 5.198542 3.498033 4.753662 11.357116 2.708863 40 H 7.576370 5.866064 5.271747 15.004227 4.724330 41 H 7.518577 5.170312 5.458678 13.820466 4.711520 42 H 6.401242 3.227051 2.154068 12.969426 3.907827 43 H 3.358744 7.255666 8.681537 7.738361 5.765994 44 H 7.142062 2.102564 2.149591 12.017290 4.873370 45 H 4.093720 8.330615 10.071039 5.636205 7.081811 46 H 2.451901 5.724707 7.913741 5.653692 4.736446 47 H 5.836862 9.731906 11.644301 3.490802 8.861388 48 H 4.845706 7.640663 9.859643 3.491152 7.146763 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486602 17 C 3.560169 3.635873 1.395881 3.610502 4.890128 18 C 3.665094 4.402294 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852870 5.828859 20 C 4.740004 4.792660 2.440234 4.674394 6.151393 21 C 4.803382 2.523903 3.401637 5.991360 5.400271 22 C 3.912923 4.502694 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183839 6.521674 24 C 4.924325 5.525318 6.981929 5.317974 3.577938 25 C 5.570147 3.465556 4.006138 6.469599 6.135780 26 C 6.153828 6.678344 8.287732 6.582861 4.722099 27 C 5.200114 5.759703 6.970141 5.365691 4.115424 28 C 7.343975 7.804683 9.381883 7.655477 5.970184 29 C 6.561700 7.031667 8.235479 6.632353 5.500951 30 C 7.521938 7.961443 9.361833 7.679700 6.298334 31 C 8.895119 9.284026 10.655561 8.982823 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455545 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075425 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612734 4.906706 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623024 5.705319 3.426524 5.378738 7.006460 42 H 4.968730 2.862450 3.710853 6.237999 5.567082 43 H 4.949705 5.363112 7.152788 5.830726 3.498245 44 H 6.419514 4.448302 4.798231 7.183154 6.978520 45 H 6.339616 6.865945 8.569699 6.883057 4.849198 46 H 4.546122 5.144376 6.109928 4.615859 3.708374 47 H 8.285436 8.716955 10.374167 8.627448 6.868297 48 H 7.026929 7.458899 8.474979 6.967848 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438138 4.091323 6.838665 4.145966 4.710829 22 C 6.647816 7.242808 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085136 25 C 4.601329 4.081833 7.278772 5.196782 4.729741 26 C 9.105954 9.076189 2.508231 10.472752 10.449034 27 C 8.052230 7.459988 2.478453 9.349484 8.834831 28 C 10.292113 10.056603 3.777495 11.648710 11.439537 29 C 9.368419 8.618612 3.758438 10.645432 9.979154 30 C 10.413035 9.855471 4.267171 11.730558 11.230192 31 C 11.752576 11.064297 5.695749 13.053185 12.426114 32 H 2.755114 3.855747 4.315420 3.988776 4.828914 33 H 4.123287 4.468834 3.610864 5.446873 5.718829 34 H 2.909499 4.161985 4.710943 4.189729 5.156945 35 H 4.552298 3.809448 4.074757 5.574062 4.968751 36 H 3.364303 2.985234 5.339776 4.150916 3.836319 37 H 4.554215 4.615818 4.323922 5.523068 5.571900 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346034 4.591594 7.107799 3.979077 5.090554 43 H 7.566526 8.278669 2.219612 8.921001 9.547903 44 H 5.482118 4.606834 7.994560 5.956903 5.141085 45 H 9.245344 9.484004 2.740934 10.617538 10.833428 46 H 7.273115 6.486977 2.665757 8.524224 7.850022 47 H 11.233638 11.093887 4.655401 12.600035 12.476176 48 H 9.695572 8.687908 4.628097 10.914055 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711851 8.834451 0.000000 24 C 7.857964 2.536434 9.744889 0.000000 25 C 2.089669 7.649406 5.229553 7.998863 0.000000 26 C 8.954570 3.030226 11.058679 1.403573 9.168605 27 C 7.979855 3.768087 9.669160 1.403586 7.765883 28 C 10.001089 4.411828 12.147705 2.425106 10.003218 29 C 9.135372 4.951215 10.891641 2.425923 8.729898 30 C 10.085457 5.212709 12.075198 2.799659 9.806381 31 C 11.320551 6.617610 13.334543 4.228263 10.891906 32 H 4.797420 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774726 6.101611 4.628442 3.889821 34 H 2.645932 4.495239 5.140691 5.978574 4.132535 35 H 6.304367 4.871093 5.720381 4.863590 6.451908 36 H 5.961840 5.803235 4.323596 6.375073 6.415179 37 H 6.875977 4.698008 5.949080 5.370854 7.496776 38 H 3.671567 5.579657 5.076560 5.535327 3.129967 39 H 4.555881 7.206181 3.375134 7.309502 4.105543 40 H 4.635714 8.529862 2.164046 9.964694 5.930752 41 H 5.521427 9.389660 2.146654 9.745891 5.205945 42 H 1.080770 6.920720 4.803129 8.245189 3.149571 43 H 7.583070 1.081193 9.807264 2.945891 8.443049 44 H 3.134987 8.478665 5.778033 8.577882 1.081206 45 H 9.134322 2.739033 11.322260 2.164496 9.572883 46 H 7.321304 4.028630 8.747734 2.148060 6.998051 47 H 10.884323 5.077075 13.148076 3.409861 10.945907 48 H 9.437164 5.892750 11.026529 3.411013 8.802647 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729727 4.906804 6.823018 6.145857 7.004503 34 H 7.021982 6.424201 8.241446 7.736909 8.559464 35 H 6.187003 4.660392 7.124841 5.840980 6.979131 36 H 7.660837 6.339977 8.715108 7.573939 8.679937 37 H 6.510589 5.574451 7.607191 6.818730 7.744316 38 H 6.873965 5.161489 7.720615 6.237211 7.446363 39 H 8.703654 6.880744 9.574876 7.945431 9.240759 40 H 11.149293 10.189570 12.374648 11.513554 12.544636 41 H 11.132858 9.363529 12.047623 10.425976 11.728990 42 H 9.277120 8.527598 10.405634 9.741113 10.619162 43 H 2.927946 4.311008 4.259808 5.312153 5.292816 44 H 9.750288 8.194530 10.476600 9.040002 10.153759 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319205 3.301866 0.000000 34 H 9.922308 2.578393 1.778530 0.000000 35 H 8.218450 3.061681 4.287979 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050272 2.484131 4.905699 4.855745 1.774315 38 H 8.611362 4.033208 2.565754 3.473827 3.486038 39 H 10.380498 4.308762 4.507651 4.621861 3.489768 40 H 13.894250 4.521066 6.126064 4.663047 6.454470 41 H 12.859136 5.806982 6.570256 6.160508 5.525865 42 H 11.902116 4.726163 3.641578 2.544433 6.711297 43 H 6.626893 5.172554 4.590389 5.260759 5.933798 44 H 11.144914 6.857482 4.779710 5.184143 7.047401 45 H 4.583157 6.842918 5.942482 7.045522 6.646690 46 H 4.597876 5.562338 4.407842 5.911581 3.817249 47 H 2.673530 8.957460 7.718441 9.087714 8.140899 48 H 2.673378 8.041147 6.631981 8.262832 6.066122 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131079 4.670170 2.395804 0.000000 40 H 4.963706 6.182552 6.006876 4.954179 0.000000 41 H 4.503579 6.272915 4.732645 2.501317 4.303076 42 H 6.195771 7.015663 4.496992 5.225829 4.232020 43 H 6.849301 5.675193 6.556657 8.260939 9.374993 44 H 7.091288 8.242617 3.648782 4.462430 6.722090 45 H 7.969823 6.712247 7.409264 9.222953 11.206607 46 H 5.513223 4.975131 4.239872 5.852979 9.414995 47 H 9.700043 8.515753 8.756410 10.637368 13.289674 48 H 7.821450 7.238484 6.321582 7.909404 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990820 0.000000 43 H 10.432556 7.585277 0.000000 44 H 5.411246 4.166686 9.274836 0.000000 45 H 11.589522 9.336323 2.281883 10.236923 0.000000 46 H 8.334112 7.931728 4.777184 7.398199 4.298749 47 H 13.104848 11.244277 4.716770 11.428438 2.459643 48 H 10.351438 10.132082 6.331952 8.992347 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054713336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512064237 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 772. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3329 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001685 -0.000001480 2 9 0.000000733 -0.000001168 0.000000973 3 9 -0.000000657 0.000000887 0.000002598 4 8 -0.000000514 0.000000641 0.000000425 5 7 0.000000406 -0.000000650 0.000002380 6 7 0.000000126 -0.000000081 -0.000001303 7 7 -0.000000204 0.000000200 0.000002597 8 7 0.000000445 -0.000000284 0.000003942 9 7 -0.000000898 0.000001148 -0.000003221 10 6 0.000000086 -0.000000068 0.000000674 11 6 0.000000141 -0.000000061 -0.000000569 12 6 0.000000603 -0.000000635 0.000001222 13 6 -0.000000188 0.000000295 0.000000903 14 6 -0.000000354 0.000000463 -0.000001279 15 6 0.000000513 -0.000000665 -0.000000959 16 6 0.000000108 -0.000000382 0.000001462 17 6 -0.000000830 0.000001085 0.000001394 18 6 0.000000301 -0.000000764 -0.000001956 19 6 0.000000156 -0.000000145 0.000001848 20 6 -0.000001007 0.000001313 0.000001975 21 6 0.000000628 -0.000001007 0.000002964 22 6 0.000001165 -0.000001578 -0.000001748 23 6 -0.000000441 0.000000755 0.000001978 24 6 0.000000351 -0.000000267 -0.000002076 25 6 -0.000000464 0.000000298 0.000003610 26 6 0.000000651 -0.000000784 -0.000002697 27 6 -0.000000405 0.000000606 -0.000001995 28 6 0.000000200 -0.000000521 -0.000002710 29 6 -0.000000807 0.000000901 -0.000002144 30 6 -0.000000404 0.000000480 -0.000002749 31 6 -0.000000217 0.000000896 -0.000003147 32 1 0.000000532 -0.000000692 -0.000000571 33 1 0.000000523 -0.000000773 0.000000892 34 1 0.000000880 -0.000001345 0.000001019 35 1 -0.000000713 0.000001059 -0.000001277 36 1 -0.000000566 0.000000834 -0.000000864 37 1 -0.000000244 0.000000379 -0.000002021 38 1 -0.000000590 0.000000836 0.000001284 39 1 -0.000001091 0.000001571 0.000001316 40 1 0.000000423 -0.000000637 0.000001927 41 1 -0.000001420 0.000001974 0.000002176 42 1 0.000000994 -0.000001399 0.000002966 43 1 0.000001533 -0.000002058 -0.000002123 44 1 -0.000000521 0.000000715 0.000004091 45 1 0.000001022 -0.000001442 -0.000002953 46 1 -0.000000578 0.000000908 -0.000001370 47 1 0.000000617 -0.000000769 -0.000003441 48 1 -0.000001094 0.000001617 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004091 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 197 out of a maximum of 270 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 197 DE= -4.27D-11 DEPred=-4.90D-12 R= 8.72D+00 Trust test= 8.72D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.33963721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007231 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 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2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00001 -0.00001 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00002 0.00002 3.00597 D9 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00002 0.00002 3.13578 D13 1.94645 0.00000 0.00000 0.00003 0.00003 1.94648 D14 -2.25699 0.00000 0.00000 0.00003 0.00003 -2.25695 D15 -0.18901 0.00000 0.00000 0.00003 0.00003 -0.18897 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00002 -0.00002 -2.99361 D19 0.15651 0.00000 0.00000 -0.00002 -0.00002 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00002 0.00002 -0.93554 D31 1.22204 0.00000 0.00000 0.00002 0.00002 1.22205 D32 -3.01103 0.00000 0.00000 0.00002 0.00002 -3.01102 D33 -3.00616 0.00000 0.00000 0.00002 0.00002 -3.00614 D34 -0.84856 0.00000 0.00000 0.00002 0.00002 -0.84855 D35 1.20155 0.00000 0.00000 0.00002 0.00002 1.20157 D36 1.16988 0.00000 0.00000 0.00002 0.00002 1.16989 D37 -2.95571 -0.00000 0.00000 0.00002 0.00002 -2.95570 D38 -0.90560 -0.00000 0.00000 0.00002 0.00002 -0.90558 D39 1.23685 0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00001 -0.00001 -0.84423 D41 -2.95443 0.00000 0.00000 -0.00001 -0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00001 -0.00001 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88567 D46 -2.96673 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 -3.05633 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0.91558 D67 -0.15485 0.00000 0.00000 0.00005 0.00005 -0.15481 D68 2.99816 0.00000 0.00000 0.00005 0.00005 2.99821 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12642 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00004 0.00004 -2.96707 D90 0.17656 0.00000 0.00000 0.00005 0.00005 0.17660 D91 0.18917 0.00000 0.00000 0.00005 0.00005 0.18922 D92 -2.95034 0.00000 0.00000 0.00005 0.00005 -2.95029 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.527057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634667 2.626960 2 9 0 -3.562391 -1.014964 1.752438 3 9 0 -6.953985 -0.905584 -1.479272 4 8 0 -0.769891 0.274373 -1.204672 5 7 0 -2.137304 1.986083 0.763304 6 7 0 1.555945 -1.069008 0.257763 7 7 0 -1.854287 2.696394 -0.350276 8 7 0 -3.725020 3.486039 0.631351 9 7 0 8.612442 0.930677 -1.744846 10 6 0 -1.497530 -0.216600 -0.102450 11 6 0 -0.873342 -1.583212 0.304555 12 6 0 -1.380380 0.793576 1.067012 13 6 0 -2.971695 -0.418623 -0.466269 14 6 0 -0.802366 -2.536744 -0.889493 15 6 0 0.488930 -1.406966 0.914053 16 6 0 -3.934270 -0.801741 0.468449 17 6 0 -3.417899 -0.209634 -1.772297 18 6 0 2.655401 -0.964892 1.078216 19 6 0 -5.274562 -0.971983 0.160062 20 6 0 -4.752596 -0.369381 -2.133816 21 6 0 -3.259278 2.458898 1.324958 22 6 0 2.411231 -1.234861 2.402458 23 6 0 -5.660644 -0.748152 -1.154991 24 6 0 3.942440 -0.572230 0.492009 25 6 0 -2.835191 3.584359 -0.383903 26 6 0 5.139118 -0.645887 1.221773 27 6 0 3.981883 -0.107984 -0.831990 28 6 0 6.341851 -0.258909 0.652612 29 6 0 5.179268 0.280155 -1.412930 30 6 0 6.366907 0.207694 -0.670644 31 6 0 7.604517 0.605994 -1.262750 32 1 0 -1.531708 -2.009334 1.068489 33 1 0 -0.329647 1.063294 1.196352 34 1 0 -1.763183 0.383652 2.000237 35 1 0 -0.133378 -2.135673 -1.652283 36 1 0 -1.793956 -2.674893 -1.328517 37 1 0 -0.424983 -3.511956 -0.571076 38 1 0 -0.984553 1.224202 -1.279196 39 1 0 -2.686355 0.080385 -2.518319 40 1 0 -5.988811 -1.266159 0.920357 41 1 0 -5.089243 -0.205197 -3.151695 42 1 0 -3.685116 2.036025 2.223793 43 1 0 3.094478 -1.210578 3.240050 44 1 0 -2.900016 4.327737 -1.166330 45 1 0 5.136997 -1.019559 2.240715 46 1 0 3.056210 -0.054232 -1.394903 47 1 0 7.263706 -0.320202 1.221959 48 1 0 5.202713 0.641088 -2.436229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686024 0.000000 4 O 4.546414 4.266725 6.301644 0.000000 5 N 4.998400 3.466344 6.049074 2.944945 0.000000 6 N 2.562184 5.332385 8.686938 3.058251 4.819672 7 N 5.870474 4.594910 6.344745 2.787847 1.350815 8 N 7.094341 4.641370 5.845280 4.734825 2.188177 9 N 9.345410 12.815735 15.676608 9.420759 11.088811 10 C 3.816040 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106485 6.373024 2.395640 3.814174 12 C 3.593869 2.915784 6.358913 2.408904 1.444730 13 C 4.998086 2.372173 4.137866 2.423515 2.826777 14 C 3.952685 4.112583 6.391473 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983375 4.293322 16 C 5.234479 1.353656 3.594869 3.737733 3.329863 17 C 6.232858 3.618451 3.615814 2.751074 3.590316 18 C 2.536818 6.254440 9.944072 4.298835 5.637149 19 C 6.553959 2.338597 2.347826 4.869082 4.353899 20 C 7.393725 4.115377 2.358401 4.140008 4.558647 21 C 5.883555 3.513167 5.730123 4.167521 1.340834 22 C 1.712618 6.012906 10.143151 5.040705 5.809516 23 C 7.505220 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622806 11.078319 5.079520 6.601655 25 C 7.016915 5.123138 6.190628 3.986870 2.087490 26 C 4.703081 8.725484 12.393798 6.453751 7.751373 27 C 4.966720 8.026079 10.984004 4.781678 6.661421 28 C 6.077429 9.993760 13.481185 7.369584 8.772019 29 C 6.285471 9.386878 12.191234 5.952805 7.821663 30 C 6.759672 10.293550 13.391767 7.157061 8.805708 31 C 8.184270 11.679841 14.638365 8.381173 10.045528 32 H 2.797560 2.362251 6.091833 3.311034 4.052560 33 H 3.242752 3.883171 7.410620 2.565371 2.075258 34 H 3.292200 2.292309 6.380716 3.357085 2.058581 35 H 4.400350 4.960467 6.932801 2.532553 5.180700 36 H 4.822485 3.921098 5.457021 3.124454 5.120381 37 H 3.893395 4.634329 7.088432 3.854438 5.911095 38 H 5.145738 4.566171 6.341146 0.976631 2.465990 39 H 6.426546 4.495174 4.501601 2.331552 3.834343 40 H 6.972092 2.577396 2.611474 5.841756 5.043397 41 H 8.346447 5.199761 2.600923 4.762110 5.370556 42 H 5.779765 3.089624 5.749023 4.832839 2.128672 43 H 2.449534 6.823867 11.105703 6.074042 6.612447 44 H 7.958854 6.123921 6.627235 4.579156 3.128668 45 H 4.435730 8.713081 12.650815 6.959617 8.008251 46 H 4.892905 7.391524 10.046687 3.844895 5.982753 47 H 6.781244 10.861329 14.483855 8.413129 9.690630 48 H 7.109328 9.854668 12.291999 6.109272 8.119228 6 7 8 9 10 6 N 0.000000 7 N 5.116409 0.000000 8 N 6.984025 2.255387 0.000000 9 N 7.602851 10.705840 12.821433 0.000000 10 C 3.190620 2.945204 4.382889 10.306563 0.000000 11 C 2.483552 4.439154 5.825476 10.024958 1.556564 12 C 3.570169 2.419506 3.596733 10.381803 1.549781 13 C 4.631063 3.311402 4.125367 11.732331 1.531777 14 C 3.005342 5.364981 6.865041 10.069422 2.546714 15 C 1.297479 4.891499 6.463651 8.861477 2.529085 16 C 5.500752 4.151335 4.295972 12.857680 2.570218 17 C 5.440477 3.593330 4.419258 12.084294 2.544849 18 C 1.375786 5.981880 7.792319 6.859242 4.381866 19 C 6.831894 5.041399 4.743116 14.145588 3.860763 20 C 6.782832 4.580412 4.854515 13.433752 3.839954 21 C 6.063943 2.199276 1.324018 12.357059 3.507071 22 C 2.314894 6.420822 7.942121 7.768185 4.752876 23 C 7.360569 5.196231 4.986585 14.383580 4.326883 24 C 2.448881 6.707861 8.676341 5.391769 5.483897 25 C 6.430212 1.323550 1.353589 11.829729 4.039287 26 C 3.734632 7.908849 9.797670 4.832221 6.781073 27 C 2.827774 6.492878 8.628715 4.832618 5.528833 28 C 4.870017 8.770193 10.740902 3.509773 7.875773 29 C 4.211879 7.512545 9.682103 3.509990 6.822298 30 C 5.063326 8.595598 10.690638 2.592111 7.896343 31 C 6.457772 9.729921 11.842326 1.163507 9.212503 32 H 3.327926 4.925528 5.933028 10.929881 2.141532 33 H 2.997185 2.717278 4.209213 9.414308 2.165402 34 H 4.020329 3.298786 3.917583 11.044387 2.202764 35 H 2.764030 5.292034 7.051136 9.268249 2.818817 36 H 4.039429 5.459974 6.747383 11.021188 2.763026 37 H 3.252544 6.374580 7.829943 10.138529 3.497047 38 H 3.751691 1.945939 4.034384 9.612768 1.929711 39 H 5.198542 3.498035 4.753706 11.357116 2.708860 40 H 7.576360 5.866056 5.271780 15.004199 4.724332 41 H 7.518583 5.170311 5.458733 13.820478 4.711521 42 H 6.401189 3.227050 2.154067 12.969265 3.907847 43 H 3.358744 7.255698 8.681536 7.738352 5.766007 44 H 7.142023 2.102564 2.149592 12.017129 4.873378 45 H 4.093712 8.330642 10.071038 5.636207 7.081815 46 H 2.451912 5.724524 7.913552 5.653691 4.736385 47 H 5.836859 9.731885 11.644243 3.490804 8.861380 48 H 4.845713 7.640467 9.859422 3.491150 7.146705 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905514 3.061297 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163359 3.070125 1.395360 3.829238 4.486597 17 C 3.560169 3.635875 1.395881 3.610512 4.890132 18 C 3.665093 4.402257 5.860722 4.277705 2.217201 19 C 4.445809 4.370859 2.449835 4.852894 5.828855 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803392 2.523904 3.401666 5.991381 5.400261 22 C 3.912923 4.502697 6.154001 4.781113 2.437255 23 C 5.074038 5.063090 2.795241 5.183861 6.521675 24 C 4.924326 5.525257 6.981916 5.317993 3.577938 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153824 6.678313 8.287727 6.582858 4.722095 27 C 5.200120 5.759591 6.970115 5.365746 4.115427 28 C 7.343973 7.804633 9.381873 7.655486 5.970182 29 C 6.561706 7.031550 8.235451 6.632410 5.500955 30 C 7.521939 7.961355 9.361813 7.679735 6.298334 31 C 8.895121 9.283930 10.655538 8.982863 7.708571 32 H 1.094815 2.806993 2.638069 2.154946 2.114161 33 H 2.845154 1.092482 3.455547 4.187420 2.617622 34 H 2.745125 1.088800 2.861434 4.219292 3.075406 35 H 2.163787 4.186894 3.522915 1.090987 2.739409 36 H 2.169382 4.235550 2.687246 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225245 2.418018 2.703416 3.785469 3.728879 39 H 3.744754 3.881856 2.131040 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638186 6.479274 41 H 5.623025 5.705322 3.426524 5.378753 7.006466 42 H 4.968745 2.862452 3.710890 6.238030 5.567070 43 H 4.949706 5.363123 7.152794 5.830715 3.498245 44 H 6.419520 4.448304 4.798246 7.183166 6.978522 45 H 6.339605 6.865948 8.569701 6.883029 4.849190 46 H 4.546132 5.144233 6.109892 4.615942 3.708381 47 H 8.285432 8.716923 10.374162 8.627445 6.868294 48 H 7.026937 7.458757 8.474944 6.967925 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619834 6.751357 0.000000 19 C 1.385809 2.786106 7.982943 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438166 4.091359 6.838615 4.145998 4.710868 22 C 6.647809 7.242818 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880088 7.709290 1.467750 9.231636 9.085139 25 C 4.601341 4.081858 7.278741 5.196794 4.729766 26 C 9.105941 9.076195 2.508231 10.472741 10.449040 27 C 8.052200 7.459979 2.478454 9.349462 8.834829 28 C 10.292096 10.056606 3.777494 11.648696 11.439543 29 C 9.368386 8.618603 3.758438 10.645408 9.979153 30 C 10.413008 9.855467 4.267171 11.730538 11.230193 31 C 11.752548 11.064291 5.695749 13.053164 12.426116 32 H 2.755110 3.855736 4.315419 3.988771 4.828905 33 H 4.123288 4.468839 3.610818 5.446873 5.718833 34 H 2.909493 4.161982 4.710900 4.189722 5.156941 35 H 4.552325 3.809476 4.074757 5.574095 4.968786 36 H 3.364332 2.985236 5.339780 4.150951 3.836332 37 H 4.554226 4.615822 4.323941 5.523083 5.571909 38 H 3.982403 2.867090 4.857859 5.029798 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650901 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346076 4.591637 7.107743 3.979125 5.090604 43 H 7.566520 8.278682 2.219612 8.920991 9.547912 44 H 5.482128 4.606857 7.994534 5.956913 5.141108 45 H 9.245337 9.484012 2.740932 10.617530 10.833434 46 H 7.273077 6.486961 2.665759 8.524197 7.850016 47 H 11.233625 11.093894 4.655401 12.600024 12.476184 48 H 9.695533 8.687892 4.628098 10.914028 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711887 8.834449 0.000000 24 C 7.857881 2.536433 9.744885 0.000000 25 C 2.089669 7.649420 5.229571 7.998796 0.000000 26 C 8.954518 3.030227 11.058677 1.403574 9.168576 27 C 7.979707 3.768083 9.669151 1.403586 7.765738 28 C 10.001010 4.411827 12.147702 2.425105 10.003158 29 C 9.135207 4.951211 10.891632 2.425922 8.729731 30 C 10.085326 5.212705 12.075191 2.799658 9.806259 31 C 11.320404 6.617606 13.334535 4.228262 10.891765 32 H 4.797434 4.233916 4.856188 5.688927 5.924349 33 H 3.247613 3.774734 6.101613 4.628365 3.889823 34 H 2.645931 4.495230 5.140686 5.978511 4.132535 35 H 6.304388 4.871080 5.720418 4.863603 6.451926 36 H 5.961872 5.803228 4.323624 6.375088 6.415193 37 H 6.875993 4.697996 5.949094 5.370896 7.496787 38 H 3.671576 5.579687 5.076557 5.535304 3.129976 39 H 4.555913 7.206198 3.375134 7.309508 4.105571 40 H 4.635742 8.529848 2.164046 9.964676 5.930762 41 H 5.521467 9.389671 2.146654 9.745901 5.205973 42 H 1.080770 6.920698 4.803180 8.245100 3.149570 43 H 7.583064 1.081193 9.807262 2.945888 8.443070 44 H 3.134987 8.478684 5.778049 8.577819 1.081206 45 H 9.134315 2.739036 11.322258 2.164495 9.572903 46 H 7.321124 4.028626 8.747721 2.148060 6.997862 47 H 10.884264 5.077075 13.148075 3.409861 10.945872 48 H 9.436962 5.892745 11.026517 3.411013 8.802431 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810463 6.134056 8.076501 7.512416 8.386174 33 H 5.729689 4.906665 6.822958 6.145714 7.004396 34 H 7.021945 6.424096 8.241392 7.736798 8.559377 35 H 6.186992 4.660448 7.124842 5.841038 6.979162 36 H 7.660833 6.340022 8.715113 7.573987 8.679965 37 H 6.510597 5.574546 7.607218 6.818831 7.744384 38 H 6.873967 5.161415 7.720602 6.237130 7.446314 39 H 8.703665 6.880740 9.574885 7.945427 9.240761 40 H 11.149278 10.189545 12.374629 11.513527 12.544612 41 H 11.132870 9.363536 12.047636 10.425986 11.729002 42 H 9.277058 8.527454 10.405546 9.740952 10.619027 43 H 2.927947 4.310999 4.259805 5.312143 5.292808 44 H 9.750264 8.194385 10.476544 9.039832 10.153637 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319091 3.301869 0.000000 34 H 9.922214 2.578395 1.778530 0.000000 35 H 8.218485 3.061680 4.287964 4.726962 0.000000 36 H 9.954890 2.501476 4.742700 4.520647 1.775697 37 H 9.050348 2.484127 4.905691 4.855738 1.774316 38 H 8.611306 4.033207 2.565762 3.473827 3.486037 39 H 10.380500 4.308749 4.507656 4.621857 3.489788 40 H 13.894225 4.521064 6.126064 4.663041 6.454504 41 H 12.859148 5.806971 6.570261 6.160505 5.525900 42 H 11.901966 4.726185 3.641568 2.544433 6.711325 43 H 6.626884 5.172551 4.590406 5.260758 5.933783 44 H 11.144770 6.857489 4.779713 5.184144 7.047419 45 H 4.583159 6.842908 5.942488 7.045517 6.646653 46 H 4.597876 5.562348 4.407663 5.911452 3.817344 47 H 2.673531 8.957457 7.718402 9.087676 8.140888 48 H 2.673378 8.041157 6.631810 8.262700 6.066205 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982525 4.821384 0.000000 39 H 3.131063 4.670168 2.395803 0.000000 40 H 4.963746 6.182569 6.006873 4.954178 0.000000 41 H 4.503587 6.272924 4.732643 2.501318 4.303077 42 H 6.195817 7.015687 4.497003 5.225867 4.232066 43 H 6.849293 5.675176 6.556694 8.260958 9.374978 44 H 7.091298 8.242628 3.648790 4.462458 6.722097 45 H 7.969796 6.712214 7.409292 9.222966 11.206594 46 H 5.513291 4.975264 4.239758 5.852968 9.414966 47 H 9.700038 8.515762 8.756412 10.637380 13.289658 48 H 7.821517 7.238614 6.321472 7.909394 11.838685 41 42 43 44 45 41 H 0.000000 42 H 5.990870 0.000000 43 H 10.432569 7.585256 0.000000 44 H 5.411273 4.166685 9.274863 0.000000 45 H 11.589532 9.336303 2.281895 10.236949 0.000000 46 H 8.334117 7.931558 4.777174 7.398008 4.298750 47 H 13.104863 11.244207 4.716771 11.428408 2.459646 48 H 10.351446 10.131888 6.331940 8.992121 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059596559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516948681 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2241 2137. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001451 -0.000001750 -0.000001083 2 9 0.000001024 -0.000001144 0.000001099 3 9 -0.000000532 0.000000942 0.000002572 4 8 -0.000000582 0.000001012 0.000000901 5 7 0.000000333 -0.000000112 0.000001728 6 7 -0.000000163 -0.000000535 -0.000001276 7 7 -0.000000176 0.000000241 0.000002562 8 7 -0.000000221 -0.000000738 0.000003882 9 7 -0.000000593 0.000001125 -0.000003298 10 6 -0.000000221 0.000000392 0.000000268 11 6 0.000000366 -0.000000659 -0.000000548 12 6 0.000000208 -0.000000949 0.000001022 13 6 -0.000000029 0.000000233 0.000001623 14 6 -0.000000416 0.000000856 -0.000001085 15 6 0.000000289 -0.000000330 -0.000001714 16 6 0.000000443 -0.000000232 0.000001008 17 6 -0.000000842 0.000001158 0.000001291 18 6 0.000001156 -0.000000392 -0.000001496 19 6 -0.000000268 -0.000000140 0.000001469 20 6 -0.000000852 0.000001331 0.000001893 21 6 0.000000383 -0.000000531 0.000003458 22 6 0.000000974 -0.000001466 -0.000002128 23 6 -0.000000636 0.000000535 0.000002373 24 6 -0.000000072 -0.000000416 -0.000002255 25 6 0.000000727 -0.000000127 0.000003591 26 6 0.000000223 -0.000000742 -0.000002767 27 6 -0.000000280 0.000000323 -0.000001299 28 6 0.000000567 -0.000000180 -0.000003498 29 6 -0.000000479 0.000000991 -0.000002200 30 6 -0.000000204 0.000000302 -0.000002460 31 6 -0.000000884 0.000000869 -0.000002935 32 1 0.000000391 -0.000000754 -0.000000559 33 1 0.000000561 -0.000000841 0.000000748 34 1 0.000000979 -0.000001188 0.000001214 35 1 -0.000000762 0.000000988 -0.000001282 36 1 -0.000000627 0.000000795 -0.000000929 37 1 -0.000000191 0.000000275 -0.000002063 38 1 -0.000000562 0.000000685 0.000001194 39 1 -0.000001197 0.000001609 0.000001212 40 1 0.000000478 -0.000000624 0.000001899 41 1 -0.000001353 0.000001970 0.000002274 42 1 0.000000986 -0.000001652 0.000003164 43 1 0.000001386 -0.000002119 -0.000002115 44 1 -0.000000612 0.000000703 0.000004175 45 1 0.000001067 -0.000001394 -0.000002932 46 1 -0.000000683 0.000000900 -0.000001409 47 1 0.000000490 -0.000000746 -0.000003497 48 1 -0.000001046 0.000001525 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004175 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000132 Search for a local minimum. Step number 198 out of a maximum of 270 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 198 DE= 8.64D-12 DEPred=-3.53D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.75501039D-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: 0.40230 0.59770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004286 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A54 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0.00000 2.10850 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 0.00000 3.12613 D5 -2.85269 -0.00000 -0.00000 -0.00000 -0.00000 -2.85269 D6 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.151092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626969 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953967 -0.905606 -1.479312 4 8 0 -0.769887 0.274413 -1.204642 5 7 0 -2.137338 1.986085 0.763338 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854313 2.696414 -0.350228 8 7 0 -3.725084 3.486007 0.631368 9 7 0 8.612469 0.930589 -1.744881 10 6 0 -1.497532 -0.216581 -0.102434 11 6 0 -0.873335 -1.583193 0.304558 12 6 0 -1.380403 0.793584 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536713 -0.889498 15 6 0 0.488937 -1.406942 0.914056 16 6 0 -3.934270 -0.801753 0.468436 17 6 0 -3.417886 -0.209611 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274558 -0.972007 0.160036 20 6 0 -4.752578 -0.369369 -2.133829 21 6 0 -3.259335 2.458869 1.324974 22 6 0 2.411235 -1.234817 2.402462 23 6 0 -5.660631 -0.748164 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835235 3.584358 -0.383865 26 6 0 5.139125 -0.645854 1.221778 27 6 0 3.981904 -0.108038 -0.832014 28 6 0 6.341861 -0.258898 0.652610 29 6 0 5.179291 0.280080 -1.412962 30 6 0 6.366926 0.207650 -0.670665 31 6 0 7.604540 0.605927 -1.262779 32 1 0 -1.531697 -2.009326 1.068489 33 1 0 -0.329674 1.063312 1.196389 34 1 0 -1.763207 0.383647 2.000260 35 1 0 -0.133374 -2.135628 -1.652288 36 1 0 -1.793944 -2.674868 -1.328519 37 1 0 -0.424958 -3.511924 -0.571093 38 1 0 -0.984557 1.224240 -1.279158 39 1 0 -2.686340 0.080425 -2.518310 40 1 0 -5.988809 -1.266201 0.920321 41 1 0 -5.089219 -0.205176 -3.151709 42 1 0 -3.685182 2.035974 2.223795 43 1 0 3.094480 -1.210525 3.240056 44 1 0 -2.900060 4.327745 -1.166284 45 1 0 5.136999 -1.019482 2.240736 46 1 0 3.056234 -0.054311 -1.394935 47 1 0 7.263713 -0.320166 1.221965 48 1 0 5.202743 0.640970 -2.436275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301645 0.000000 5 N 4.998375 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819705 7 N 5.870443 4.594912 6.344750 2.787847 1.350815 8 N 7.094320 4.641356 5.845247 4.734814 2.188177 9 N 9.345412 12.815764 15.676608 9.420776 11.088894 10 C 3.816026 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298829 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558642 21 C 5.883537 3.513153 5.730098 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622826 11.078319 5.079522 6.601700 25 C 7.016887 5.123133 6.190616 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751399 27 C 4.966721 8.026106 10.984005 4.781698 6.661502 28 C 6.077430 9.993779 13.481186 7.369584 8.772059 29 C 6.285473 9.386907 12.191235 5.952827 7.821752 30 C 6.759673 10.293576 13.391768 7.157073 8.805777 31 C 8.184272 11.679869 14.638365 8.381187 10.045605 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532554 5.180698 36 H 4.822495 3.921078 5.457001 3.124468 5.120378 37 H 3.893419 4.634324 7.088421 3.854440 5.911095 38 H 5.145710 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972100 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089602 5.748987 4.832828 2.128672 43 H 2.449533 6.823878 11.105706 6.074020 6.612440 44 H 7.958824 6.123917 6.627225 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959605 8.008253 46 H 4.892906 7.391554 10.046688 3.844928 5.982854 47 H 6.781245 10.861346 14.483855 8.413125 9.690660 48 H 7.109330 9.854700 12.292000 6.109303 8.119337 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705920 12.821542 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570202 2.419505 3.596732 10.381866 1.549781 13 C 4.631069 3.311404 4.125344 11.732347 1.531776 14 C 3.005330 5.364983 6.865022 10.069397 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295950 12.857699 2.570216 17 C 5.440477 3.593331 4.419228 12.084298 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381872 19 C 6.831900 5.041404 4.743090 14.145603 3.860762 20 C 6.782830 4.580415 4.854481 13.433751 3.839953 21 C 6.063976 2.199277 1.324018 12.357158 3.507061 22 C 2.314894 6.420808 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986554 14.383585 4.326882 24 C 2.448881 6.707896 8.676394 5.391770 5.483909 25 C 6.430239 1.323550 1.353589 11.829825 4.039281 26 C 3.734634 7.908864 9.797707 4.832220 6.781079 27 C 2.827771 6.492957 8.628807 4.832619 5.528859 28 C 4.870018 8.770224 10.740957 3.509772 7.875783 29 C 4.211877 7.512634 9.682208 3.509991 6.822325 30 C 5.063325 8.595662 10.690725 2.592111 7.896364 31 C 6.457772 9.729994 11.842425 1.163507 9.212526 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414382 2.165401 34 H 4.020362 3.298785 3.917583 11.044449 2.202766 35 H 2.764023 5.292034 7.051116 9.268227 2.818814 36 H 4.039422 5.459979 6.747358 11.021166 2.763028 37 H 3.252521 6.374582 7.829928 10.138480 3.497047 38 H 3.751704 1.945939 4.034375 9.612806 1.929712 39 H 5.198541 3.498035 4.753677 11.357115 2.708862 40 H 7.576367 5.866061 5.271757 15.004216 4.724331 41 H 7.518579 5.170313 5.458696 13.820469 4.711520 42 H 6.401223 3.227051 2.154068 12.969367 3.907833 43 H 3.358744 7.255678 8.681539 7.738357 5.765999 44 H 7.142047 2.102564 2.149592 12.017228 4.873372 45 H 4.093716 8.330632 10.071048 5.636206 7.081814 46 H 2.451906 5.724628 7.913661 5.653692 4.736420 47 H 5.836861 9.731903 11.644286 3.490803 8.861386 48 H 4.845710 7.640581 9.859552 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665093 4.402281 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502697 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525296 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722097 27 C 5.200117 5.759658 6.970130 5.365714 4.115426 28 C 7.343974 7.804667 9.381879 7.655479 5.970183 29 C 6.561703 7.031620 8.235467 6.632377 5.500953 30 C 7.521939 7.961410 9.361825 7.679713 6.298334 31 C 8.895120 9.283990 10.655552 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638170 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865952 8.569701 6.883042 4.849195 46 H 4.546127 5.144316 6.109912 4.615895 3.708378 47 H 8.285434 8.716947 10.374166 8.627444 6.868295 48 H 7.026933 7.458841 8.474964 6.967882 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751354 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091335 6.838647 4.145976 4.710842 22 C 6.647814 7.242812 1.373360 8.010553 8.523331 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085136 25 C 4.601333 4.081842 7.278761 5.196786 4.729750 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052218 7.459983 2.478453 9.349475 8.834829 28 C 10.292108 10.056604 3.777494 11.648705 11.439538 29 C 9.368405 8.618607 3.758438 10.645422 9.979152 30 C 10.413025 9.855469 4.267171 11.730550 11.230191 31 C 11.752566 11.064293 5.695749 13.053177 12.426114 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909497 4.161984 4.710928 4.189726 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968762 36 H 3.364313 2.985234 5.339778 4.150928 3.836322 37 H 4.554219 4.615819 4.323929 5.523074 5.571902 38 H 3.982404 2.867090 4.857859 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107780 3.979091 5.090570 43 H 7.566525 8.278674 2.219612 8.920998 9.547907 44 H 5.482121 4.606843 7.994550 5.956906 5.141094 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273099 6.486968 2.665758 8.524212 7.850018 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695555 8.687899 4.628098 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834451 0.000000 24 C 7.857934 2.536434 9.744887 0.000000 25 C 2.089669 7.649412 5.229559 7.998838 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168598 27 C 7.979796 3.768085 9.669155 1.403586 7.765823 28 C 10.001064 4.411828 12.147704 2.425106 10.003199 29 C 9.135307 4.951213 10.891636 2.425923 8.729830 30 C 10.085408 5.212707 12.075194 2.799659 9.806334 31 C 11.320496 6.617609 13.334539 4.228263 10.891852 32 H 4.797424 4.233919 4.856192 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628414 3.889822 34 H 2.645932 4.495237 5.140690 5.978551 4.132535 35 H 6.304373 4.871088 5.720393 4.863595 6.451913 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949085 5.370869 7.496779 38 H 3.671570 5.579668 5.076559 5.535318 3.129970 39 H 4.555892 7.206187 3.375134 7.309503 4.105554 40 H 4.635723 8.529858 2.164046 9.964687 5.930755 41 H 5.521441 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920715 4.803145 8.245158 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478673 5.778039 8.577858 1.081206 45 H 9.134329 2.739035 11.322260 2.164496 9.572898 46 H 7.321228 4.028628 8.747727 2.148060 6.997969 47 H 10.884308 5.077076 13.148076 3.409861 10.945900 48 H 9.437081 5.892747 11.026522 3.411013 8.802557 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729717 4.906748 6.822999 6.145801 7.004463 34 H 7.021972 6.424159 8.241429 7.736865 8.559432 35 H 6.186997 4.660417 7.124840 5.841005 6.979144 36 H 7.660834 6.339996 8.715109 7.573960 8.679948 37 H 6.510589 5.574490 7.607198 6.818771 7.744342 38 H 6.873967 5.161457 7.720611 6.237177 7.446344 39 H 8.703657 6.880741 9.574878 7.945427 9.240758 40 H 11.149288 10.189560 12.374642 11.513543 12.544627 41 H 11.132862 9.363529 12.047627 10.425978 11.728993 42 H 9.277103 8.527541 10.405607 9.741050 10.619112 43 H 2.927947 4.311004 4.259807 5.312148 5.292813 44 H 9.750283 8.194470 10.476582 9.039932 10.153712 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301867 0.000000 34 H 9.922273 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287974 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520645 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611340 4.033207 2.565757 3.473827 3.486037 39 H 10.380497 4.308757 4.507653 4.621860 3.489773 40 H 13.894241 4.521065 6.126064 4.663045 6.454482 41 H 12.859139 5.806978 6.570258 6.160508 5.525876 42 H 11.902061 4.726170 3.641575 2.544433 6.711306 43 H 6.626890 5.172553 4.590396 5.260760 5.933793 44 H 11.144858 6.857485 4.779711 5.184143 7.047406 45 H 4.583158 6.842913 5.942491 7.045526 6.646673 46 H 4.597876 5.562343 4.407767 5.911528 3.817291 47 H 2.673531 8.957458 7.718431 9.087704 8.140893 48 H 2.673378 8.041152 6.631912 8.262778 6.066158 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131073 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225842 4.232034 43 H 6.849298 5.675186 6.556671 8.260946 9.374989 44 H 7.091291 8.242620 3.648785 4.462441 6.722092 45 H 7.969809 6.712228 7.409278 9.222958 11.206604 46 H 5.513253 4.975188 4.239822 5.852972 9.414982 47 H 9.700039 8.515752 8.756413 10.637372 13.289669 48 H 7.821479 7.238539 6.321535 7.909397 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411257 4.166685 9.274847 0.000000 45 H 11.589525 9.336325 2.281890 10.236940 0.000000 46 H 8.334112 7.931657 4.777179 7.398117 4.298749 47 H 13.104853 11.244258 4.716771 11.428433 2.459644 48 H 10.351438 10.132003 6.331946 8.992252 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057022902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514374161 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3216 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001310 -0.000001700 -0.000001248 2 9 0.000000790 -0.000001129 0.000000866 3 9 -0.000000736 0.000000889 0.000002558 4 8 -0.000000523 0.000000798 0.000000600 5 7 0.000000333 -0.000000524 0.000002301 6 7 0.000000361 -0.000000091 -0.000001437 7 7 -0.000000164 0.000000082 0.000002609 8 7 0.000000339 -0.000000491 0.000003905 9 7 -0.000000792 0.000001165 -0.000003246 10 6 -0.000000163 0.000000072 0.000000490 11 6 0.000000044 -0.000000217 -0.000000653 12 6 0.000000401 -0.000000670 0.000001122 13 6 -0.000000315 0.000000231 0.000001146 14 6 -0.000000400 0.000000540 -0.000001244 15 6 0.000000386 -0.000000637 -0.000001062 16 6 0.000000373 -0.000000320 0.000001276 17 6 -0.000000691 0.000001085 0.000001565 18 6 0.000000450 -0.000000731 -0.000001601 19 6 0.000000160 -0.000000145 0.000001861 20 6 -0.000000891 0.000001350 0.000001864 21 6 0.000000639 -0.000000834 0.000003036 22 6 0.000001104 -0.000001514 -0.000002011 23 6 -0.000000531 0.000000685 0.000002119 24 6 0.000000184 -0.000000337 -0.000002087 25 6 -0.000000267 0.000000311 0.000003645 26 6 0.000000519 -0.000000783 -0.000002723 27 6 -0.000000370 0.000000527 -0.000001782 28 6 0.000000304 -0.000000440 -0.000002910 29 6 -0.000000727 0.000000945 -0.000002205 30 6 -0.000000329 0.000000424 -0.000002651 31 6 -0.000000414 0.000000875 -0.000003091 32 1 0.000000500 -0.000000715 -0.000000558 33 1 0.000000592 -0.000000785 0.000000855 34 1 0.000000923 -0.000001306 0.000001087 35 1 -0.000000706 0.000001054 -0.000001292 36 1 -0.000000569 0.000000832 -0.000000871 37 1 -0.000000215 0.000000333 -0.000002019 38 1 -0.000000568 0.000000780 0.000001240 39 1 -0.000001147 0.000001578 0.000001277 40 1 0.000000408 -0.000000635 0.000001914 41 1 -0.000001422 0.000001974 0.000002179 42 1 0.000001024 -0.000001462 0.000002989 43 1 0.000001403 -0.000002083 -0.000002197 44 1 -0.000000530 0.000000700 0.000004115 45 1 0.000001037 -0.000001417 -0.000002969 46 1 -0.000000615 0.000000905 -0.000001385 47 1 0.000000573 -0.000000758 -0.000003470 48 1 -0.000001072 0.000001591 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004115 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 Search for a local minimum. Step number 199 out of a maximum of 270 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 199 DE= -1.27D-11 DEPred=-5.15D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.79471015D-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: 0.75610 0.24390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.624274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634628 2.626965 2 9 0 -3.562394 -1.014980 1.752429 3 9 0 -6.953972 -0.905601 -1.479298 4 8 0 -0.769889 0.274404 -1.204651 5 7 0 -2.137329 1.986085 0.763328 6 7 0 1.555953 -1.069003 0.257762 7 7 0 -1.854306 2.696409 -0.350242 8 7 0 -3.725069 3.486013 0.631363 9 7 0 8.612463 0.930612 -1.744869 10 6 0 -1.497531 -0.216585 -0.102440 11 6 0 -0.873337 -1.583198 0.304556 12 6 0 -1.380396 0.793582 1.067032 13 6 0 -2.971693 -0.418615 -0.466269 14 6 0 -0.802358 -2.536720 -0.889499 15 6 0 0.488935 -1.406948 0.914054 16 6 0 -3.934269 -0.801749 0.468441 17 6 0 -3.417891 -0.209617 -1.772297 18 6 0 2.655408 -0.964877 1.078217 19 6 0 -5.274558 -0.972000 0.160045 20 6 0 -4.752584 -0.369373 -2.133824 21 6 0 -3.259320 2.458876 1.324970 22 6 0 2.411233 -1.234827 2.402461 23 6 0 -5.660635 -0.748162 -1.155009 24 6 0 3.942449 -0.572231 0.492006 25 6 0 -2.835224 3.584357 -0.383876 26 6 0 5.139123 -0.645864 1.221777 27 6 0 3.981899 -0.108024 -0.832007 28 6 0 6.341859 -0.258902 0.652611 29 6 0 5.179286 0.280100 -1.412953 30 6 0 6.366922 0.207661 -0.670658 31 6 0 7.604535 0.605944 -1.262770 32 1 0 -1.531700 -2.009328 1.068487 33 1 0 -0.329665 1.063308 1.196377 34 1 0 -1.763198 0.383650 2.000254 35 1 0 -0.133376 -2.135638 -1.652289 36 1 0 -1.793948 -2.674874 -1.328521 37 1 0 -0.424964 -3.511931 -0.571091 38 1 0 -0.984557 1.224231 -1.279169 39 1 0 -2.686346 0.080414 -2.518313 40 1 0 -5.988808 -1.266189 0.920333 41 1 0 -5.089227 -0.205183 -3.151704 42 1 0 -3.685164 2.035987 2.223794 43 1 0 3.094478 -1.210538 3.240055 44 1 0 -2.900050 4.327742 -1.166298 45 1 0 5.136998 -1.019504 2.240731 46 1 0 3.056228 -0.054289 -1.394926 47 1 0 7.263711 -0.320177 1.221964 48 1 0 5.202736 0.641002 -2.436262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546397 4.266723 6.301645 0.000000 5 N 4.998380 3.466341 6.049073 2.944943 0.000000 6 N 2.562184 5.332394 8.686938 3.058256 4.819697 7 N 5.870450 4.594910 6.344749 2.787847 1.350815 8 N 7.094324 4.641357 5.845254 4.734815 2.188177 9 N 9.345411 12.815755 15.676610 9.420773 11.088873 10 C 3.816029 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593851 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826775 14 C 3.952696 4.112576 6.391461 2.828920 4.996974 15 C 1.749285 4.155693 7.834306 2.983369 4.293326 16 C 5.234478 1.353656 3.594869 3.737733 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254449 9.944073 4.298832 5.637167 19 C 6.553960 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358401 4.140009 4.558644 21 C 5.883540 3.513154 5.730103 4.167514 1.340834 22 C 1.712618 6.012911 10.143151 5.040691 5.809513 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622819 11.078320 5.079523 6.601688 25 C 7.016893 5.123132 6.190619 3.986863 2.087489 26 C 4.703081 8.725494 12.393798 6.453748 7.751392 27 C 4.966721 8.026097 10.984006 4.781694 6.661481 28 C 6.077429 9.993772 13.481186 7.369586 8.772049 29 C 6.285472 9.386898 12.191236 5.952823 7.821728 30 C 6.759673 10.293567 13.391769 7.157071 8.805759 31 C 8.184271 11.679860 14.638367 8.381185 10.045584 32 H 2.797563 2.362250 6.091835 3.311034 4.052559 33 H 3.242729 3.883170 7.410620 2.565366 2.075257 34 H 3.292184 2.292311 6.380720 3.357084 2.058581 35 H 4.400362 4.960459 6.932781 2.532554 5.180698 36 H 4.822493 3.921085 5.457006 3.124464 5.120379 37 H 3.893414 4.634326 7.088423 3.854439 5.911095 38 H 5.145718 4.566169 6.341148 0.976631 2.465988 39 H 6.426538 4.495174 4.501601 2.331555 3.834341 40 H 6.972095 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370553 42 H 5.779754 3.089604 5.748995 4.832830 2.128672 43 H 2.449533 6.823871 11.105703 6.074026 6.612440 44 H 7.958831 6.123915 6.627227 4.579150 3.128667 45 H 4.435731 8.713087 12.650816 6.959610 8.008253 46 H 4.892905 7.391545 10.046689 3.844920 5.982827 47 H 6.781244 10.861340 14.483855 8.413128 9.690652 48 H 7.109329 9.854690 12.292002 6.109296 8.119308 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984048 2.255388 0.000000 9 N 7.602850 10.705900 12.821515 0.000000 10 C 3.190631 2.945204 4.382878 10.306582 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570194 2.419505 3.596732 10.381849 1.549781 13 C 4.631069 3.311403 4.125348 11.732344 1.531776 14 C 3.005333 5.364982 6.865025 10.069404 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500758 4.151336 4.295953 12.857694 2.570216 17 C 5.440478 3.593331 4.419234 12.084299 2.544848 18 C 1.375787 5.981892 7.792341 6.859242 4.381871 19 C 6.831898 5.041403 4.743094 14.145600 3.860762 20 C 6.782832 4.580415 4.854488 13.433754 3.839953 21 C 6.063968 2.199276 1.324018 12.357133 3.507063 22 C 2.314894 6.420811 7.942123 7.768187 4.752871 23 C 7.360570 5.196235 4.986560 14.383586 4.326882 24 C 2.448881 6.707888 8.676381 5.391770 5.483907 25 C 6.430233 1.323550 1.353589 11.829802 4.039281 26 C 3.734633 7.908861 9.797698 4.832220 6.781078 27 C 2.827772 6.492937 8.628783 4.832619 5.528852 28 C 4.870017 8.770217 10.740944 3.509772 7.875781 29 C 4.211878 7.512611 9.682181 3.509991 6.822319 30 C 5.063325 8.595646 10.690703 2.592111 7.896359 31 C 6.457772 9.729976 11.842401 1.163507 9.212520 32 H 3.327925 4.925528 5.933019 10.929880 2.141533 33 H 2.997216 2.717274 4.209216 9.414361 2.165401 34 H 4.020352 3.298785 3.917584 11.044431 2.202766 35 H 2.764026 5.292033 7.051120 9.268234 2.818815 36 H 4.039424 5.459977 6.747363 11.021173 2.763027 37 H 3.252527 6.374581 7.829931 10.138493 3.497047 38 H 3.751702 1.945939 4.034376 9.612798 1.929712 39 H 5.198543 3.498036 4.753684 11.357119 2.708862 40 H 7.576365 5.866060 5.271760 15.004212 4.724331 41 H 7.518581 5.170314 5.458705 13.820475 4.711520 42 H 6.401214 3.227051 2.154068 12.969340 3.907836 43 H 3.358744 7.255682 8.681537 7.738356 5.766000 44 H 7.142042 2.102564 2.149592 12.017205 4.873373 45 H 4.093715 8.330636 10.071047 5.636206 7.081815 46 H 2.451907 5.724601 7.913632 5.653692 4.736411 47 H 5.836860 9.731900 11.644277 3.490803 8.861385 48 H 4.845711 7.640551 9.859518 3.491151 7.146731 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829229 4.486599 17 C 3.560168 3.635875 1.395881 3.610506 4.890130 18 C 3.665094 4.402274 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828856 20 C 4.740003 4.792661 2.440234 4.674401 6.151394 21 C 4.803387 2.523904 3.401650 5.991370 5.400265 22 C 3.912923 4.502695 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183849 6.521674 24 C 4.924326 5.525285 6.981922 5.317985 3.577937 25 C 5.570150 3.465557 4.006145 6.469605 6.135779 26 C 6.153825 6.678329 8.287730 6.582858 4.722097 27 C 5.200118 5.759639 6.970127 5.365723 4.115426 28 C 7.343974 7.804658 9.381878 7.655481 5.970183 29 C 6.561704 7.031601 8.235464 6.632386 5.500953 30 C 7.521939 7.961395 9.361823 7.679719 6.298334 31 C 8.895120 9.283974 10.655549 8.982845 7.708571 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745129 1.088800 2.861437 4.219294 3.075414 35 H 2.163787 4.186896 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744755 3.881857 2.131041 3.612732 4.906709 40 H 5.162144 5.049916 3.426957 5.638175 6.479275 41 H 5.623023 5.705322 3.426524 5.378744 7.006462 42 H 4.968737 2.862451 3.710869 6.238013 5.567075 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978521 45 H 6.339610 6.865951 8.569701 6.883039 4.849194 46 H 4.546128 5.144293 6.109907 4.615908 3.708378 47 H 8.285434 8.716940 10.374166 8.627445 6.868295 48 H 7.026934 7.458818 8.474960 6.967893 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751356 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438150 4.091340 6.838638 4.145980 4.710848 22 C 6.647811 7.242813 1.373359 8.010549 8.523331 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880096 7.709290 1.467750 9.231643 9.085138 25 C 4.601334 4.081845 7.278756 5.196787 4.729754 26 C 9.105947 9.076193 2.508231 10.472746 10.449038 27 C 8.052213 7.459984 2.478453 9.349472 8.834831 28 C 10.292104 10.056606 3.777494 11.648703 11.439541 29 C 9.368400 8.618608 3.758438 10.645419 9.979154 30 C 10.413020 9.855470 4.267171 11.730547 11.230194 31 C 11.752561 11.064295 5.695749 13.053174 12.426117 32 H 2.755111 3.855740 4.315420 3.988772 4.828907 33 H 4.123287 4.468837 3.610839 5.446873 5.718831 34 H 2.909497 4.161985 4.710918 4.189726 5.156945 35 H 4.552312 3.809462 4.074759 5.574080 4.968768 36 H 3.364319 2.985233 5.339779 4.150935 3.836324 37 H 4.554222 4.615819 4.323933 5.523076 5.571903 38 H 3.982403 2.867091 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346052 4.591614 7.107769 3.979098 5.090578 43 H 7.566521 8.278675 2.219612 8.920994 9.547907 44 H 5.482121 4.606845 7.994547 5.956907 5.141097 45 H 9.245340 9.484010 2.740933 10.617533 10.833432 46 H 7.273093 6.486968 2.665758 8.524209 7.850019 47 H 11.233631 11.093892 4.655401 12.600030 12.476181 48 H 9.695550 8.687900 4.628098 10.914040 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711868 8.834449 0.000000 24 C 7.857920 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229561 7.998828 0.000000 26 C 8.954547 3.030227 11.058678 1.403573 9.168594 27 C 7.979772 3.768084 9.669155 1.403586 7.765801 28 C 10.001051 4.411828 12.147704 2.425106 10.003190 29 C 9.135281 4.951212 10.891637 2.425923 8.729805 30 C 10.085387 5.212706 12.075195 2.799659 9.806316 31 C 11.320472 6.617608 13.334540 4.228263 10.891831 32 H 4.797426 4.233918 4.856189 5.688927 5.924344 33 H 3.247618 3.774730 6.101612 4.628400 3.889822 34 H 2.645932 4.495232 5.140690 5.978538 4.132535 35 H 6.304376 4.871087 5.720400 4.863598 6.451915 36 H 5.961855 5.803232 4.323609 6.375082 6.415184 37 H 6.875984 4.698003 5.949086 5.370876 7.496780 38 H 3.671571 5.579674 5.076559 5.535316 3.129970 39 H 4.555897 7.206191 3.375134 7.309506 4.105558 40 H 4.635726 8.529852 2.164046 9.964683 5.930755 41 H 5.521447 9.389665 2.146654 9.745897 5.205960 42 H 1.080770 6.920708 4.803153 8.245142 3.149570 43 H 7.583066 1.081193 9.807262 2.945889 8.443060 44 H 3.134987 8.478676 5.778040 8.577849 1.081206 45 H 9.134326 2.739036 11.322259 2.164496 9.572901 46 H 7.321200 4.028627 8.747727 2.148060 6.997941 47 H 10.884297 5.077076 13.148076 3.409861 10.945895 48 H 9.437050 5.892746 11.026523 3.411013 8.802524 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076502 7.512414 8.386173 33 H 5.729709 4.906725 6.822987 6.145776 7.004444 34 H 7.021963 6.424140 8.241417 7.736846 8.559415 35 H 6.186997 4.660426 7.124841 5.841014 6.979149 36 H 7.660834 6.340004 8.715110 7.573968 8.679953 37 H 6.510591 5.574505 7.607203 6.818787 7.744353 38 H 6.873969 5.161448 7.720611 6.237167 7.446338 39 H 8.703661 6.880743 9.574883 7.945430 9.240762 40 H 11.149284 10.189556 12.374638 11.513538 12.544623 41 H 11.132865 9.363534 12.047632 10.425983 11.728998 42 H 9.277090 8.527517 10.405591 9.741023 10.619090 43 H 2.927947 4.311002 4.259807 5.312147 5.292812 44 H 9.750280 8.194449 10.476575 9.039907 10.153694 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319142 3.301869 0.000000 34 H 9.922255 2.578395 1.778530 0.000000 35 H 8.218471 3.061681 4.287970 4.726965 0.000000 36 H 9.954876 2.501474 4.742703 4.520647 1.775697 37 H 9.050314 2.484129 4.905695 4.855742 1.774315 38 H 8.611333 4.033207 2.565757 3.473827 3.486037 39 H 10.380501 4.308754 4.507654 4.621861 3.489777 40 H 13.894237 4.521064 6.126064 4.663044 6.454488 41 H 12.859145 5.806974 6.570259 6.160508 5.525882 42 H 11.902036 4.726173 3.641574 2.544433 6.711309 43 H 6.626888 5.172553 4.590398 5.260756 5.933791 44 H 11.144837 6.857485 4.779711 5.184143 7.047408 45 H 4.583158 6.842912 5.942491 7.045522 6.646668 46 H 4.597876 5.562344 4.407737 5.911506 3.817306 47 H 2.673531 8.957458 7.718423 9.087695 8.140892 48 H 2.673378 8.041153 6.631883 8.262756 6.066171 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131068 4.670167 2.395805 0.000000 40 H 4.963728 6.182561 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303077 42 H 6.195793 7.015674 4.496996 5.225847 4.232039 43 H 6.849297 5.675185 6.556677 8.260949 9.374983 44 H 7.091291 8.242621 3.648785 4.462444 6.722092 45 H 7.969806 6.712225 7.409284 9.222962 11.206600 46 H 5.513264 4.975208 4.239807 5.852974 9.414978 47 H 9.700039 8.515754 8.756415 10.637377 13.289665 48 H 7.821490 7.238558 6.321520 7.909400 11.838698 41 42 43 44 45 41 H 0.000000 42 H 5.990844 0.000000 43 H 10.432562 7.585265 0.000000 44 H 5.411261 4.166685 9.274850 0.000000 45 H 11.589528 9.336319 2.281892 10.236945 0.000000 46 H 8.334116 7.931630 4.777177 7.398089 4.298749 47 H 13.104857 11.244245 4.716772 11.428429 2.459645 48 H 10.351444 10.131972 6.331944 8.992219 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058931651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516283028 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001184 -0.000001692 -0.000001361 2 9 0.000000847 -0.000001177 0.000001077 3 9 -0.000000585 0.000000907 0.000002590 4 8 -0.000000514 0.000000754 0.000000611 5 7 0.000000325 -0.000000398 0.000002183 6 7 -0.000000101 -0.000000276 -0.000001316 7 7 -0.000000167 0.000000251 0.000002569 8 7 0.000000169 -0.000000506 0.000004000 9 7 -0.000000769 0.000001138 -0.000003263 10 6 -0.000000041 0.000000080 0.000000544 11 6 0.000000236 -0.000000298 -0.000000558 12 6 0.000000509 -0.000000777 0.000001171 13 6 -0.000000123 0.000000272 0.000001149 14 6 -0.000000371 0.000000612 -0.000001199 15 6 0.000000440 -0.000000538 -0.000001240 16 6 0.000000163 -0.000000314 0.000001179 17 6 -0.000000802 0.000001113 0.000001388 18 6 0.000000641 -0.000000612 -0.000001864 19 6 0.000000012 -0.000000145 0.000001686 20 6 -0.000000981 0.000001318 0.000001963 21 6 0.000000511 -0.000000888 0.000003169 22 6 0.000001048 -0.000001570 -0.000001777 23 6 -0.000000512 0.000000660 0.000002176 24 6 0.000000221 -0.000000297 -0.000002167 25 6 0.000000029 0.000000149 0.000003538 26 6 0.000000549 -0.000000755 -0.000002698 27 6 -0.000000329 0.000000522 -0.000001815 28 6 0.000000363 -0.000000324 -0.000003164 29 6 -0.000000523 0.000000913 -0.000002071 30 6 -0.000000260 0.000000443 -0.000002708 31 6 -0.000000713 0.000000804 -0.000002938 32 1 0.000000503 -0.000000706 -0.000000577 33 1 0.000000520 -0.000000793 0.000000844 34 1 0.000000919 -0.000001273 0.000001075 35 1 -0.000000737 0.000001026 -0.000001279 36 1 -0.000000572 0.000000822 -0.000000880 37 1 -0.000000231 0.000000358 -0.000002045 38 1 -0.000000589 0.000000800 0.000001238 39 1 -0.000001132 0.000001595 0.000001284 40 1 0.000000454 -0.000000635 0.000001908 41 1 -0.000001401 0.000001981 0.000002194 42 1 0.000001007 -0.000001468 0.000002990 43 1 0.000001517 -0.000002078 -0.000002084 44 1 -0.000000558 0.000000732 0.000004111 45 1 0.000001031 -0.000001421 -0.000002908 46 1 -0.000000631 0.000000890 -0.000001391 47 1 0.000000544 -0.000000759 -0.000003441 48 1 -0.000001101 0.000001555 -0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 200 out of a maximum of 270 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 200 DE= -8.64D-12 DEPred=-4.62D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.79572370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004302 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 -0.00001 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00001 -0.00001 1.06779 D12 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13576 D13 1.94646 -0.00000 0.00000 -0.00002 -0.00002 1.94644 D14 -2.25697 -0.00000 0.00000 -0.00002 -0.00002 -2.25699 D15 -0.18899 -0.00000 0.00000 -0.00002 -0.00002 -0.18901 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D19 0.15651 -0.00000 0.00000 0.00001 0.00001 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22205 -0.00000 0.00000 -0.00001 -0.00001 1.22203 D32 -3.01102 -0.00000 0.00000 -0.00001 -0.00001 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84855 -0.00000 0.00000 -0.00001 -0.00001 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16989 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95570 -0.00000 0.00000 -0.00001 -0.00001 -2.95572 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07416 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00001 -0.00001 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 -0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02941 D63 1.87958 -0.00000 0.00000 -0.00003 -0.00003 1.87955 D64 -1.25059 -0.00000 0.00000 -0.00003 -0.00003 -1.25062 D65 -2.23746 -0.00000 0.00000 -0.00003 -0.00003 -2.23749 D66 0.91556 -0.00000 0.00000 -0.00003 -0.00003 0.91553 D67 -0.15483 -0.00000 0.00000 -0.00003 -0.00003 -0.15486 D68 2.99819 -0.00000 0.00000 -0.00003 -0.00003 2.99816 D69 -0.00709 -0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12865 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17659 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18921 -0.00000 0.00000 -0.00003 -0.00003 0.18918 D92 -2.95031 -0.00000 0.00000 -0.00003 -0.00003 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.195957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634578 2.626974 2 9 0 -3.562404 -1.015005 1.752416 3 9 0 -6.953954 -0.905622 -1.479341 4 8 0 -0.769884 0.274442 -1.204621 5 7 0 -2.137362 1.986086 0.763362 6 7 0 1.555961 -1.068995 0.257763 7 7 0 -1.854332 2.696429 -0.350194 8 7 0 -3.725130 3.485983 0.631383 9 7 0 8.612488 0.930525 -1.744906 10 6 0 -1.497533 -0.216566 -0.102423 11 6 0 -0.873330 -1.583179 0.304560 12 6 0 -1.380419 0.793589 1.067060 13 6 0 -2.971689 -0.418606 -0.466269 14 6 0 -0.802346 -2.536689 -0.889503 15 6 0 0.488941 -1.406925 0.914057 16 6 0 -3.934270 -0.801762 0.468427 17 6 0 -3.417878 -0.209595 -1.772299 18 6 0 2.655416 -0.964858 1.078218 19 6 0 -5.274554 -0.972024 0.160017 20 6 0 -4.752566 -0.369360 -2.133839 21 6 0 -3.259374 2.458848 1.324987 22 6 0 2.411238 -1.234785 2.402465 23 6 0 -5.660622 -0.748172 -1.155037 24 6 0 3.942460 -0.572231 0.492000 25 6 0 -2.835267 3.584358 -0.383837 26 6 0 5.139130 -0.645828 1.221783 27 6 0 3.981919 -0.108079 -0.832031 28 6 0 6.341868 -0.258888 0.652609 29 6 0 5.179309 0.280023 -1.412985 30 6 0 6.366940 0.207618 -0.670680 31 6 0 7.604556 0.605878 -1.262800 32 1 0 -1.531690 -2.009320 1.068488 33 1 0 -0.329692 1.063326 1.196415 34 1 0 -1.763223 0.383644 2.000276 35 1 0 -0.133372 -2.135595 -1.652293 36 1 0 -1.793936 -2.674850 -1.328522 37 1 0 -0.424940 -3.511900 -0.571106 38 1 0 -0.984561 1.224268 -1.279132 39 1 0 -2.686330 0.080454 -2.518304 40 1 0 -5.988808 -1.266231 0.920295 41 1 0 -5.089202 -0.205160 -3.151720 42 1 0 -3.685227 2.035938 2.223798 43 1 0 3.094481 -1.210487 3.240061 44 1 0 -2.900093 4.327751 -1.166250 45 1 0 5.136999 -1.019423 2.240754 46 1 0 3.056252 -0.054371 -1.394959 47 1 0 7.263717 -0.320136 1.221972 48 1 0 5.202765 0.640881 -2.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546374 4.266721 6.301646 0.000000 5 N 4.998357 3.466340 6.049070 2.944941 0.000000 6 N 2.562184 5.332407 8.686937 3.058259 4.819729 7 N 5.870421 4.594912 6.344752 2.787847 1.350814 8 N 7.094305 4.641346 5.845225 4.734806 2.188177 9 N 9.345413 12.815785 15.676609 9.420789 11.088954 10 C 3.816016 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593828 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826771 14 C 3.952709 4.112564 6.391445 2.828925 4.996972 15 C 1.749286 4.155700 7.834306 2.983360 4.293332 16 C 5.234481 1.353656 3.594869 3.737732 3.329859 17 C 6.232846 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254466 9.944074 4.298826 5.637192 19 C 6.553966 2.338598 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883523 3.513143 5.730081 4.167506 1.340835 22 C 1.712617 6.012924 10.143154 5.040672 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622839 11.078320 5.079524 6.601732 25 C 7.016867 5.123128 6.190608 3.986858 2.087489 26 C 4.703081 8.725511 12.393798 6.453741 7.751416 27 C 4.966722 8.026125 10.984006 4.781713 6.661562 28 C 6.077431 9.993793 13.481186 7.369584 8.772088 29 C 6.285474 9.386927 12.191236 5.952843 7.821817 30 C 6.759674 10.293594 13.391768 7.157082 8.805827 31 C 8.184273 11.679888 14.638365 8.381198 10.045660 32 H 2.797567 2.362249 6.091841 3.311034 4.052556 33 H 3.242699 3.883171 7.410619 2.565362 2.075257 34 H 3.292169 2.292314 6.380723 3.357084 2.058581 35 H 4.400375 4.960446 6.932755 2.532555 5.180697 36 H 4.822503 3.921064 5.456986 3.124478 5.120376 37 H 3.893436 4.634320 7.088413 3.854441 5.911095 38 H 5.145691 4.566169 6.341148 0.976631 2.465988 39 H 6.426529 4.495174 4.501600 2.331557 3.834336 40 H 6.972104 2.577397 2.611475 5.841756 5.043394 41 H 8.346439 5.199760 2.600922 4.762113 5.370548 42 H 5.779743 3.089585 5.748964 4.832821 2.128672 43 H 2.449532 6.823885 11.105708 6.074005 6.612435 44 H 7.958803 6.123912 6.627217 4.579145 3.128667 45 H 4.435732 8.713100 12.650818 6.959595 8.008252 46 H 4.892907 7.391576 10.046690 3.844953 5.982929 47 H 6.781245 10.861358 14.483854 8.413122 9.690679 48 H 7.109331 9.854723 12.292000 6.109326 8.119418 6 7 8 9 10 6 N 0.000000 7 N 5.116457 0.000000 8 N 6.984078 2.255388 0.000000 9 N 7.602850 10.705978 12.821620 0.000000 10 C 3.190642 2.945206 4.382868 10.306605 0.000000 11 C 2.483552 4.439157 5.825461 10.024957 1.556566 12 C 3.570225 2.419505 3.596731 10.381912 1.549781 13 C 4.631074 3.311404 4.125328 11.732358 1.531776 14 C 3.005322 5.364984 6.865009 10.069378 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500766 4.151339 4.295934 12.857713 2.570215 17 C 5.440477 3.593331 4.419207 12.084301 2.544848 18 C 1.375788 5.981907 7.792370 6.859242 4.381877 19 C 6.831903 5.041406 4.743072 14.145613 3.860761 20 C 6.782829 4.580416 4.854457 13.433750 3.839952 21 C 6.064000 2.199277 1.324018 12.357230 3.507054 22 C 2.314893 6.420799 7.942128 7.768189 4.752865 23 C 7.360571 5.196238 4.986531 14.383589 4.326881 24 C 2.448881 6.707923 8.676432 5.391770 5.483919 25 C 6.430259 1.323549 1.353590 11.829896 4.039276 26 C 3.734635 7.908875 9.797732 4.832220 6.781083 27 C 2.827769 6.493016 8.628874 4.832619 5.528878 28 C 4.870019 8.770246 10.740995 3.509771 7.875791 29 C 4.211876 7.512699 9.682286 3.509992 6.822346 30 C 5.063325 8.595709 10.690788 2.592111 7.896379 31 C 6.457771 9.730048 11.842497 1.163507 9.212542 32 H 3.327924 4.925529 5.933010 10.929878 2.141534 33 H 2.997257 2.717269 4.209220 9.414436 2.165400 34 H 4.020385 3.298785 3.917584 11.044493 2.202768 35 H 2.764018 5.292033 7.051102 9.268211 2.818812 36 H 4.039416 5.459983 6.747341 11.021151 2.763029 37 H 3.252504 6.374583 7.829917 10.138444 3.497048 38 H 3.751714 1.945940 4.034370 9.612835 1.929712 39 H 5.198540 3.498034 4.753658 11.357115 2.708863 40 H 7.576371 5.866064 5.271740 15.004229 4.724330 41 H 7.518575 5.170314 5.458672 13.820463 4.711520 42 H 6.401247 3.227051 2.154069 12.969439 3.907824 43 H 3.358744 7.255665 8.681540 7.738361 5.765993 44 H 7.142065 2.102564 2.149591 12.017300 4.873368 45 H 4.093720 8.330623 10.071053 5.636205 7.081813 46 H 2.451902 5.724707 7.913742 5.653693 4.736446 47 H 5.836862 9.731916 11.644316 3.490802 8.861391 48 H 4.845707 7.640666 9.859648 3.491152 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061283 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829216 4.486603 17 C 3.560169 3.635873 1.395881 3.610499 4.890127 18 C 3.665094 4.402298 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852867 5.828859 20 C 4.740003 4.792660 2.440234 4.674391 6.151391 21 C 4.803381 2.523903 3.401632 5.991356 5.400272 22 C 3.912923 4.502696 6.153997 4.781122 2.437255 23 C 5.074034 5.063090 2.795242 5.183835 6.521674 24 C 4.924325 5.525323 6.981929 5.317972 3.577938 25 C 5.570146 3.465556 4.006136 6.469597 6.135780 26 C 6.153827 6.678351 8.287733 6.582858 4.722099 27 C 5.200115 5.759706 6.970141 5.365691 4.115424 28 C 7.343975 7.804691 9.381884 7.655474 5.970184 29 C 6.561701 7.031671 8.235479 6.632352 5.500952 30 C 7.521938 7.961449 9.361834 7.679698 6.298334 31 C 8.895119 9.284033 10.655562 8.982821 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617637 34 H 2.745133 1.088800 2.861440 4.219295 3.075427 35 H 2.163787 4.186899 3.522889 1.090986 2.739413 36 H 2.169382 4.235550 2.687233 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093091 2.733461 38 H 3.225247 2.418017 2.703416 3.785474 3.728869 39 H 3.744758 3.881856 2.131042 3.612732 4.906705 40 H 5.162141 5.049916 3.426957 5.638158 6.479280 41 H 5.623023 5.705320 3.426524 5.378735 7.006458 42 H 4.968728 2.862449 3.710847 6.237994 5.567083 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419513 4.448301 4.798229 7.183152 6.978520 45 H 6.339615 6.865952 8.569701 6.883053 4.849198 46 H 4.546123 5.144378 6.109927 4.615861 3.708375 47 H 8.285436 8.716964 10.374169 8.627444 6.868297 48 H 7.026929 7.458903 8.474979 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438132 4.091319 6.838670 4.145960 4.710824 22 C 6.647817 7.242807 1.373359 8.010557 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880108 7.709288 1.467749 9.231652 9.085135 25 C 4.601326 4.081830 7.278775 5.196779 4.729739 26 C 9.105956 9.076189 2.508231 10.472754 10.449033 27 C 8.052231 7.459986 2.478453 9.349484 8.834829 28 C 10.292116 10.056602 3.777495 11.648712 11.439536 29 C 9.368420 8.618611 3.758438 10.645432 9.979152 30 C 10.413037 9.855470 4.267171 11.730559 11.230190 31 C 11.752578 11.064296 5.695749 13.053186 12.426113 32 H 2.755115 3.855747 4.315421 3.988777 4.828914 33 H 4.123287 4.468834 3.610869 5.446873 5.718829 34 H 2.909501 4.161987 4.710947 4.189730 5.156947 35 H 4.552295 3.809443 4.074758 5.574058 4.968745 36 H 3.364300 2.985232 5.339776 4.150912 3.836315 37 H 4.554215 4.615816 4.323920 5.523067 5.571897 38 H 3.982403 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346026 4.591588 7.107805 3.979069 5.090548 43 H 7.566528 8.278668 2.219612 8.921003 9.547903 44 H 5.482115 4.606832 7.994562 5.956900 5.141084 45 H 9.245347 9.484004 2.740934 10.617540 10.833427 46 H 7.273115 6.486974 2.665757 8.524223 7.850019 47 H 11.233641 11.093887 4.655401 12.600038 12.476175 48 H 9.695572 8.687905 4.628097 10.914055 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852717 0.000000 23 C 4.711845 8.834451 0.000000 24 C 7.857972 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229550 7.998869 0.000000 26 C 8.954582 3.030227 11.058679 1.403573 9.168614 27 C 7.979860 3.768086 9.669159 1.403586 7.765886 28 C 10.001102 4.411828 12.147705 2.425106 10.003228 29 C 9.135379 4.951215 10.891640 2.425923 8.729903 30 C 10.085468 5.212709 12.075197 2.799660 9.806389 31 C 11.320562 6.617611 13.334542 4.228264 10.891916 32 H 4.797417 4.233920 4.856196 5.688926 5.924339 33 H 3.247622 3.774728 6.101611 4.628448 3.889820 34 H 2.645932 4.495241 5.140693 5.978579 4.132534 35 H 6.304363 4.871094 5.720376 4.863589 6.451905 36 H 5.961835 5.803235 4.323591 6.375072 6.415176 37 H 6.875974 4.698008 5.949078 5.370850 7.496774 38 H 3.671566 5.579655 5.076560 5.535328 3.129966 39 H 4.555878 7.206180 3.375134 7.309500 4.105542 40 H 4.635709 8.529864 2.164046 9.964695 5.930750 41 H 5.521423 9.389659 2.146654 9.745889 5.205943 42 H 1.080771 6.920725 4.803122 8.245198 3.149571 43 H 7.583074 1.081193 9.807265 2.945891 8.443049 44 H 3.134987 8.478666 5.778031 8.577887 1.081206 45 H 9.134336 2.739034 11.322261 2.164496 9.572894 46 H 7.321305 4.028630 8.747732 2.148060 6.998050 47 H 10.884338 5.077076 13.148076 3.409862 10.945920 48 H 9.437169 5.892749 11.026527 3.411013 8.802651 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729735 4.906809 6.823027 6.145863 7.004511 34 H 7.021989 6.424205 8.241453 7.736914 8.559471 35 H 6.187002 4.660393 7.124839 5.840980 6.979131 36 H 7.660835 6.339977 8.715106 7.573939 8.679935 37 H 6.510583 5.574449 7.607185 6.818728 7.744312 38 H 6.873967 5.161490 7.720618 6.237212 7.446366 39 H 8.703652 6.880742 9.574874 7.945429 9.240757 40 H 11.149295 10.189571 12.374650 11.513554 12.544638 41 H 11.132856 9.363525 12.047621 10.425973 11.728987 42 H 9.277132 8.527604 10.405648 9.741121 10.619173 43 H 2.927947 4.311007 4.259809 5.312153 5.292816 44 H 9.750297 8.194533 10.476610 9.040006 10.153767 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319213 3.301866 0.000000 34 H 9.922315 2.578393 1.778530 0.000000 35 H 8.218449 3.061681 4.287980 4.726969 0.000000 36 H 9.954856 2.501472 4.742708 4.520644 1.775697 37 H 9.050268 2.484132 4.905700 4.855746 1.774315 38 H 8.611366 4.033208 2.565753 3.473827 3.486037 39 H 10.380496 4.308762 4.507651 4.621863 3.489763 40 H 13.894252 4.521067 6.126064 4.663048 6.454466 41 H 12.859133 5.806982 6.570256 6.160510 5.525858 42 H 11.902128 4.726159 3.641580 2.544433 6.711292 43 H 6.626894 5.172554 4.590389 5.260761 5.933800 44 H 11.144923 6.857482 4.779709 5.184143 7.047398 45 H 4.583157 6.842917 5.942491 7.045529 6.646688 46 H 4.597876 5.562339 4.407844 5.911583 3.817252 47 H 2.673530 8.957459 7.718451 9.087722 8.140897 48 H 2.673378 8.041148 6.631986 8.262835 6.066123 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131079 4.670168 2.395804 0.000000 40 H 4.963702 6.182551 6.006875 4.954179 0.000000 41 H 4.503576 6.272912 4.732645 2.501316 4.303076 42 H 6.195764 7.015659 4.496990 5.225825 4.232012 43 H 6.849301 5.675193 6.556655 8.260937 9.374996 44 H 7.091286 8.242615 3.648781 4.462429 6.722088 45 H 7.969820 6.712240 7.409268 9.222952 11.206610 46 H 5.513225 4.975132 4.239871 5.852976 9.414994 47 H 9.700040 8.515746 8.756414 10.637366 13.289677 48 H 7.821451 7.238483 6.321583 7.909401 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432555 7.585283 0.000000 44 H 5.411245 4.166686 9.274835 0.000000 45 H 11.589520 9.336338 2.281885 10.236933 0.000000 46 H 8.334108 7.931730 4.777183 7.398198 4.298749 47 H 13.104846 11.244293 4.716772 11.428450 2.459643 48 H 10.351434 10.132088 6.331951 8.992350 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865712 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055275773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512626425 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2445 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001140 -0.000001664 -0.000001455 2 9 0.000000649 -0.000001139 0.000000782 3 9 -0.000000762 0.000000859 0.000002587 4 8 -0.000000479 0.000000619 0.000000334 5 7 0.000000521 -0.000000924 0.000002591 6 7 0.000000588 0.000000151 -0.000001473 7 7 -0.000000151 0.000000157 0.000002591 8 7 0.000000732 -0.000000238 0.000003810 9 7 -0.000000766 0.000001217 -0.000003291 10 6 0.000000061 -0.000000135 0.000000691 11 6 -0.000000045 0.000000086 -0.000000698 12 6 0.000000596 -0.000000538 0.000001224 13 6 -0.000000332 0.000000296 0.000000787 14 6 -0.000000370 0.000000323 -0.000001356 15 6 0.000000460 -0.000000811 -0.000000623 16 6 0.000000210 -0.000000445 0.000001700 17 6 -0.000000810 0.000001066 0.000001459 18 6 0.000000042 -0.000000952 -0.000001733 19 6 0.000000310 -0.000000158 0.000002035 20 6 -0.000000946 0.000001335 0.000001938 21 6 0.000000642 -0.000000919 0.000002760 22 6 0.000001218 -0.000001529 -0.000001881 23 6 -0.000000457 0.000000823 0.000001814 24 6 0.000000360 -0.000000287 -0.000001962 25 6 -0.000000975 0.000000469 0.000003784 26 6 0.000000810 -0.000000782 -0.000002687 27 6 -0.000000402 0.000000687 -0.000002176 28 6 0.000000129 -0.000000511 -0.000002769 29 6 -0.000000621 0.000000890 -0.000002064 30 6 -0.000000183 0.000000583 -0.000002901 31 6 -0.000000743 0.000000692 -0.000002890 32 1 0.000000533 -0.000000685 -0.000000549 33 1 0.000000584 -0.000000743 0.000000922 34 1 0.000000853 -0.000001409 0.000001009 35 1 -0.000000682 0.000001097 -0.000001285 36 1 -0.000000557 0.000000849 -0.000000847 37 1 -0.000000241 0.000000378 -0.000001994 38 1 -0.000000588 0.000000859 0.000001315 39 1 -0.000001081 0.000001561 0.000001342 40 1 0.000000380 -0.000000650 0.000001945 41 1 -0.000001441 0.000001974 0.000002160 42 1 0.000001006 -0.000001386 0.000002947 43 1 0.000001449 -0.000002049 -0.000002238 44 1 -0.000000472 0.000000682 0.000004088 45 1 0.000000996 -0.000001435 -0.000002974 46 1 -0.000000592 0.000000901 -0.000001375 47 1 0.000000566 -0.000000772 -0.000003437 48 1 -0.000001136 0.000001607 -0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004088 RMS 0.000001423 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 0.000000093 Search for a local minimum. Step number 201 out of a maximum of 270 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 201 DE= 1.27D-11 DEPred=-1.20D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.01318233D-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: 0.31284 0.68716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 -0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.072598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634613 2.626968 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953966 -0.905607 -1.479312 4 8 0 -0.769887 0.274415 -1.204642 5 7 0 -2.137339 1.986085 0.763339 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854315 2.696415 -0.350227 8 7 0 -3.725087 3.486004 0.631370 9 7 0 8.612470 0.930585 -1.744881 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583192 0.304557 12 6 0 -1.380403 0.793584 1.067041 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802354 -2.536711 -0.889500 15 6 0 0.488937 -1.406941 0.914055 16 6 0 -3.934269 -0.801753 0.468436 17 6 0 -3.417886 -0.209610 -1.772298 18 6 0 2.655410 -0.964871 1.078217 19 6 0 -5.274557 -0.972007 0.160036 20 6 0 -4.752579 -0.369369 -2.133829 21 6 0 -3.259336 2.458868 1.324976 22 6 0 2.411235 -1.234815 2.402462 23 6 0 -5.660631 -0.748164 -1.155018 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835237 3.584358 -0.383863 26 6 0 5.139125 -0.645851 1.221780 27 6 0 3.981905 -0.108042 -0.832015 28 6 0 6.341861 -0.258896 0.652611 29 6 0 5.179293 0.280075 -1.412963 30 6 0 6.366928 0.207648 -0.670665 31 6 0 7.604541 0.605924 -1.262779 32 1 0 -1.531697 -2.009326 1.068488 33 1 0 -0.329674 1.063313 1.196389 34 1 0 -1.763206 0.383647 2.000260 35 1 0 -0.133374 -2.135625 -1.652290 36 1 0 -1.793944 -2.674867 -1.328521 37 1 0 -0.424957 -3.511922 -0.571095 38 1 0 -0.984559 1.224242 -1.279158 39 1 0 -2.686341 0.080427 -2.518310 40 1 0 -5.988808 -1.266202 0.920321 41 1 0 -5.089219 -0.205175 -3.151709 42 1 0 -3.685183 2.035972 2.223796 43 1 0 3.094479 -1.210523 3.240057 44 1 0 -2.900063 4.327745 -1.166282 45 1 0 5.136998 -1.019476 2.240739 46 1 0 3.056236 -0.054317 -1.394937 47 1 0 7.263712 -0.320162 1.221967 48 1 0 5.202745 0.640962 -2.436278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546390 4.266723 6.301646 0.000000 5 N 4.998374 3.466341 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058257 4.819707 7 N 5.870442 4.594911 6.344749 2.787847 1.350815 8 N 7.094319 4.641354 5.845245 4.734813 2.188177 9 N 9.345411 12.815764 15.676609 9.420777 11.088897 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593844 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112572 6.391456 2.828922 4.996973 15 C 1.749286 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883535 3.513151 5.730097 4.167512 1.340834 22 C 1.712618 6.012915 10.143152 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079523 6.601701 25 C 7.016885 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751399 27 C 4.966721 8.026106 10.984006 4.781700 6.661507 28 C 6.077430 9.993779 13.481186 7.369584 8.772060 29 C 6.285473 9.386907 12.191236 5.952829 7.821756 30 C 6.759673 10.293576 13.391768 7.157074 8.805780 31 C 8.184272 11.679869 14.638366 8.381189 10.045607 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242720 3.883171 7.410619 2.565365 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932773 2.532555 5.180698 36 H 4.822496 3.921078 5.457000 3.124468 5.120378 37 H 3.893420 4.634324 7.088420 3.854440 5.911095 38 H 5.145710 4.566169 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089599 5.748986 4.832827 2.128672 43 H 2.449532 6.823876 11.105705 6.074019 6.612439 44 H 7.958823 6.123915 6.627223 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959604 8.008251 46 H 4.892906 7.391555 10.046689 3.844931 5.982860 47 H 6.781244 10.861345 14.483855 8.413125 9.690659 48 H 7.109330 9.854701 12.292001 6.109306 8.119343 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705924 12.821547 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381868 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069396 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857700 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544848 18 C 1.375787 5.981897 7.792350 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145603 3.860762 20 C 6.782831 4.580415 4.854479 13.433752 3.839953 21 C 6.063978 2.199277 1.324018 12.357162 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752869 23 C 7.360570 5.196235 4.986552 14.383586 4.326882 24 C 2.448881 6.707898 8.676396 5.391770 5.483910 25 C 6.430241 1.323550 1.353589 11.829831 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492962 8.628812 4.832619 5.528861 28 C 4.870018 8.770225 10.740958 3.509771 7.875784 29 C 4.211877 7.512639 9.682214 3.509991 6.822327 30 C 5.063325 8.595666 10.690729 2.592111 7.896365 31 C 6.457771 9.729998 11.842430 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997228 2.717273 4.209217 9.414384 2.165401 34 H 4.020362 3.298785 3.917583 11.044450 2.202767 35 H 2.764023 5.292033 7.051115 9.268226 2.818814 36 H 4.039422 5.459979 6.747357 11.021166 2.763028 37 H 3.252520 6.374582 7.829927 10.138478 3.497047 38 H 3.751706 1.945939 4.034375 9.612809 1.929712 39 H 5.198542 3.498035 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271755 15.004217 4.724331 41 H 7.518579 5.170313 5.458695 13.820471 4.711520 42 H 6.401224 3.227051 2.154068 12.969370 3.907832 43 H 3.358744 7.255678 8.681538 7.738357 5.765998 44 H 7.142049 2.102564 2.149592 12.017234 4.873372 45 H 4.093717 8.330630 10.071046 5.636205 7.081814 46 H 2.451906 5.724635 7.913668 5.653692 4.736422 47 H 5.836861 9.731903 11.644287 3.490803 8.861387 48 H 4.845709 7.640588 9.859560 3.491151 7.146741 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560168 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582858 4.722097 27 C 5.200117 5.759661 6.970131 5.365712 4.115425 28 C 7.343974 7.804667 9.381880 7.655479 5.970183 29 C 6.561703 7.031623 8.235469 6.632375 5.500953 30 C 7.521939 7.961411 9.361826 7.679713 6.298334 31 C 8.895119 9.283991 10.655552 8.982838 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363116 7.152789 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865950 8.569701 6.883044 4.849195 46 H 4.546126 5.144321 6.109914 4.615892 3.708377 47 H 8.285434 8.716947 10.374166 8.627445 6.868296 48 H 7.026933 7.458845 8.474966 6.967879 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838648 4.145974 4.710841 22 C 6.647813 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081841 7.278762 5.196784 4.729749 26 C 9.105949 9.076191 2.508231 10.472748 10.449036 27 C 8.052219 7.459984 2.478453 9.349476 8.834830 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368406 8.618608 3.758438 10.645423 9.979153 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752566 11.064295 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909498 4.161985 4.710927 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985233 5.339778 4.150928 3.836322 37 H 4.554219 4.615818 4.323929 5.523073 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107780 3.979090 5.090569 43 H 7.566523 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141093 45 H 9.245342 9.484007 2.740933 10.617535 10.833430 46 H 7.273100 6.486970 2.665758 8.524213 7.850019 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695557 8.687901 4.628098 10.914045 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998840 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979800 3.768085 9.669156 1.403586 7.765828 28 C 10.001065 4.411828 12.147704 2.425106 10.003201 29 C 9.135311 4.951213 10.891637 2.425923 8.729836 30 C 10.085412 5.212707 12.075195 2.799659 9.806338 31 C 11.320500 6.617609 13.334540 4.228263 10.891857 32 H 4.797424 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628415 3.889822 34 H 2.645932 4.495235 5.140691 5.978551 4.132535 35 H 6.304372 4.871089 5.720393 4.863595 6.451913 36 H 5.961849 5.803233 4.323604 6.375079 6.415182 37 H 6.875981 4.698004 5.949084 5.370868 7.496779 38 H 3.671569 5.579668 5.076559 5.535320 3.129969 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635721 8.529856 2.164046 9.964687 5.930754 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920713 4.803144 8.245159 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778037 8.577861 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572897 46 H 7.321234 4.028628 8.747728 2.148060 6.997977 47 H 10.884308 5.077076 13.148076 3.409861 10.945901 48 H 9.437088 5.892747 11.026524 3.411013 8.802565 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729716 4.906751 6.822999 6.145803 7.004465 34 H 7.021970 6.424161 8.241428 7.736867 8.559433 35 H 6.186998 4.660415 7.124841 5.841003 6.979143 36 H 7.660834 6.339995 8.715109 7.573958 8.679947 37 H 6.510589 5.574487 7.607198 6.818768 7.744340 38 H 6.873968 5.161461 7.720613 6.237181 7.446347 39 H 8.703658 6.880742 9.574879 7.945429 9.240760 40 H 11.149288 10.189561 12.374642 11.513543 12.544628 41 H 11.132862 9.363531 12.047628 10.425980 11.728994 42 H 9.277102 8.527545 10.405607 9.741054 10.619115 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750284 8.194476 10.476584 9.039939 10.153717 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301868 0.000000 34 H 9.922274 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287973 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050299 2.484130 4.905696 4.855743 1.774315 38 H 8.611343 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663045 6.454482 41 H 12.859140 5.806977 6.570258 6.160509 5.525875 42 H 11.902064 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260758 5.933794 44 H 11.144864 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842914 5.942489 7.045523 6.646675 46 H 4.597876 5.562342 4.407772 5.911531 3.817288 47 H 2.673530 8.957458 7.718430 9.087702 8.140894 48 H 2.673378 8.041151 6.631916 8.262781 6.066155 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556671 8.260945 9.374987 44 H 7.091290 8.242619 3.648784 4.462440 6.722091 45 H 7.969811 6.712231 7.409278 9.222959 11.206603 46 H 5.513251 4.975184 4.239828 5.852974 9.414984 47 H 9.700039 8.515753 8.756414 10.637373 13.289669 48 H 7.821477 7.238534 6.321540 7.909400 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336323 2.281889 10.236939 0.000000 46 H 8.334113 7.931662 4.777180 7.398125 4.298749 47 H 13.104853 11.244258 4.716771 11.428434 2.459644 48 H 10.351440 10.132009 6.331947 8.992261 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057673466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515024648 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3132 608. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2225 2154. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001182 -0.000001688 -0.000001389 2 9 0.000000817 -0.000001171 0.000001056 3 9 -0.000000638 0.000000894 0.000002579 4 8 -0.000000528 0.000000744 0.000000541 5 7 0.000000236 -0.000000470 0.000002321 6 7 0.000000061 -0.000000194 -0.000001364 7 7 -0.000000118 0.000000236 0.000002581 8 7 0.000000226 -0.000000490 0.000004031 9 7 -0.000000789 0.000001138 -0.000003259 10 6 -0.000000045 0.000000008 0.000000595 11 6 0.000000154 -0.000000207 -0.000000602 12 6 0.000000529 -0.000000724 0.000001172 13 6 -0.000000202 0.000000267 0.000001103 14 6 -0.000000375 0.000000550 -0.000001232 15 6 0.000000462 -0.000000586 -0.000001087 16 6 0.000000148 -0.000000320 0.000001133 17 6 -0.000000756 0.000001105 0.000001476 18 6 0.000000503 -0.000000686 -0.000001867 19 6 0.000000110 -0.000000143 0.000001764 20 6 -0.000000982 0.000001321 0.000001938 21 6 0.000000629 -0.000000931 0.000003077 22 6 0.000001071 -0.000001558 -0.000001746 23 6 -0.000000494 0.000000682 0.000002171 24 6 0.000000258 -0.000000290 -0.000002144 25 6 -0.000000129 0.000000216 0.000003522 26 6 0.000000601 -0.000000766 -0.000002666 27 6 -0.000000359 0.000000554 -0.000001889 28 6 0.000000317 -0.000000360 -0.000003078 29 6 -0.000000548 0.000000898 -0.000002068 30 6 -0.000000272 0.000000466 -0.000002754 31 6 -0.000000647 0.000000814 -0.000002964 32 1 0.000000518 -0.000000703 -0.000000577 33 1 0.000000527 -0.000000776 0.000000861 34 1 0.000000913 -0.000001298 0.000001050 35 1 -0.000000729 0.000001038 -0.000001275 36 1 -0.000000564 0.000000825 -0.000000875 37 1 -0.000000231 0.000000354 -0.000002037 38 1 -0.000000571 0.000000815 0.000001252 39 1 -0.000001126 0.000001589 0.000001288 40 1 0.000000445 -0.000000638 0.000001906 41 1 -0.000001413 0.000001983 0.000002173 42 1 0.000001010 -0.000001436 0.000002947 43 1 0.000001506 -0.000002067 -0.000002124 44 1 -0.000000545 0.000000735 0.000004096 45 1 0.000001017 -0.000001418 -0.000002919 46 1 -0.000000624 0.000000886 -0.000001382 47 1 0.000000553 -0.000000756 -0.000003432 48 1 -0.000001108 0.000001558 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004096 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 202 out of a maximum of 270 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 202 DE= 2.73D-12 DEPred=-3.07D-11 R=-8.88D-02 Trust test=-8.88D-02 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.20841044D-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: 0.72601 0.27399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.481812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562399 -1.014994 1.752422 3 9 0 -6.953964 -0.905610 -1.479319 4 8 0 -0.769886 0.274422 -1.204637 5 7 0 -2.137345 1.986085 0.763345 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854320 2.696418 -0.350218 8 7 0 -3.725097 3.486000 0.631376 9 7 0 8.612475 0.930569 -1.744887 10 6 0 -1.497532 -0.216576 -0.102432 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380407 0.793585 1.067045 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802351 -2.536705 -0.889502 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934269 -0.801756 0.468433 17 6 0 -3.417885 -0.209606 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274556 -0.972012 0.160031 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259345 2.458863 1.324980 22 6 0 2.411235 -1.234808 2.402463 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835246 3.584358 -0.383855 26 6 0 5.139126 -0.645841 1.221782 27 6 0 3.981909 -0.108055 -0.832020 28 6 0 6.341863 -0.258890 0.652612 29 6 0 5.179298 0.280058 -1.412970 30 6 0 6.366931 0.207640 -0.670669 31 6 0 7.604545 0.605911 -1.262784 32 1 0 -1.531695 -2.009325 1.068487 33 1 0 -0.329678 1.063316 1.196396 34 1 0 -1.763210 0.383646 2.000264 35 1 0 -0.133373 -2.135617 -1.652291 36 1 0 -1.793941 -2.674862 -1.328523 37 1 0 -0.424952 -3.511916 -0.571099 38 1 0 -0.984560 1.224249 -1.279151 39 1 0 -2.686339 0.080435 -2.518309 40 1 0 -5.988808 -1.266210 0.920314 41 1 0 -5.089215 -0.205170 -3.151712 42 1 0 -3.685192 2.035964 2.223799 43 1 0 3.094479 -1.210515 3.240057 44 1 0 -2.900072 4.327747 -1.166272 45 1 0 5.136997 -1.019456 2.240745 46 1 0 3.056241 -0.054337 -1.394945 47 1 0 7.263712 -0.320149 1.221971 48 1 0 5.202752 0.640935 -2.436288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546386 4.266722 6.301646 0.000000 5 N 4.998369 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819712 7 N 5.870437 4.594911 6.344749 2.787847 1.350815 8 N 7.094315 4.641353 5.845241 4.734812 2.188177 9 N 9.345412 12.815769 15.676610 9.420780 11.088912 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593840 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112570 6.391454 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637179 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513150 5.730094 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040682 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079524 6.601709 25 C 7.016881 5.123131 6.190613 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751401 27 C 4.966722 8.026112 10.984007 4.781704 6.661523 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386913 12.191237 5.952834 7.821774 30 C 6.759673 10.293580 13.391769 7.157076 8.805792 31 C 8.184272 11.679874 14.638366 8.381192 10.045621 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400367 4.960453 6.932770 2.532555 5.180698 36 H 4.822498 3.921075 5.456998 3.124470 5.120377 37 H 3.893424 4.634322 7.088419 3.854440 5.911095 38 H 5.145705 4.566169 6.341148 0.976631 2.465989 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779747 3.089598 5.748983 4.832827 2.128672 43 H 2.449532 6.823878 11.105705 6.074016 6.612438 44 H 7.958818 6.123915 6.627221 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959602 8.008248 46 H 4.892907 7.391562 10.046690 3.844938 5.982882 47 H 6.781244 10.861348 14.483855 8.413124 9.690662 48 H 7.109330 9.854707 12.292002 6.109312 8.119366 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705939 12.821566 0.000000 10 C 3.190636 2.945205 4.382875 10.306593 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381879 1.549781 13 C 4.631071 3.311403 4.125340 11.732350 1.531776 14 C 3.005328 5.364983 6.865019 10.069391 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295946 12.857703 2.570216 17 C 5.440478 3.593330 4.419222 12.084300 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041404 4.743085 14.145606 3.860762 20 C 6.782831 4.580414 4.854475 13.433752 3.839953 21 C 6.063983 2.199277 1.324018 12.357179 3.507059 22 C 2.314894 6.420806 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986548 14.383587 4.326882 24 C 2.448881 6.707905 8.676405 5.391770 5.483913 25 C 6.430245 1.323550 1.353589 11.829848 4.039279 26 C 3.734634 7.908866 9.797711 4.832220 6.781080 27 C 2.827770 6.492979 8.628830 4.832619 5.528866 28 C 4.870018 8.770230 10.740965 3.509771 7.875785 29 C 4.211876 7.512658 9.682235 3.509991 6.822333 30 C 5.063325 8.595678 10.690744 2.592111 7.896369 31 C 6.457771 9.730012 11.842447 1.163507 9.212531 32 H 3.327925 4.925528 5.933015 10.929878 2.141533 33 H 2.997235 2.717272 4.209218 9.414397 2.165401 34 H 4.020367 3.298785 3.917583 11.044461 2.202767 35 H 2.764022 5.292034 7.051113 9.268221 2.818814 36 H 4.039420 5.459980 6.747354 11.021161 2.763028 37 H 3.252516 6.374582 7.829925 10.138469 3.497047 38 H 3.751708 1.945940 4.034374 9.612816 1.929712 39 H 5.198542 3.498034 4.753673 11.357117 2.708862 40 H 7.576368 5.866061 5.271752 15.004220 4.724331 41 H 7.518579 5.170312 5.458690 13.820469 4.711520 42 H 6.401229 3.227051 2.154068 12.969387 3.907831 43 H 3.358744 7.255675 8.681538 7.738358 5.765997 44 H 7.142053 2.102564 2.149592 12.017252 4.873371 45 H 4.093718 8.330626 10.071044 5.636205 7.081813 46 H 2.451904 5.724659 7.913691 5.653692 4.736430 47 H 5.836861 9.731905 11.644291 3.490803 8.861387 48 H 4.845708 7.640612 9.859586 3.491151 7.146748 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740003 4.792660 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074035 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525303 6.981926 5.317979 3.577938 25 C 5.570148 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678338 8.287732 6.582859 4.722098 27 C 5.200116 5.759674 6.970134 5.365705 4.115425 28 C 7.343974 7.804672 9.381881 7.655478 5.970184 29 C 6.561702 7.031637 8.235472 6.632368 5.500952 30 C 7.521938 7.961421 9.361828 7.679709 6.298334 31 C 8.895119 9.284002 10.655555 8.982833 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744757 3.881856 2.131042 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710861 6.238006 5.567078 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339613 6.865948 8.569700 6.883048 4.849196 46 H 4.546125 5.144338 6.109918 4.615882 3.708377 47 H 8.285435 8.716949 10.374166 8.627446 6.868296 48 H 7.026931 7.458862 8.474970 6.967869 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091331 6.838653 4.145972 4.710838 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601331 4.081838 7.278766 5.196783 4.729747 26 C 9.105951 9.076191 2.508231 10.472749 10.449036 27 C 8.052222 7.459986 2.478453 9.349478 8.834831 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368410 8.618610 3.758438 10.645426 9.979154 30 C 10.413028 9.855470 4.267171 11.730553 11.230192 31 C 11.752569 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909498 4.161985 4.710932 4.189728 5.156945 35 H 4.552304 3.809454 4.074758 5.574070 4.968759 36 H 3.364310 2.985234 5.339777 4.150924 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591604 7.107785 3.979087 5.090566 43 H 7.566525 8.278672 2.219612 8.920998 9.547905 44 H 5.482119 4.606839 7.994555 5.956903 5.141090 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273105 6.486972 2.665757 8.524217 7.850021 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695562 8.687904 4.628098 10.914048 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834450 0.000000 24 C 7.857944 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229556 7.998848 0.000000 26 C 8.954560 3.030227 11.058678 1.403573 9.168601 27 C 7.979817 3.768086 9.669158 1.403586 7.765846 28 C 10.001073 4.411828 12.147705 2.425106 10.003206 29 C 9.135330 4.951214 10.891639 2.425923 8.729856 30 C 10.085426 5.212708 12.075196 2.799659 9.806352 31 C 11.320515 6.617609 13.334541 4.228263 10.891873 32 H 4.797422 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628423 3.889822 34 H 2.645932 4.495236 5.140691 5.978558 4.132535 35 H 6.304371 4.871090 5.720390 4.863593 6.451912 36 H 5.961847 5.803233 4.323602 6.375077 6.415181 37 H 6.875980 4.698005 5.949083 5.370864 7.496778 38 H 3.671569 5.579665 5.076559 5.535322 3.129969 39 H 4.555889 7.206186 3.375134 7.309503 4.105550 40 H 4.635719 8.529858 2.164046 9.964689 5.930753 41 H 5.521437 9.389663 2.146654 9.745894 5.205952 42 H 1.080770 6.920715 4.803141 8.245167 3.149570 43 H 7.583069 1.081193 9.807263 2.945891 8.443055 44 H 3.134987 8.478671 5.778035 8.577868 1.081206 45 H 9.134325 2.739034 11.322260 2.164496 9.572893 46 H 7.321256 4.028629 8.747730 2.148060 6.998001 47 H 10.884312 5.077076 13.148076 3.409861 10.945903 48 H 9.437112 5.892748 11.026526 3.411013 8.802592 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386172 33 H 5.729719 4.906768 6.823005 6.145820 7.004476 34 H 7.021974 6.424173 8.241433 7.736880 8.559442 35 H 6.187000 4.660408 7.124841 5.840996 6.979139 36 H 7.660835 6.339989 8.715109 7.573952 8.679944 37 H 6.510589 5.574476 7.607196 6.818756 7.744333 38 H 6.873967 5.161470 7.720614 6.237191 7.446352 39 H 8.703657 6.880743 9.574878 7.945430 9.240760 40 H 11.149289 10.189564 12.374644 11.513547 12.544630 41 H 11.132861 9.363530 12.047627 10.425979 11.728993 42 H 9.277107 8.527561 10.405615 9.741072 10.619129 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750286 8.194494 10.476590 9.039960 10.153731 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319176 3.301867 0.000000 34 H 9.922284 2.578394 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050291 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489772 40 H 13.894244 4.521065 6.126064 4.663046 6.454478 41 H 12.859139 5.806978 6.570258 6.160509 5.525872 42 H 11.902079 4.726167 3.641576 2.544433 6.711303 43 H 6.626891 5.172553 4.590394 5.260759 5.933795 44 H 11.144880 6.857483 4.779711 5.184143 7.047405 45 H 4.583157 6.842915 5.942487 7.045522 6.646680 46 H 4.597876 5.562341 4.407794 5.911547 3.817276 47 H 2.673530 8.957459 7.718433 9.087706 8.140895 48 H 2.673378 8.041150 6.631936 8.262797 6.066145 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963716 6.182556 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195781 7.015667 4.496994 5.225838 4.232029 43 H 6.849299 5.675188 6.556667 8.260943 9.374989 44 H 7.091289 8.242619 3.648784 4.462437 6.722090 45 H 7.969815 6.712236 7.409274 9.222957 11.206604 46 H 5.513242 4.975167 4.239842 5.852976 9.414987 47 H 9.700040 8.515753 8.756413 10.637372 13.289670 48 H 7.821468 7.238519 6.321554 7.909401 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585272 0.000000 44 H 5.411252 4.166685 9.274844 0.000000 45 H 11.589524 9.336322 2.281887 10.236934 0.000000 46 H 8.334113 7.931683 4.777181 7.398149 4.298749 47 H 13.104852 11.244263 4.716771 11.428436 2.459644 48 H 10.351440 10.132032 6.331949 8.992290 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056462043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513813164 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2910 1149. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001175 -0.000001693 -0.000001400 2 9 0.000000797 -0.000001163 0.000001014 3 9 -0.000000659 0.000000894 0.000002581 4 8 -0.000000542 0.000000736 0.000000509 5 7 0.000000284 -0.000000511 0.000002301 6 7 0.000000126 -0.000000164 -0.000001348 7 7 -0.000000154 0.000000198 0.000002587 8 7 0.000000265 -0.000000412 0.000003986 9 7 -0.000000827 0.000001140 -0.000003239 10 6 -0.000000016 0.000000010 0.000000611 11 6 0.000000146 -0.000000186 -0.000000596 12 6 0.000000519 -0.000000691 0.000001169 13 6 -0.000000196 0.000000269 0.000001061 14 6 -0.000000372 0.000000538 -0.000001239 15 6 0.000000443 -0.000000606 -0.000001061 16 6 0.000000196 -0.000000331 0.000001255 17 6 -0.000000776 0.000001100 0.000001451 18 6 0.000000477 -0.000000691 -0.000001839 19 6 0.000000097 -0.000000145 0.000001794 20 6 -0.000000963 0.000001324 0.000001933 21 6 0.000000650 -0.000000935 0.000003053 22 6 0.000001104 -0.000001555 -0.000001806 23 6 -0.000000488 0.000000699 0.000002101 24 6 0.000000270 -0.000000297 -0.000002115 25 6 -0.000000188 0.000000215 0.000003569 26 6 0.000000555 -0.000000779 -0.000002694 27 6 -0.000000392 0.000000544 -0.000001846 28 6 0.000000279 -0.000000437 -0.000002901 29 6 -0.000000698 0.000000917 -0.000002147 30 6 -0.000000348 0.000000448 -0.000002707 31 6 -0.000000385 0.000000887 -0.000003092 32 1 0.000000514 -0.000000705 -0.000000570 33 1 0.000000530 -0.000000782 0.000000864 34 1 0.000000907 -0.000001310 0.000001052 35 1 -0.000000723 0.000001045 -0.000001278 36 1 -0.000000569 0.000000827 -0.000000875 37 1 -0.000000231 0.000000353 -0.000002032 38 1 -0.000000569 0.000000807 0.000001260 39 1 -0.000001122 0.000001581 0.000001294 40 1 0.000000434 -0.000000636 0.000001917 41 1 -0.000001412 0.000001976 0.000002184 42 1 0.000000995 -0.000001440 0.000002980 43 1 0.000001495 -0.000002069 -0.000002142 44 1 -0.000000541 0.000000727 0.000004097 45 1 0.000001025 -0.000001428 -0.000002949 46 1 -0.000000608 0.000000900 -0.000001381 47 1 0.000000587 -0.000000760 -0.000003446 48 1 -0.000001089 0.000001589 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004097 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000017 Search for a local minimum. Step number 203 out of a maximum of 270 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 203 DE= 4.55D-12 DEPred=-3.48D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.71580073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.06780 D12 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D13 1.94645 0.00000 0.00000 0.00001 0.00001 1.94646 D14 -2.25698 0.00000 0.00000 0.00001 0.00001 -2.25697 D15 -0.18900 0.00000 0.00000 0.00001 0.00001 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00000 -0.00000 -2.99360 D19 0.15651 -0.00000 0.00000 -0.00000 -0.00000 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93555 0.00000 0.00000 0.00000 0.00000 -0.93555 D31 1.22204 0.00000 0.00000 0.00000 0.00000 1.22204 D32 -3.01103 0.00000 0.00000 0.00000 0.00000 -3.01103 D33 -3.00615 0.00000 0.00000 0.00000 0.00000 -3.00615 D34 -0.84856 0.00000 0.00000 0.00000 0.00000 -0.84855 D35 1.20156 0.00000 0.00000 0.00000 0.00000 1.20156 D36 1.16988 -0.00000 0.00000 0.00000 0.00000 1.16989 D37 -2.95571 -0.00000 0.00000 0.00000 0.00000 -2.95571 D38 -0.90559 -0.00000 0.00000 0.00000 0.00000 -0.90559 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 -0.00000 -0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98268 -0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D62 -1.02941 0.00000 0.00000 0.00000 0.00000 -1.02941 D63 1.87956 0.00000 0.00000 0.00001 0.00001 1.87958 D64 -1.25060 0.00000 0.00000 0.00001 0.00001 -1.25059 D65 -2.23747 0.00000 0.00000 0.00001 0.00001 -2.23746 D66 0.91554 0.00000 0.00000 0.00001 0.00001 0.91555 D67 -0.15484 0.00000 0.00000 0.00001 0.00001 -0.15483 D68 2.99817 0.00000 0.00000 0.00001 0.00001 2.99818 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 0.00000 0.00000 0.00001 0.00001 -2.96709 D90 0.17657 0.00000 0.00000 0.00001 0.00001 0.17658 D91 0.18919 0.00000 0.00000 0.00001 0.00001 0.18920 D92 -2.95033 0.00000 0.00000 0.00001 0.00001 -2.95031 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 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=-2.049693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634622 2.626967 2 9 0 -3.562397 -1.014984 1.752427 3 9 0 -6.953970 -0.905604 -1.479306 4 8 0 -0.769888 0.274408 -1.204648 5 7 0 -2.137333 1.986085 0.763333 6 7 0 1.555953 -1.069001 0.257763 7 7 0 -1.854311 2.696411 -0.350236 8 7 0 -3.725076 3.486011 0.631368 9 7 0 8.612466 0.930600 -1.744875 10 6 0 -1.497532 -0.216583 -0.102437 11 6 0 -0.873336 -1.583195 0.304557 12 6 0 -1.380399 0.793583 1.067035 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802356 -2.536716 -0.889498 15 6 0 0.488936 -1.406945 0.914055 16 6 0 -3.934270 -0.801751 0.468438 17 6 0 -3.417889 -0.209615 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972003 0.160040 20 6 0 -4.752582 -0.369371 -2.133827 21 6 0 -3.259326 2.458873 1.324973 22 6 0 2.411234 -1.234823 2.402461 23 6 0 -5.660633 -0.748163 -1.155014 24 6 0 3.942450 -0.572230 0.492005 25 6 0 -2.835231 3.584358 -0.383870 26 6 0 5.139124 -0.645858 1.221778 27 6 0 3.981901 -0.108031 -0.832010 28 6 0 6.341860 -0.258900 0.652611 29 6 0 5.179289 0.280090 -1.412957 30 6 0 6.366924 0.207655 -0.670661 31 6 0 7.604538 0.605935 -1.262774 32 1 0 -1.531699 -2.009327 1.068488 33 1 0 -0.329669 1.063311 1.196383 34 1 0 -1.763202 0.383648 2.000256 35 1 0 -0.133374 -2.135634 -1.652288 36 1 0 -1.793945 -2.674872 -1.328520 37 1 0 -0.424961 -3.511928 -0.571091 38 1 0 -0.984558 1.224235 -1.279165 39 1 0 -2.686343 0.080419 -2.518312 40 1 0 -5.988809 -1.266195 0.920327 41 1 0 -5.089223 -0.205180 -3.151707 42 1 0 -3.685171 2.035982 2.223797 43 1 0 3.094479 -1.210532 3.240056 44 1 0 -2.900057 4.327744 -1.166290 45 1 0 5.136998 -1.019493 2.240734 46 1 0 3.056231 -0.054300 -1.394931 47 1 0 7.263712 -0.320172 1.221965 48 1 0 5.202740 0.640986 -2.436269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546395 4.266723 6.301645 0.000000 5 N 4.998378 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058256 4.819701 7 N 5.870448 4.594910 6.344748 2.787848 1.350815 8 N 7.094323 4.641357 5.845253 4.734816 2.188177 9 N 9.345411 12.815760 15.676609 9.420775 11.088884 10 C 3.816028 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373022 2.395640 3.814174 12 C 3.593849 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952697 4.112574 6.391460 2.828921 4.996974 15 C 1.749285 4.155695 7.834306 2.983368 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637171 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558644 21 C 5.883538 3.513154 5.730103 4.167514 1.340834 22 C 1.712618 6.012915 10.143153 5.040689 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622823 11.078320 5.079523 6.601694 25 C 7.016891 5.123132 6.190618 3.986864 2.087489 26 C 4.703081 8.725498 12.393798 6.453747 7.751396 27 C 4.966721 8.026102 10.984006 4.781696 6.661492 28 C 6.077430 9.993776 13.481186 7.369585 8.772054 29 C 6.285473 9.386903 12.191236 5.952825 7.821740 30 C 6.759673 10.293572 13.391769 7.157072 8.805768 31 C 8.184271 11.679865 14.638366 8.381187 10.045595 32 H 2.797563 2.362250 6.091837 3.311034 4.052558 33 H 3.242726 3.883171 7.410620 2.565367 2.075257 34 H 3.292184 2.292312 6.380720 3.357084 2.058581 35 H 4.400362 4.960457 6.932778 2.532554 5.180699 36 H 4.822494 3.921082 5.457004 3.124466 5.120379 37 H 3.893415 4.634325 7.088422 3.854440 5.911095 38 H 5.145715 4.566170 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346443 5.199761 2.600923 4.762111 5.370552 42 H 5.779753 3.089604 5.748995 4.832830 2.128672 43 H 2.449533 6.823876 11.105705 6.074024 6.612442 44 H 7.958829 6.123916 6.627225 4.579151 3.128667 45 H 4.435731 8.713090 12.650817 6.959607 8.008253 46 H 4.892906 7.391550 10.046689 3.844924 5.982841 47 H 6.781244 10.861344 14.483855 8.413127 9.690656 48 H 7.109329 9.854695 12.292001 6.109300 8.119323 6 7 8 9 10 6 N 0.000000 7 N 5.116434 0.000000 8 N 6.984052 2.255388 0.000000 9 N 7.602850 10.705911 12.821528 0.000000 10 C 3.190632 2.945205 4.382879 10.306584 0.000000 11 C 2.483552 4.439155 5.825468 10.024957 1.556565 12 C 3.570197 2.419505 3.596732 10.381858 1.549781 13 C 4.631069 3.311403 4.125348 11.732345 1.531777 14 C 3.005332 5.364983 6.865025 10.069400 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500759 4.151336 4.295953 12.857697 2.570216 17 C 5.440478 3.593330 4.419233 12.084298 2.544849 18 C 1.375787 5.981895 7.792345 6.859242 4.381872 19 C 6.831899 5.041402 4.743094 14.145601 3.860762 20 C 6.782831 4.580414 4.854487 13.433752 3.839953 21 C 6.063971 2.199276 1.324018 12.357145 3.507063 22 C 2.314894 6.420811 7.942125 7.768187 4.752871 23 C 7.360570 5.196234 4.986559 14.383586 4.326882 24 C 2.448881 6.707893 8.676387 5.391769 5.483908 25 C 6.430236 1.323550 1.353589 11.829815 4.039282 26 C 3.734634 7.908864 9.797702 4.832220 6.781078 27 C 2.827772 6.492948 8.628795 4.832619 5.528856 28 C 4.870018 8.770222 10.740950 3.509772 7.875783 29 C 4.211878 7.512624 9.682195 3.509991 6.822322 30 C 5.063325 8.595656 10.690714 2.592111 7.896362 31 C 6.457772 9.729986 11.842413 1.163507 9.212523 32 H 3.327925 4.925528 5.933019 10.929879 2.141533 33 H 2.997221 2.717274 4.209216 9.414372 2.165401 34 H 4.020356 3.298785 3.917583 11.044440 2.202766 35 H 2.764024 5.292034 7.051120 9.268230 2.818815 36 H 4.039423 5.459978 6.747362 11.021169 2.763028 37 H 3.252524 6.374582 7.829930 10.138486 3.497047 38 H 3.751703 1.945940 4.034377 9.612803 1.929712 39 H 5.198542 3.498035 4.753683 11.357117 2.708862 40 H 7.576366 5.866059 5.271760 15.004214 4.724331 41 H 7.518580 5.170312 5.458703 13.820472 4.711520 42 H 6.401218 3.227051 2.154068 12.969352 3.907836 43 H 3.358744 7.255682 8.681538 7.738356 5.766000 44 H 7.142045 2.102564 2.149592 12.017218 4.873373 45 H 4.093716 8.330635 10.071047 5.636206 7.081815 46 H 2.451907 5.724616 7.913647 5.653692 4.736416 47 H 5.836860 9.731903 11.644281 3.490803 8.861386 48 H 4.845710 7.640567 9.859536 3.491151 7.146735 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635875 1.395881 3.610505 4.890130 18 C 3.665093 4.402277 5.860726 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852881 5.828857 20 C 4.740004 4.792661 2.440234 4.674401 6.151394 21 C 4.803386 2.523904 3.401649 5.991369 5.400266 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924325 5.525290 6.981923 5.317983 3.577938 25 C 5.570150 3.465557 4.006145 6.469605 6.135780 26 C 6.153826 6.678332 8.287731 6.582858 4.722097 27 C 5.200118 5.759648 6.970128 5.365718 4.115426 28 C 7.343974 7.804662 9.381879 7.655480 5.970183 29 C 6.561704 7.031611 8.235466 6.632381 5.500953 30 C 7.521939 7.961402 9.361824 7.679716 6.298334 31 C 8.895120 9.283982 10.655550 8.982842 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219293 3.075416 35 H 2.163787 4.186896 3.522903 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728875 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623024 5.705321 3.426524 5.378744 7.006462 42 H 4.968737 2.862451 3.710869 6.238013 5.567076 43 H 4.949706 5.363118 7.152791 5.830721 3.498245 44 H 6.419517 4.448303 4.798237 7.183159 6.978522 45 H 6.339610 6.865951 8.569701 6.883040 4.849194 46 H 4.546128 5.144305 6.109910 4.615902 3.708378 47 H 8.285434 8.716944 10.374166 8.627444 6.868295 48 H 7.026934 7.458830 8.474962 6.967888 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438150 4.091340 6.838642 4.145979 4.710847 22 C 6.647813 7.242813 1.373360 8.010551 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709290 1.467750 9.231644 9.085138 25 C 4.601333 4.081844 7.278759 5.196786 4.729753 26 C 9.105949 9.076192 2.508231 10.472747 10.449037 27 C 8.052216 7.459983 2.478453 9.349473 8.834830 28 C 10.292106 10.056605 3.777494 11.648704 11.439540 29 C 9.368403 8.618608 3.758438 10.645420 9.979154 30 C 10.413023 9.855470 4.267171 11.730549 11.230193 31 C 11.752563 11.064295 5.695749 13.053176 12.426116 32 H 2.755113 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468837 3.610844 5.446873 5.718831 34 H 2.909497 4.161984 4.710923 4.189726 5.156944 35 H 4.552310 3.809460 4.074757 5.574077 4.968766 36 H 3.364317 2.985234 5.339778 4.150932 3.836324 37 H 4.554221 4.615819 4.323931 5.523075 5.571903 38 H 3.982403 2.867090 4.857861 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857128 3.404414 1.084604 42 H 3.346052 4.591614 7.107773 3.979098 5.090577 43 H 7.566523 8.278675 2.219612 8.920996 9.547907 44 H 5.482121 4.606845 7.994549 5.956906 5.141096 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273096 6.486968 2.665758 8.524211 7.850019 47 H 11.233633 11.093891 4.655401 12.600031 12.476180 48 H 9.695553 8.687900 4.628098 10.914042 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711867 8.834450 0.000000 24 C 7.857926 2.536434 9.744887 0.000000 25 C 2.089669 7.649414 5.229560 7.998834 0.000000 26 C 8.954551 3.030227 11.058678 1.403573 9.168597 27 C 7.979784 3.768085 9.669156 1.403586 7.765813 28 C 10.001057 4.411828 12.147705 2.425106 10.003195 29 C 9.135293 4.951213 10.891637 2.425923 8.729819 30 C 10.085397 5.212707 12.075195 2.799659 9.806326 31 C 11.320484 6.617608 13.334540 4.228263 10.891843 32 H 4.797426 4.233918 4.856191 5.688927 5.924344 33 H 3.247617 3.774731 6.101612 4.628407 3.889822 34 H 2.645931 4.495235 5.140690 5.978544 4.132535 35 H 6.304376 4.871087 5.720397 4.863596 6.451916 36 H 5.961854 5.803232 4.323608 6.375080 6.415185 37 H 6.875984 4.698002 5.949086 5.370873 7.496781 38 H 3.671571 5.579672 5.076558 5.535318 3.129972 39 H 4.555897 7.206189 3.375134 7.309505 4.105557 40 H 4.635725 8.529855 2.164046 9.964685 5.930755 41 H 5.521446 9.389665 2.146654 9.745896 5.205958 42 H 1.080770 6.920711 4.803152 8.245149 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443060 44 H 3.134987 8.478676 5.778039 8.577855 1.081206 45 H 9.134326 2.739035 11.322260 2.164496 9.572900 46 H 7.321214 4.028628 8.747727 2.148060 6.997957 47 H 10.884302 5.077076 13.148076 3.409861 10.945899 48 H 9.437066 5.892747 11.026523 3.411013 8.802542 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134053 8.076502 7.512413 8.386173 33 H 5.729713 4.906736 6.822993 6.145788 7.004454 34 H 7.021967 6.424149 8.241423 7.736855 8.559423 35 H 6.186997 4.660421 7.124840 5.841009 6.979146 36 H 7.660833 6.340000 8.715109 7.573964 8.679950 37 H 6.510589 5.574498 7.607201 6.818779 7.744347 38 H 6.873969 5.161453 7.720612 6.237173 7.446342 39 H 8.703660 6.880742 9.574881 7.945429 9.240761 40 H 11.149286 10.189558 12.374640 11.513541 12.544625 41 H 11.132864 9.363532 12.047630 10.425981 11.728996 42 H 9.277095 8.527529 10.405597 9.741036 10.619100 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750283 8.194461 10.476580 9.039921 10.153705 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319152 3.301868 0.000000 34 H 9.922264 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287972 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520646 1.775697 37 H 9.050307 2.484129 4.905695 4.855742 1.774315 38 H 8.611337 4.033207 2.565757 3.473827 3.486037 39 H 10.380499 4.308755 4.507654 4.621860 3.489776 40 H 13.894239 4.521065 6.126064 4.663045 6.454486 41 H 12.859142 5.806976 6.570259 6.160508 5.525880 42 H 11.902047 4.726172 3.641574 2.544433 6.711309 43 H 6.626889 5.172553 4.590398 5.260759 5.933791 44 H 11.144850 6.857485 4.779711 5.184143 7.047409 45 H 4.583158 6.842912 5.942491 7.045523 6.646670 46 H 4.597876 5.562344 4.407752 5.911517 3.817299 47 H 2.673531 8.957458 7.718427 9.087699 8.140892 48 H 2.673378 8.041153 6.631897 8.262767 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131071 4.670168 2.395803 0.000000 40 H 4.963724 6.182560 6.006874 4.954178 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303077 42 H 6.195791 7.015673 4.496997 5.225847 4.232039 43 H 6.849297 5.675184 6.556675 8.260948 9.374986 44 H 7.091292 8.242621 3.648786 4.462444 6.722091 45 H 7.969807 6.712226 7.409282 9.222960 11.206602 46 H 5.513259 4.975199 4.239815 5.852973 9.414981 47 H 9.700038 8.515753 8.756415 10.637375 13.289667 48 H 7.821484 7.238549 6.321528 7.909399 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990844 0.000000 43 H 10.432562 7.585268 0.000000 44 H 5.411259 4.166685 9.274850 0.000000 45 H 11.589527 9.336320 2.281890 10.236943 0.000000 46 H 8.334114 7.931643 4.777179 7.398104 4.298749 47 H 13.104855 11.244250 4.716771 11.428433 2.459644 48 H 10.351442 10.131988 6.331946 8.992238 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056963021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514314433 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001267 -0.000001696 -0.000001310 2 9 0.000000857 -0.000001154 0.000000993 3 9 -0.000000627 0.000000902 0.000002578 4 8 -0.000000554 0.000000835 0.000000642 5 7 0.000000384 -0.000000441 0.000002108 6 7 0.000000074 -0.000000256 -0.000001350 7 7 -0.000000180 0.000000198 0.000002631 8 7 0.000000136 -0.000000484 0.000003887 9 7 -0.000000703 0.000001155 -0.000003282 10 6 -0.000000075 0.000000132 0.000000483 11 6 0.000000201 -0.000000309 -0.000000560 12 6 0.000000405 -0.000000741 0.000001114 13 6 -0.000000167 0.000000261 0.000001227 14 6 -0.000000384 0.000000610 -0.000001203 15 6 0.000000385 -0.000000545 -0.000001227 16 6 0.000000303 -0.000000313 0.000001241 17 6 -0.000000803 0.000001116 0.000001403 18 6 0.000000649 -0.000000627 -0.000001694 19 6 0.000000014 -0.000000153 0.000001735 20 6 -0.000000914 0.000001331 0.000001916 21 6 0.000000568 -0.000000805 0.000003148 22 6 0.000001070 -0.000001518 -0.000001926 23 6 -0.000000554 0.000000662 0.000002129 24 6 0.000000157 -0.000000337 -0.000002144 25 6 0.000000025 0.000000139 0.000003614 26 6 0.000000516 -0.000000751 -0.000002721 27 6 -0.000000331 0.000000497 -0.000001729 28 6 0.000000372 -0.000000318 -0.000003179 29 6 -0.000000525 0.000000927 -0.000002118 30 6 -0.000000225 0.000000423 -0.000002668 31 6 -0.000000788 0.000000797 -0.000002924 32 1 0.000000474 -0.000000717 -0.000000571 33 1 0.000000549 -0.000000800 0.000000831 34 1 0.000000925 -0.000001286 0.000001113 35 1 -0.000000729 0.000001033 -0.000001286 36 1 -0.000000589 0.000000819 -0.000000892 37 1 -0.000000219 0.000000334 -0.000002039 38 1 -0.000000568 0.000000757 0.000001245 39 1 -0.000001147 0.000001596 0.000001275 40 1 0.000000437 -0.000000640 0.000001912 41 1 -0.000001397 0.000001976 0.000002218 42 1 0.000000984 -0.000001519 0.000003045 43 1 0.000001453 -0.000002081 -0.000002139 44 1 -0.000000555 0.000000711 0.000004130 45 1 0.000001027 -0.000001402 -0.000002929 46 1 -0.000000640 0.000000884 -0.000001393 47 1 0.000000524 -0.000000743 -0.000003464 48 1 -0.000001085 0.000001542 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004130 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 204 out of a maximum of 270 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 204 DE= -1.86D-11 DEPred=-2.05D-12 R= 9.10D+00 Trust test= 9.10D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.22851281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005830 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 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-0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 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D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.322340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634558 2.626976 2 9 0 -3.562407 -1.015018 1.752410 3 9 0 -6.953947 -0.905629 -1.479358 4 8 0 -0.769883 0.274459 -1.204610 5 7 0 -2.137376 1.986086 0.763377 6 7 0 1.555965 -1.068991 0.257762 7 7 0 -1.854343 2.696437 -0.350173 8 7 0 -3.725155 3.485971 0.631395 9 7 0 8.612499 0.930488 -1.744921 10 6 0 -1.497535 -0.216559 -0.102418 11 6 0 -0.873327 -1.583172 0.304560 12 6 0 -1.380428 0.793591 1.067072 13 6 0 -2.971688 -0.418602 -0.466269 14 6 0 -0.802340 -2.536676 -0.889508 15 6 0 0.488944 -1.406916 0.914057 16 6 0 -3.934270 -0.801768 0.468420 17 6 0 -3.417873 -0.209584 -1.772299 18 6 0 2.655420 -0.964850 1.078217 19 6 0 -5.274553 -0.972034 0.160005 20 6 0 -4.752560 -0.369353 -2.133845 21 6 0 -3.259396 2.458836 1.324997 22 6 0 2.411239 -1.234768 2.402466 23 6 0 -5.660617 -0.748176 -1.155048 24 6 0 3.942465 -0.572231 0.491998 25 6 0 -2.835284 3.584359 -0.383817 26 6 0 5.139131 -0.645803 1.221789 27 6 0 3.981929 -0.108112 -0.832045 28 6 0 6.341871 -0.258873 0.652612 29 6 0 5.179321 0.279980 -1.413002 30 6 0 6.366948 0.207599 -0.670689 31 6 0 7.604566 0.605849 -1.262812 32 1 0 -1.531686 -2.009318 1.068486 33 1 0 -0.329703 1.063331 1.196432 34 1 0 -1.763233 0.383639 2.000285 35 1 0 -0.133369 -2.135575 -1.652297 36 1 0 -1.793930 -2.674840 -1.328526 37 1 0 -0.424930 -3.511886 -0.571116 38 1 0 -0.984563 1.224285 -1.279115 39 1 0 -2.686325 0.080474 -2.518301 40 1 0 -5.988807 -1.266250 0.920279 41 1 0 -5.089193 -0.205147 -3.151725 42 1 0 -3.685252 2.035917 2.223803 43 1 0 3.094481 -1.210467 3.240063 44 1 0 -2.900110 4.327756 -1.166227 45 1 0 5.136997 -1.019371 2.240770 46 1 0 3.056265 -0.054422 -1.394979 47 1 0 7.263716 -0.320102 1.221981 48 1 0 5.202780 0.640813 -2.436336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770171 4.686026 0.000000 4 O 4.546365 4.266721 6.301647 0.000000 5 N 4.998346 3.466341 6.049069 2.944941 0.000000 6 N 2.562184 5.332412 8.686938 3.058261 4.819742 7 N 5.870408 4.594913 6.344753 2.787847 1.350814 8 N 7.094295 4.641343 5.845214 4.734803 2.188177 9 N 9.345414 12.815796 15.676610 9.420796 11.088988 10 C 3.816010 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106480 6.373019 2.395639 3.814176 12 C 3.593818 2.915782 6.358912 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952714 4.112559 6.391440 2.828927 4.996972 15 C 1.749287 4.155702 7.834306 2.983357 4.293335 16 C 5.234480 1.353657 3.594869 3.737732 3.329858 17 C 6.232843 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254472 9.944075 4.298823 5.637201 19 C 6.553967 2.338599 2.347826 4.869084 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558638 21 C 5.883514 3.513141 5.730073 4.167504 1.340835 22 C 1.712617 6.012928 10.143155 5.040664 5.809510 23 C 7.505222 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622846 11.078321 5.079525 6.601749 25 C 7.016854 5.123127 6.190604 3.986855 2.087488 26 C 4.703082 8.725516 12.393798 6.453738 7.751421 27 C 4.966723 8.026137 10.984008 4.781723 6.661601 28 C 6.077431 9.993799 13.481185 7.369583 8.772099 29 C 6.285475 9.386940 12.191237 5.952854 7.821858 30 C 6.759675 10.293604 13.391769 7.157087 8.805855 31 C 8.184274 11.679899 14.638366 8.381204 10.045692 32 H 2.797569 2.362247 6.091844 3.311034 4.052555 33 H 3.242685 3.883171 7.410618 2.565361 2.075257 34 H 3.292161 2.292315 6.380724 3.357084 2.058581 35 H 4.400380 4.960441 6.932746 2.532556 5.180696 36 H 4.822507 3.921056 5.456980 3.124483 5.120375 37 H 3.893446 4.634316 7.088409 3.854442 5.911095 38 H 5.145680 4.566169 6.341149 0.976631 2.465987 39 H 6.426526 4.495174 4.501600 2.331559 3.834333 40 H 6.972107 2.577398 2.611475 5.841756 5.043395 41 H 8.346437 5.199760 2.600922 4.762113 5.370545 42 H 5.779736 3.089580 5.748953 4.832817 2.128672 43 H 2.449531 6.823889 11.105709 6.073996 6.612431 44 H 7.958790 6.123912 6.627213 4.579143 3.128667 45 H 4.435732 8.713101 12.650819 6.959587 8.008243 46 H 4.892908 7.391591 10.046692 3.844972 5.982982 47 H 6.781245 10.861362 14.483854 8.413118 9.690683 48 H 7.109332 9.854738 12.292002 6.109343 8.119471 6 7 8 9 10 6 N 0.000000 7 N 5.116467 0.000000 8 N 6.984090 2.255388 0.000000 9 N 7.602849 10.706011 12.821664 0.000000 10 C 3.190648 2.945206 4.382865 10.306615 0.000000 11 C 2.483552 4.439157 5.825458 10.024956 1.556566 12 C 3.570238 2.419504 3.596731 10.381938 1.549781 13 C 4.631077 3.311405 4.125321 11.732364 1.531776 14 C 3.005317 5.364985 6.865004 10.069367 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529084 16 C 5.500770 4.151340 4.295929 12.857721 2.570215 17 C 5.440478 3.593330 4.419196 12.084302 2.544848 18 C 1.375788 5.981913 7.792381 6.859242 4.381879 19 C 6.831906 5.041408 4.743064 14.145619 3.860761 20 C 6.782829 4.580416 4.854445 13.433750 3.839952 21 C 6.064013 2.199277 1.324018 12.357270 3.507051 22 C 2.314893 6.420793 7.942128 7.768190 4.752863 23 C 7.360572 5.196239 4.986521 14.383591 4.326881 24 C 2.448881 6.707937 8.676452 5.391770 5.483924 25 C 6.430269 1.323549 1.353590 11.829935 4.039274 26 C 3.734637 7.908875 9.797739 4.832220 6.781084 27 C 2.827767 6.493055 8.628918 4.832619 5.528891 28 C 4.870019 8.770254 10.741011 3.509771 7.875794 29 C 4.211874 7.512742 9.682335 3.509992 6.822359 30 C 5.063325 8.595736 10.690822 2.592111 7.896387 31 C 6.457771 9.730078 11.842537 1.163507 9.212551 32 H 3.327924 4.925528 5.933006 10.929876 2.141534 33 H 2.997273 2.717268 4.209221 9.414466 2.165400 34 H 4.020397 3.298785 3.917584 11.044519 2.202769 35 H 2.764015 5.292034 7.051096 9.268200 2.818811 36 H 4.039413 5.459985 6.747334 11.021141 2.763030 37 H 3.252495 6.374584 7.829913 10.138423 3.497048 38 H 3.751719 1.945940 4.034367 9.612851 1.929712 39 H 5.198540 3.498033 4.753647 11.357115 2.708864 40 H 7.576373 5.866066 5.271735 15.004236 4.724330 41 H 7.518574 5.170313 5.458659 13.820460 4.711520 42 H 6.401260 3.227051 2.154069 12.969480 3.907820 43 H 3.358744 7.255656 8.681539 7.738364 5.765989 44 H 7.142075 2.102564 2.149591 12.017341 4.873367 45 H 4.093723 8.330609 10.071044 5.636204 7.081810 46 H 2.451898 5.724763 7.913800 5.653693 4.736464 47 H 5.836863 9.731915 11.644323 3.490802 8.861392 48 H 4.845705 7.640724 9.859712 3.491153 7.146781 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061281 0.000000 15 C 1.502776 2.891400 3.854612 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829211 4.486604 17 C 3.560169 3.635873 1.395881 3.610498 4.890126 18 C 3.665095 4.402307 5.860731 4.277696 2.217203 19 C 4.445804 4.370859 2.449836 4.852862 5.828860 20 C 4.740003 4.792659 2.440234 4.674388 6.151391 21 C 4.803379 2.523903 3.401626 5.991352 5.400274 22 C 3.912923 4.502694 6.153996 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183830 6.521674 24 C 4.924325 5.525338 6.981932 5.317967 3.577938 25 C 5.570145 3.465555 4.006132 6.469594 6.135780 26 C 6.153829 6.678356 8.287734 6.582861 4.722100 27 C 5.200113 5.759738 6.970149 5.365674 4.115423 28 C 7.343976 7.804701 9.381886 7.655473 5.970185 29 C 6.561699 7.031704 8.235487 6.632335 5.500951 30 C 7.521938 7.961472 9.361839 7.679689 6.298334 31 C 8.895118 9.284057 10.655567 8.982811 7.708570 32 H 1.094815 2.806987 2.638079 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187432 2.617640 34 H 2.745134 1.088800 2.861440 4.219296 3.075431 35 H 2.163787 4.186901 3.522884 1.090986 2.739414 36 H 2.169382 4.235550 2.687231 1.093196 3.442139 37 H 2.165134 4.704654 4.008164 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728867 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162140 5.049916 3.426957 5.638152 6.479281 41 H 5.623023 5.705319 3.426524 5.378732 7.006457 42 H 4.968725 2.862449 3.710839 6.237988 5.567086 43 H 4.949705 5.363110 7.152786 5.830729 3.498245 44 H 6.419512 4.448301 4.798226 7.183149 6.978519 45 H 6.339619 6.865946 8.569699 6.883065 4.849201 46 H 4.546119 5.144421 6.109938 4.615834 3.708373 47 H 8.285437 8.716968 10.374169 8.627448 6.868298 48 H 7.026926 7.458944 8.474990 6.967825 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619853 6.751352 0.000000 19 C 1.385810 2.786107 7.982959 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438127 4.091311 6.838682 4.145954 4.710815 22 C 6.647819 7.242804 1.373359 8.010559 8.523325 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880113 7.709288 1.467749 9.231656 9.085134 25 C 4.601324 4.081824 7.278783 5.196777 4.729733 26 C 9.105959 9.076187 2.508231 10.472756 10.449031 27 C 8.052240 7.459990 2.478453 9.349491 8.834830 28 C 10.292119 10.056601 3.777495 11.648715 11.439534 29 C 9.368429 8.618614 3.758438 10.645438 9.979153 30 C 10.413044 9.855471 4.267172 11.730564 11.230189 31 C 11.752586 11.064297 5.695749 13.053192 12.426112 32 H 2.755116 3.855750 4.315421 3.988778 4.828917 33 H 4.123287 4.468833 3.610880 5.446873 5.718828 34 H 2.909502 4.161987 4.710958 4.189731 5.156947 35 H 4.552288 3.809437 4.074757 5.574050 4.968738 36 H 3.364292 2.985232 5.339775 4.150904 3.836313 37 H 4.554211 4.615816 4.323916 5.523063 5.571896 38 H 3.982404 2.867090 4.857860 5.029801 4.179479 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650922 1.083854 3.414734 41 H 3.846461 2.167059 8.857121 3.404414 1.084604 42 H 3.346018 4.591579 7.107819 3.979059 5.090537 43 H 7.566530 8.278665 2.219612 8.921005 9.547901 44 H 5.482114 4.606826 7.994568 5.956899 5.141078 45 H 9.245347 9.484001 2.740935 10.617541 10.833425 46 H 7.273126 6.486980 2.665757 8.524231 7.850022 47 H 11.233643 11.093885 4.655401 12.600039 12.476173 48 H 9.695583 8.687910 4.628097 10.914063 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711837 8.834452 0.000000 24 C 7.857992 2.536434 9.744890 0.000000 25 C 2.089669 7.649403 5.229546 7.998885 0.000000 26 C 8.954590 3.030226 11.058679 1.403573 9.168617 27 C 7.979902 3.768088 9.669162 1.403586 7.765928 28 C 10.001118 4.411829 12.147706 2.425106 10.003239 29 C 9.135425 4.951216 10.891643 2.425923 8.729950 30 C 10.085501 5.212710 12.075199 2.799660 9.806420 31 C 11.320599 6.617612 13.334544 4.228264 10.891952 32 H 4.797414 4.233921 4.856198 5.688926 5.924337 33 H 3.247624 3.774725 6.101611 4.628467 3.889820 34 H 2.645933 4.495242 5.140694 5.978595 4.132534 35 H 6.304359 4.871097 5.720367 4.863586 6.451901 36 H 5.961828 5.803237 4.323585 6.375068 6.415174 37 H 6.875970 4.698012 5.949075 5.370840 7.496771 38 H 3.671564 5.579647 5.076561 5.535333 3.129964 39 H 4.555870 7.206176 3.375134 7.309499 4.105534 40 H 4.635704 8.529868 2.164046 9.964700 5.930748 41 H 5.521413 9.389656 2.146654 9.745886 5.205936 42 H 1.080771 6.920730 4.803111 8.245219 3.149571 43 H 7.583074 1.081193 9.807265 2.945892 8.443043 44 H 3.134987 8.478660 5.778027 8.577902 1.081206 45 H 9.134329 2.739032 11.322260 2.164496 9.572881 46 H 7.321359 4.028631 8.747736 2.148059 6.998108 47 H 10.884346 5.077075 13.148076 3.409862 10.945922 48 H 9.437227 5.892751 11.026531 3.411013 8.802714 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729741 4.906849 6.823039 6.145903 7.004538 34 H 7.021996 6.424235 8.241465 7.736945 8.559493 35 H 6.187006 4.660375 7.124840 5.840962 6.979122 36 H 7.660838 6.339963 8.715106 7.573924 8.679927 37 H 6.510585 5.574421 7.607181 6.818699 7.744294 38 H 6.873964 5.161511 7.720619 6.237235 7.446379 39 H 8.703649 6.880743 9.574871 7.945430 9.240756 40 H 11.149299 10.189578 12.374655 11.513562 12.544644 41 H 11.132853 9.363524 12.047617 10.425971 11.728984 42 H 9.277143 8.527645 10.405666 9.741166 10.619207 43 H 2.927946 4.311010 4.259810 5.312156 5.292819 44 H 9.750298 8.194575 10.476619 9.040054 10.153798 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319242 3.301864 0.000000 34 H 9.922340 2.578392 1.778530 0.000000 35 H 8.218439 3.061681 4.287984 4.726970 0.000000 36 H 9.954846 2.501471 4.742710 4.520643 1.775697 37 H 9.050248 2.484133 4.905702 4.855747 1.774315 38 H 8.611380 4.033208 2.565752 3.473827 3.486038 39 H 10.380496 4.308766 4.507650 4.621863 3.489759 40 H 13.894259 4.521067 6.126065 4.663049 6.454458 41 H 12.859129 5.806985 6.570255 6.160510 5.525851 42 H 11.902166 4.726154 3.641582 2.544433 6.711287 43 H 6.626896 5.172555 4.590384 5.260761 5.933804 44 H 11.144960 6.857480 4.779708 5.184143 7.047394 45 H 4.583157 6.842921 5.942482 7.045526 6.646701 46 H 4.597876 5.562335 4.407898 5.911622 3.817221 47 H 2.673530 8.957461 7.718455 9.087728 8.140902 48 H 2.673378 8.041144 6.632036 8.262873 6.066097 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982548 4.821387 0.000000 39 H 3.131084 4.670170 2.395804 0.000000 40 H 4.963692 6.182546 6.006876 4.954179 0.000000 41 H 4.503575 6.272911 4.732645 2.501316 4.303076 42 H 6.195754 7.015654 4.496988 5.225816 4.232003 43 H 6.849303 5.675198 6.556645 8.260932 9.375000 44 H 7.091284 8.242613 3.648780 4.462422 6.722087 45 H 7.969831 6.712255 7.409256 9.222948 11.206612 46 H 5.513203 4.975091 4.239907 5.852981 9.415003 47 H 9.700043 8.515748 8.756411 10.637362 13.289680 48 H 7.821429 7.238444 6.321615 7.909404 11.838724 41 42 43 44 45 41 H 0.000000 42 H 5.990803 0.000000 43 H 10.432552 7.585286 0.000000 44 H 5.411238 4.166686 9.274827 0.000000 45 H 11.589517 9.336334 2.281880 10.236917 0.000000 46 H 8.334108 7.931781 4.777187 7.398257 4.298749 47 H 13.104842 11.244304 4.716771 11.428450 2.459643 48 H 10.351432 10.132143 6.331956 8.992417 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053553397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510903825 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2406 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000974 -0.000001656 -0.000001610 2 9 0.000000608 -0.000001155 0.000000826 3 9 -0.000000764 0.000000851 0.000002592 4 8 -0.000000507 0.000000544 0.000000261 5 7 0.000000432 -0.000000858 0.000002647 6 7 0.000000352 0.000000131 -0.000001384 7 7 -0.000000184 0.000000155 0.000002645 8 7 0.000000735 -0.000000135 0.000003913 9 7 -0.000000906 0.000001189 -0.000003239 10 6 0.000000151 -0.000000248 0.000000794 11 6 0.000000024 0.000000156 -0.000000589 12 6 0.000000706 -0.000000486 0.000001271 13 6 -0.000000330 0.000000301 0.000000652 14 6 -0.000000353 0.000000283 -0.000001358 15 6 0.000000564 -0.000000812 -0.000000592 16 6 0.000000060 -0.000000456 0.000001646 17 6 -0.000000776 0.000001058 0.000001505 18 6 -0.000000053 -0.000000953 -0.000002028 19 6 0.000000374 -0.000000149 0.000002039 20 6 -0.000001037 0.000001317 0.000001980 21 6 0.000000746 -0.000001173 0.000002770 22 6 0.000001231 -0.000001587 -0.000001642 23 6 -0.000000371 0.000000846 0.000001833 24 6 0.000000465 -0.000000224 -0.000001999 25 6 -0.000000989 0.000000486 0.000003658 26 6 0.000000901 -0.000000787 -0.000002648 27 6 -0.000000414 0.000000739 -0.000002315 28 6 0.000000087 -0.000000569 -0.000002622 29 6 -0.000000721 0.000000864 -0.000002041 30 6 -0.000000322 0.000000585 -0.000002931 31 6 -0.000000429 0.000000765 -0.000003016 32 1 0.000000592 -0.000000667 -0.000000590 33 1 0.000000525 -0.000000731 0.000000949 34 1 0.000000843 -0.000001411 0.000000958 35 1 -0.000000685 0.000001094 -0.000001286 36 1 -0.000000539 0.000000851 -0.000000840 37 1 -0.000000259 0.000000410 -0.000002006 38 1 -0.000000580 0.000000889 0.000001305 39 1 -0.000001059 0.000001560 0.000001360 40 1 0.000000390 -0.000000649 0.000001937 41 1 -0.000001451 0.000001979 0.000002132 42 1 0.000001001 -0.000001313 0.000002880 43 1 0.000001555 -0.000002036 -0.000002160 44 1 -0.000000476 0.000000717 0.000004059 45 1 0.000000986 -0.000001452 -0.000002948 46 1 -0.000000566 0.000000895 -0.000001361 47 1 0.000000606 -0.000000773 -0.000003418 48 1 -0.000001136 0.000001615 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004059 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000112 Search for a local minimum. Step number 205 out of a maximum of 270 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 205 DE= 1.46D-11 DEPred=-2.32D-11 R=-6.27D-01 Trust test=-6.27D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.43482697D-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: 0.35788 0.64212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003742 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -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 0.000198 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.451373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634603 2.626969 2 9 0 -3.562400 -1.014997 1.752421 3 9 0 -6.953963 -0.905610 -1.479323 4 8 0 -0.769886 0.274425 -1.204635 5 7 0 -2.137347 1.986084 0.763348 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854321 2.696419 -0.350214 8 7 0 -3.725099 3.485999 0.631379 9 7 0 8.612476 0.930564 -1.744890 10 6 0 -1.497533 -0.216576 -0.102431 11 6 0 -0.873333 -1.583188 0.304557 12 6 0 -1.380409 0.793584 1.067048 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802351 -2.536703 -0.889503 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801758 0.468432 17 6 0 -3.417884 -0.209603 -1.772298 18 6 0 2.655412 -0.964867 1.078217 19 6 0 -5.274556 -0.972014 0.160028 20 6 0 -4.752575 -0.369363 -2.133833 21 6 0 -3.259347 2.458862 1.324983 22 6 0 2.411235 -1.234806 2.402463 23 6 0 -5.660628 -0.748166 -1.155025 24 6 0 3.942455 -0.572231 0.492002 25 6 0 -2.835247 3.584359 -0.383851 26 6 0 5.139125 -0.645834 1.221784 27 6 0 3.981911 -0.108064 -0.832024 28 6 0 6.341862 -0.258884 0.652613 29 6 0 5.179300 0.280048 -1.412974 30 6 0 6.366932 0.207637 -0.670671 31 6 0 7.604546 0.605907 -1.262787 32 1 0 -1.531695 -2.009325 1.068486 33 1 0 -0.329680 1.063316 1.196400 34 1 0 -1.763213 0.383644 2.000265 35 1 0 -0.133372 -2.135615 -1.652292 36 1 0 -1.793941 -2.674861 -1.328523 37 1 0 -0.424951 -3.511914 -0.571101 38 1 0 -0.984560 1.224252 -1.279148 39 1 0 -2.686337 0.080439 -2.518308 40 1 0 -5.988808 -1.266214 0.920310 41 1 0 -5.089214 -0.205166 -3.151713 42 1 0 -3.685196 2.035961 2.223801 43 1 0 3.094479 -1.210513 3.240058 44 1 0 -2.900072 4.327749 -1.166267 45 1 0 5.136996 -1.019441 2.240750 46 1 0 3.056244 -0.054351 -1.394951 47 1 0 7.263711 -0.320137 1.221974 48 1 0 5.202754 0.640918 -2.436295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546385 4.266723 6.301646 0.000000 5 N 4.998368 3.466343 6.049071 2.944942 0.000000 6 N 2.562184 5.332401 8.686938 3.058257 4.819714 7 N 5.870435 4.594912 6.344750 2.787847 1.350815 8 N 7.094313 4.641355 5.845242 4.734812 2.188177 9 N 9.345412 12.815771 15.676609 9.420781 11.088916 10 C 3.816022 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593838 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952703 4.112569 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254458 9.944074 4.298828 5.637180 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513152 5.730095 4.167511 1.340834 22 C 1.712618 6.012919 10.143153 5.040681 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622830 11.078320 5.079523 6.601711 25 C 7.016879 5.123132 6.190614 3.986862 2.087489 26 C 4.703081 8.725503 12.393798 6.453743 7.751400 27 C 4.966722 8.026114 10.984007 4.781706 6.661530 28 C 6.077430 9.993783 13.481185 7.369583 8.772065 29 C 6.285473 9.386915 12.191236 5.952835 7.821781 30 C 6.759674 10.293582 13.391768 7.157077 8.805796 31 C 8.184272 11.679875 14.638366 8.381192 10.045625 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242712 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400368 4.960452 6.932768 2.532555 5.180698 36 H 4.822498 3.921073 5.456997 3.124471 5.120377 37 H 3.893425 4.634321 7.088419 3.854440 5.911095 38 H 5.145703 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779747 3.089600 5.748983 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074015 6.612437 44 H 7.958816 6.123916 6.627222 4.579148 3.128667 45 H 4.435731 8.713092 12.650817 6.959599 8.008243 46 H 4.892907 7.391565 10.046690 3.844942 5.982893 47 H 6.781244 10.861348 14.483854 8.413122 9.690659 48 H 7.109330 9.854710 12.292002 6.109315 8.119376 6 7 8 9 10 6 N 0.000000 7 N 5.116444 0.000000 8 N 6.984064 2.255388 0.000000 9 N 7.602850 10.705942 12.821570 0.000000 10 C 3.190637 2.945205 4.382875 10.306594 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570210 2.419505 3.596732 10.381883 1.549781 13 C 4.631071 3.311403 4.125340 11.732351 1.531776 14 C 3.005327 5.364983 6.865019 10.069389 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500763 4.151338 4.295947 12.857704 2.570216 17 C 5.440478 3.593330 4.419222 12.084299 2.544848 18 C 1.375787 5.981900 7.792355 6.859242 4.381874 19 C 6.831901 5.041404 4.743087 14.145606 3.860762 20 C 6.782831 4.580414 4.854475 13.433751 3.839953 21 C 6.063985 2.199277 1.324018 12.357184 3.507059 22 C 2.314894 6.420805 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986549 14.383587 4.326882 24 C 2.448881 6.707906 8.676407 5.391770 5.483913 25 C 6.430246 1.323550 1.353589 11.829852 4.039279 26 C 3.734635 7.908863 9.797709 4.832220 6.781079 27 C 2.827770 6.492986 8.628838 4.832619 5.528868 28 C 4.870018 8.770228 10.740965 3.509771 7.875785 29 C 4.211876 7.512665 9.682243 3.509991 6.822335 30 C 5.063325 8.595681 10.690748 2.592111 7.896370 31 C 6.457771 9.730015 11.842452 1.163507 9.212532 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997237 2.717272 4.209218 9.414402 2.165401 34 H 4.020370 3.298785 3.917583 11.044466 2.202767 35 H 2.764021 5.292034 7.051113 9.268219 2.818814 36 H 4.039420 5.459980 6.747354 11.021159 2.763028 37 H 3.252515 6.374582 7.829926 10.138466 3.497047 38 H 3.751708 1.945939 4.034374 9.612817 1.929712 39 H 5.198541 3.498033 4.753672 11.357115 2.708862 40 H 7.576368 5.866062 5.271754 15.004220 4.724331 41 H 7.518578 5.170311 5.458690 13.820468 4.711520 42 H 6.401231 3.227051 2.154068 12.969392 3.907831 43 H 3.358744 7.255673 8.681537 7.738359 5.765997 44 H 7.142054 2.102564 2.149592 12.017256 4.873371 45 H 4.093719 8.330620 10.071038 5.636205 7.081812 46 H 2.451903 5.724671 7.913704 5.653692 4.736433 47 H 5.836862 9.731901 11.644287 3.490803 8.861386 48 H 4.845708 7.640624 9.859598 3.491151 7.146751 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891394 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829222 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402286 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795242 5.183843 6.521674 24 C 4.924325 5.525305 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153827 6.678337 8.287731 6.582860 4.722098 27 C 5.200116 5.759680 6.970136 5.365702 4.115425 28 C 7.343975 7.804672 9.381880 7.655479 5.970184 29 C 6.561701 7.031643 8.235473 6.632364 5.500952 30 C 7.521938 7.961425 9.361829 7.679707 6.298334 31 C 8.895119 9.284006 10.655555 8.982831 7.708570 32 H 1.094815 2.806990 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075421 35 H 2.163787 4.186898 3.522897 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638166 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710861 6.238006 5.567079 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339614 6.865945 8.569699 6.883052 4.849197 46 H 4.546124 5.144348 6.109920 4.615875 3.708376 47 H 8.285435 8.716948 10.374166 8.627448 6.868296 48 H 7.026930 7.458870 8.474972 6.967864 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091331 6.838654 4.145973 4.710838 22 C 6.647815 7.242810 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880103 7.709289 1.467750 9.231648 9.085136 25 C 4.601332 4.081838 7.278766 5.196785 4.729747 26 C 9.105951 9.076190 2.508231 10.472749 10.449035 27 C 8.052224 7.459986 2.478453 9.349479 8.834830 28 C 10.292110 10.056603 3.777494 11.648707 11.439538 29 C 9.368412 8.618610 3.758438 10.645427 9.979154 30 C 10.413029 9.855470 4.267171 11.730553 11.230191 31 C 11.752570 11.064295 5.695749 13.053180 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468835 3.610855 5.446873 5.718830 34 H 2.909498 4.161985 4.710934 4.189727 5.156944 35 H 4.552303 3.809454 4.074757 5.574069 4.968758 36 H 3.364309 2.985234 5.339777 4.150923 3.836321 37 H 4.554217 4.615819 4.323926 5.523071 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346043 4.591603 7.107787 3.979088 5.090565 43 H 7.566525 8.278672 2.219612 8.920999 9.547905 44 H 5.482120 4.606839 7.994554 5.956905 5.141090 45 H 9.245342 9.484005 2.740934 10.617536 10.833429 46 H 7.273107 6.486973 2.665757 8.524218 7.850021 47 H 11.233635 11.093888 4.655401 12.600033 12.476177 48 H 9.695563 8.687904 4.628098 10.914049 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857947 2.536434 9.744888 0.000000 25 C 2.089669 7.649410 5.229557 7.998849 0.000000 26 C 8.954559 3.030227 11.058678 1.403573 9.168598 27 C 7.979825 3.768086 9.669158 1.403586 7.765854 28 C 10.001072 4.411828 12.147704 2.425106 10.003205 29 C 9.135338 4.951214 10.891639 2.425923 8.729864 30 C 10.085430 5.212708 12.075196 2.799659 9.806355 31 C 11.320520 6.617610 13.334540 4.228263 10.891876 32 H 4.797423 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628426 3.889821 34 H 2.645932 4.495237 5.140691 5.978561 4.132535 35 H 6.304371 4.871090 5.720388 4.863593 6.451912 36 H 5.961847 5.803233 4.323601 6.375076 6.415182 37 H 6.875980 4.698005 5.949083 5.370862 7.496778 38 H 3.671569 5.579664 5.076559 5.535322 3.129969 39 H 4.555888 7.206185 3.375134 7.309503 4.105549 40 H 4.635721 8.529859 2.164046 9.964690 5.930755 41 H 5.521436 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920716 4.803141 8.245171 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478670 5.778036 8.577869 1.081206 45 H 9.134320 2.739033 11.322259 2.164496 9.572886 46 H 7.321268 4.028630 8.747731 2.148060 6.998013 47 H 10.884310 5.077075 13.148075 3.409861 10.945899 48 H 9.437123 5.892749 11.026526 3.411013 8.802603 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729718 4.906776 6.823005 6.145828 7.004481 34 H 7.021974 6.424180 8.241435 7.736887 8.559446 35 H 6.187001 4.660403 7.124841 5.840992 6.979138 36 H 7.660836 6.339986 8.715109 7.573949 8.679942 37 H 6.510591 5.574470 7.607197 6.818750 7.744330 38 H 6.873965 5.161474 7.720612 6.237194 7.446353 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149290 10.189565 12.374644 11.513548 12.544631 41 H 11.132860 9.363530 12.047625 10.425978 11.728991 42 H 9.277106 8.527569 10.405616 9.741080 10.619134 43 H 2.927946 4.311006 4.259808 5.312151 5.292815 44 H 9.750282 8.194501 10.476587 9.039967 10.153733 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319181 3.301866 0.000000 34 H 9.922289 2.578393 1.778530 0.000000 35 H 8.218457 3.061681 4.287976 4.726967 0.000000 36 H 9.954864 2.501473 4.742706 4.520645 1.775697 37 H 9.050288 2.484130 4.905697 4.855743 1.774315 38 H 8.611350 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621861 3.489772 40 H 13.894245 4.521065 6.126064 4.663046 6.454477 41 H 12.859137 5.806980 6.570257 6.160508 5.525872 42 H 11.902084 4.726167 3.641576 2.544433 6.711303 43 H 6.626892 5.172554 4.590393 5.260760 5.933795 44 H 11.144883 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942482 7.045520 6.646683 46 H 4.597876 5.562340 4.407806 5.911556 3.817268 47 H 2.673530 8.957459 7.718432 9.087706 8.140897 48 H 2.673378 8.041149 6.631947 8.262805 6.066139 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963714 6.182555 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195781 7.015668 4.496994 5.225837 4.232031 43 H 6.849299 5.675189 6.556665 8.260943 9.374991 44 H 7.091290 8.242619 3.648784 4.462436 6.722092 45 H 7.969818 6.712241 7.409270 9.222955 11.206604 46 H 5.513236 4.975157 4.239850 5.852977 9.414989 47 H 9.700042 8.515755 8.756410 10.637370 13.289670 48 H 7.821463 7.238510 6.321560 7.909401 11.838709 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411252 4.166685 9.274842 0.000000 45 H 11.589523 9.336318 2.281885 10.236927 0.000000 46 H 8.334112 7.931694 4.777183 7.398161 4.298749 47 H 13.104850 11.244261 4.716770 11.428431 2.459644 48 H 10.351439 10.132042 6.331950 8.992302 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055726908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513078074 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2454 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3366 452. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001245 -0.000001675 -0.000001302 2 9 0.000000779 -0.000001166 0.000000988 3 9 -0.000000716 0.000000881 0.000002557 4 8 -0.000000530 0.000000743 0.000000523 5 7 0.000000174 -0.000000441 0.000002324 6 7 0.000000353 -0.000000125 -0.000001445 7 7 -0.000000111 0.000000180 0.000002678 8 7 0.000000201 -0.000000465 0.000004045 9 7 -0.000000861 0.000001111 -0.000003225 10 6 -0.000000138 0.000000024 0.000000600 11 6 0.000000032 -0.000000199 -0.000000707 12 6 0.000000496 -0.000000643 0.000001168 13 6 -0.000000295 0.000000232 0.000001058 14 6 -0.000000392 0.000000524 -0.000001250 15 6 0.000000387 -0.000000631 -0.000000975 16 6 0.000000260 -0.000000296 0.000001122 17 6 -0.000000654 0.000001096 0.000001614 18 6 0.000000446 -0.000000708 -0.000001753 19 6 0.000000167 -0.000000156 0.000001845 20 6 -0.000000948 0.000001340 0.000001882 21 6 0.000000747 -0.000001047 0.000003061 22 6 0.000001081 -0.000001534 -0.000001871 23 6 -0.000000489 0.000000680 0.000002180 24 6 0.000000268 -0.000000300 -0.000002094 25 6 -0.000000139 0.000000249 0.000003473 26 6 0.000000461 -0.000000769 -0.000002707 27 6 -0.000000414 0.000000506 -0.000001783 28 6 0.000000266 -0.000000468 -0.000002778 29 6 -0.000000794 0.000000908 -0.000002221 30 6 -0.000000416 0.000000418 -0.000002684 31 6 -0.000000173 0.000000971 -0.000003192 32 1 0.000000535 -0.000000712 -0.000000555 33 1 0.000000551 -0.000000783 0.000000871 34 1 0.000000923 -0.000001309 0.000001044 35 1 -0.000000716 0.000001053 -0.000001277 36 1 -0.000000550 0.000000833 -0.000000861 37 1 -0.000000224 0.000000349 -0.000002025 38 1 -0.000000556 0.000000810 0.000001250 39 1 -0.000001144 0.000001589 0.000001286 40 1 0.000000427 -0.000000644 0.000001904 41 1 -0.000001431 0.000001985 0.000002158 42 1 0.000001002 -0.000001415 0.000002924 43 1 0.000001447 -0.000002071 -0.000002188 44 1 -0.000000548 0.000000749 0.000004086 45 1 0.000001036 -0.000001397 -0.000002956 46 1 -0.000000595 0.000000888 -0.000001395 47 1 0.000000617 -0.000000739 -0.000003439 48 1 -0.000001068 0.000001573 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004086 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000050 Search for a local minimum. Step number 206 out of a maximum of 270 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 206 DE= 3.23D-11 DEPred=-4.45D-11 R=-7.25D-01 Trust test=-7.25D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.39010417D-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: 0.66423 0.33577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 -0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 -0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.817909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634587 2.626971 2 9 0 -3.562402 -1.015007 1.752416 3 9 0 -6.953958 -0.905618 -1.479334 4 8 0 -0.769886 0.274437 -1.204628 5 7 0 -2.137358 1.986085 0.763358 6 7 0 1.555960 -1.068994 0.257762 7 7 0 -1.854331 2.696425 -0.350200 8 7 0 -3.725117 3.485993 0.631389 9 7 0 8.612485 0.930535 -1.744900 10 6 0 -1.497534 -0.216570 -0.102428 11 6 0 -0.873330 -1.583182 0.304557 12 6 0 -1.380416 0.793586 1.067055 13 6 0 -2.971690 -0.418608 -0.466270 14 6 0 -0.802346 -2.536693 -0.889506 15 6 0 0.488940 -1.406929 0.914055 16 6 0 -3.934270 -0.801763 0.468427 17 6 0 -3.417881 -0.209596 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972023 0.160020 20 6 0 -4.752571 -0.369359 -2.133837 21 6 0 -3.259363 2.458854 1.324990 22 6 0 2.411236 -1.234793 2.402464 23 6 0 -5.660625 -0.748170 -1.155033 24 6 0 3.942458 -0.572230 0.492001 25 6 0 -2.835260 3.584360 -0.383837 26 6 0 5.139126 -0.645820 1.221787 27 6 0 3.981918 -0.108084 -0.832032 28 6 0 6.341865 -0.258878 0.652614 29 6 0 5.179309 0.280020 -1.412985 30 6 0 6.366938 0.207623 -0.670676 31 6 0 7.604554 0.605885 -1.262795 32 1 0 -1.531691 -2.009323 1.068485 33 1 0 -0.329689 1.063321 1.196410 34 1 0 -1.763221 0.383641 2.000271 35 1 0 -0.133370 -2.135600 -1.652295 36 1 0 -1.793936 -2.674853 -1.328526 37 1 0 -0.424942 -3.511904 -0.571107 38 1 0 -0.984562 1.224263 -1.279138 39 1 0 -2.686335 0.080452 -2.518306 40 1 0 -5.988808 -1.266230 0.920300 41 1 0 -5.089208 -0.205158 -3.151717 42 1 0 -3.685212 2.035949 2.223805 43 1 0 3.094480 -1.210498 3.240059 44 1 0 -2.900087 4.327753 -1.166251 45 1 0 5.136995 -1.019410 2.240759 46 1 0 3.056253 -0.054381 -1.394963 47 1 0 7.263712 -0.320120 1.221980 48 1 0 5.202766 0.640875 -2.436311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998360 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332404 8.686939 3.058259 4.819723 7 N 5.870426 4.594914 6.344750 2.787848 1.350815 8 N 7.094306 4.641355 5.845238 4.734811 2.188177 9 N 9.345413 12.815781 15.676612 9.420788 11.088944 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593831 2.915783 6.358913 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826773 14 C 3.952707 4.112565 6.391451 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232847 3.618451 3.615815 2.751076 3.590308 18 C 2.536819 6.254463 9.944075 4.298828 5.637187 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358401 4.140010 4.558640 21 C 5.883524 3.513152 5.730091 4.167510 1.340834 22 C 1.712617 6.012921 10.143154 5.040677 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622836 11.078321 5.079526 6.601725 25 C 7.016870 5.123133 6.190613 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751406 27 C 4.966722 8.026123 10.984009 4.781714 6.661558 28 C 6.077430 9.993788 13.481187 7.369584 8.772077 29 C 6.285474 9.386925 12.191239 5.952845 7.821811 30 C 6.759674 10.293590 13.391771 7.157082 8.805818 31 C 8.184273 11.679885 14.638368 8.381199 10.045651 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242702 3.883172 7.410619 2.565365 2.075257 34 H 3.292171 2.292314 6.380721 3.357084 2.058581 35 H 4.400372 4.960448 6.932763 2.532555 5.180698 36 H 4.822501 3.921067 5.456993 3.124474 5.120377 37 H 3.893432 4.634318 7.088417 3.854441 5.911095 38 H 5.145696 4.566170 6.341148 0.976631 2.465989 39 H 6.426531 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043397 41 H 8.346440 5.199761 2.600923 4.762112 5.370548 42 H 5.779742 3.089599 5.748979 4.832825 2.128672 43 H 2.449532 6.823882 11.105707 6.074009 6.612436 44 H 7.958807 6.123918 6.627222 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959596 8.008240 46 H 4.892908 7.391575 10.046694 3.844956 5.982929 47 H 6.781244 10.861352 14.483855 8.413122 9.690667 48 H 7.109331 9.854722 12.292005 6.109328 8.119414 6 7 8 9 10 6 N 0.000000 7 N 5.116452 0.000000 8 N 6.984073 2.255388 0.000000 9 N 7.602850 10.705970 12.821604 0.000000 10 C 3.190641 2.945205 4.382873 10.306603 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570219 2.419505 3.596732 10.381904 1.549781 13 C 4.631074 3.311404 4.125338 11.732357 1.531776 14 C 3.005324 5.364984 6.865017 10.069380 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500765 4.151339 4.295946 12.857711 2.570216 17 C 5.440479 3.593329 4.419218 12.084303 2.544848 18 C 1.375787 5.981905 7.792364 6.859242 4.381877 19 C 6.831903 5.041406 4.743085 14.145612 3.860761 20 C 6.782831 4.580414 4.854470 13.433754 3.839953 21 C 6.063994 2.199277 1.324018 12.357215 3.507058 22 C 2.314894 6.420802 7.942125 7.768189 4.752867 23 C 7.360572 5.196236 4.986545 14.383591 4.326882 24 C 2.448881 6.707919 8.676422 5.391770 5.483918 25 C 6.430255 1.323550 1.353589 11.829884 4.039279 26 C 3.734636 7.908868 9.797717 4.832220 6.781081 27 C 2.827768 6.493014 8.628869 4.832619 5.528878 28 C 4.870019 8.770238 10.740979 3.509772 7.875789 29 C 4.211875 7.512696 9.682278 3.509991 6.822345 30 C 5.063325 8.595703 10.690774 2.592111 7.896377 31 C 6.457771 9.730041 11.842483 1.163507 9.212540 32 H 3.327924 4.925528 5.933014 10.929877 2.141533 33 H 2.997249 2.717272 4.209218 9.414426 2.165401 34 H 4.020379 3.298785 3.917583 11.044486 2.202767 35 H 2.764018 5.292034 7.051111 9.268211 2.818814 36 H 4.039417 5.459982 6.747351 11.021152 2.763029 37 H 3.252508 6.374583 7.829924 10.138450 3.497048 38 H 3.751712 1.945940 4.034374 9.612832 1.929712 39 H 5.198542 3.498032 4.753667 11.357118 2.708862 40 H 7.576370 5.866064 5.271753 15.004227 4.724330 41 H 7.518578 5.170311 5.458684 13.820468 4.711520 42 H 6.401241 3.227051 2.154068 12.969423 3.907830 43 H 3.358744 7.255669 8.681536 7.738361 5.765995 44 H 7.142062 2.102564 2.149592 12.017289 4.873371 45 H 4.093720 8.330615 10.071035 5.636205 7.081811 46 H 2.451901 5.724709 7.913742 5.653692 4.736447 47 H 5.836862 9.731906 11.644297 3.490803 8.861389 48 H 4.845706 7.640665 9.859643 3.491152 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829218 4.486602 17 C 3.560169 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402294 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852871 5.828859 20 C 4.740004 4.792660 2.440234 4.674396 6.151393 21 C 4.803384 2.523903 3.401641 5.991362 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074035 5.063090 2.795241 5.183840 6.521675 24 C 4.924325 5.525317 6.981929 5.317974 3.577938 25 C 5.570148 3.465556 4.006141 6.469602 6.135780 26 C 6.153828 6.678343 8.287733 6.582861 4.722099 27 C 5.200115 5.759702 6.970142 5.365690 4.115424 28 C 7.343975 7.804682 9.381883 7.655477 5.970184 29 C 6.561701 7.031667 8.235480 6.632352 5.500952 30 C 7.521938 7.961442 9.361834 7.679700 6.298334 31 C 8.895119 9.284025 10.655562 8.982823 7.708571 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219294 3.075424 35 H 2.163787 4.186899 3.522894 1.090987 2.739413 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623024 5.705319 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710858 6.238003 5.567082 43 H 4.949706 5.363114 7.152788 5.830725 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339616 6.865943 8.569699 6.883057 4.849198 46 H 4.546122 5.144377 6.109929 4.615858 3.708375 47 H 8.285436 8.716954 10.374167 8.627448 6.868297 48 H 7.026929 7.458899 8.474981 6.967848 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751355 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091327 6.838663 4.145971 4.710833 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709290 1.467750 9.231651 9.085137 25 C 4.601332 4.081835 7.278772 5.196785 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449035 27 C 8.052231 7.459989 2.478453 9.349485 8.834833 28 C 10.292113 10.056604 3.777495 11.648710 11.439538 29 C 9.368419 8.618614 3.758438 10.645432 9.979156 30 C 10.413035 9.855473 4.267171 11.730558 11.230193 31 C 11.752577 11.064298 5.695750 13.053186 12.426116 32 H 2.755114 3.855747 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610863 5.446874 5.718829 34 H 2.909499 4.161984 4.710942 4.189728 5.156944 35 H 4.552299 3.809450 4.074757 5.574064 4.968754 36 H 3.364304 2.985235 5.339775 4.150917 3.836320 37 H 4.554215 4.615819 4.323922 5.523069 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869912 8.650916 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346041 4.591599 7.107797 3.979084 5.090560 43 H 7.566527 8.278670 2.219612 8.921001 9.547904 44 H 5.482120 4.606837 7.994560 5.956906 5.141088 45 H 9.245343 9.484004 2.740934 10.617537 10.833428 46 H 7.273116 6.486978 2.665757 8.524224 7.850024 47 H 11.233638 11.093888 4.655402 12.600035 12.476177 48 H 9.695572 8.687909 4.628098 10.914056 10.011034 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857962 2.536434 9.744890 0.000000 25 C 2.089669 7.649408 5.229555 7.998863 0.000000 26 C 8.954567 3.030226 11.058679 1.403573 9.168604 27 C 7.979854 3.768087 9.669161 1.403586 7.765884 28 C 10.001086 4.411828 12.147706 2.425106 10.003217 29 C 9.135371 4.951215 10.891642 2.425923 8.729898 30 C 10.085455 5.212709 12.075199 2.799659 9.806380 31 C 11.320549 6.617611 13.334544 4.228264 10.891906 32 H 4.797421 4.233919 4.856195 5.688926 5.924342 33 H 3.247620 3.774727 6.101612 4.628441 3.889821 34 H 2.645932 4.495239 5.140691 5.978573 4.132535 35 H 6.304369 4.871092 5.720383 4.863589 6.451910 36 H 5.961844 5.803234 4.323598 6.375073 6.415181 37 H 6.875978 4.698007 5.949081 5.370854 7.496778 38 H 3.671569 5.579659 5.076560 5.535328 3.129969 39 H 4.555884 7.206183 3.375134 7.309503 4.105546 40 H 4.635720 8.529862 2.164046 9.964694 5.930755 41 H 5.521431 9.389661 2.146654 9.745893 5.205948 42 H 1.080770 6.920719 4.803136 8.245186 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443051 44 H 3.134987 8.478667 5.778035 8.577882 1.081206 45 H 9.134318 2.739032 11.322260 2.164496 9.572882 46 H 7.321304 4.028631 8.747735 2.148060 6.998052 47 H 10.884319 5.077075 13.148076 3.409862 10.945906 48 H 9.437163 5.892750 11.026531 3.411013 8.802649 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729725 4.906804 6.823017 6.145857 7.004502 34 H 7.021981 6.424201 8.241445 7.736909 8.559464 35 H 6.187003 4.660391 7.124841 5.840979 6.979131 36 H 7.660837 6.339976 8.715108 7.573939 8.679936 37 H 6.510589 5.574450 7.607191 6.818730 7.744316 38 H 6.873966 5.161490 7.720616 6.237212 7.446365 39 H 8.703655 6.880746 9.574877 7.945433 9.240761 40 H 11.149292 10.189571 12.374648 11.513554 12.544637 41 H 11.132859 9.363530 12.047625 10.425979 11.728992 42 H 9.277116 8.527597 10.405630 9.741112 10.619158 43 H 2.927945 4.311008 4.259808 5.312154 5.292816 44 H 9.750287 8.194531 10.476599 9.040003 10.153759 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319204 3.301865 0.000000 34 H 9.922308 2.578392 1.778530 0.000000 35 H 8.218450 3.061681 4.287978 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050273 2.484131 4.905698 4.855744 1.774315 38 H 8.611364 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308762 4.507652 4.621860 3.489770 40 H 13.894251 4.521066 6.126065 4.663046 6.454471 41 H 12.859138 5.806982 6.570257 6.160508 5.525867 42 H 11.902113 4.726165 3.641576 2.544433 6.711300 43 H 6.626893 5.172554 4.590390 5.260761 5.933797 44 H 11.144914 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842918 5.942480 7.045520 6.646690 46 H 4.597876 5.562338 4.407842 5.911582 3.817248 47 H 2.673531 8.957460 7.718439 9.087713 8.140899 48 H 2.673379 8.041147 6.631982 8.262832 6.066122 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131080 4.670171 2.395802 0.000000 40 H 4.963707 6.182552 6.006876 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195776 7.015666 4.496994 5.225833 4.232028 43 H 6.849300 5.675191 6.556660 8.260940 9.374993 44 H 7.091290 8.242619 3.648784 4.462433 6.722093 45 H 7.969823 6.712247 7.409265 9.222954 11.206606 46 H 5.513222 4.975131 4.239874 5.852981 9.414995 47 H 9.700043 8.515753 8.756411 10.637369 13.289673 48 H 7.821449 7.238484 6.321584 7.909406 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990826 0.000000 43 H 10.432557 7.585276 0.000000 44 H 5.411249 4.166685 9.274838 0.000000 45 H 11.589523 9.336318 2.281881 10.236921 0.000000 46 H 8.334114 7.931728 4.777185 7.398201 4.298749 47 H 13.104850 11.244272 4.716770 11.428437 2.459643 48 H 10.351440 10.132081 6.331953 8.992349 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052251302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509602448 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001124 -0.000001694 -0.000001474 2 9 0.000000796 -0.000001162 0.000000999 3 9 -0.000000605 0.000000897 0.000002606 4 8 -0.000000562 0.000000710 0.000000479 5 7 0.000000436 -0.000000652 0.000002278 6 7 0.000000036 -0.000000174 -0.000001296 7 7 -0.000000160 0.000000240 0.000002541 8 7 0.000000363 -0.000000346 0.000003868 9 7 -0.000000769 0.000001162 -0.000003267 10 6 0.000000117 0.000000005 0.000000619 11 6 0.000000222 -0.000000147 -0.000000520 12 6 0.000000530 -0.000000705 0.000001170 13 6 -0.000000109 0.000000315 0.000001036 14 6 -0.000000350 0.000000528 -0.000001255 15 6 0.000000450 -0.000000602 -0.000001079 16 6 0.000000146 -0.000000380 0.000001481 17 6 -0.000000903 0.000001107 0.000001287 18 6 0.000000452 -0.000000706 -0.000001876 19 6 0.000000048 -0.000000146 0.000001765 20 6 -0.000000977 0.000001308 0.000001979 21 6 0.000000543 -0.000000828 0.000003023 22 6 0.000001139 -0.000001553 -0.000001777 23 6 -0.000000489 0.000000732 0.000001990 24 6 0.000000292 -0.000000294 -0.000002112 25 6 -0.000000341 0.000000207 0.000003696 26 6 0.000000640 -0.000000762 -0.000002716 27 6 -0.000000349 0.000000576 -0.000001900 28 6 0.000000285 -0.000000391 -0.000003026 29 6 -0.000000565 0.000000913 -0.000002075 30 6 -0.000000276 0.000000477 -0.000002740 31 6 -0.000000696 0.000000784 -0.000002946 32 1 0.000000493 -0.000000705 -0.000000569 33 1 0.000000527 -0.000000781 0.000000862 34 1 0.000000888 -0.000001329 0.000001062 35 1 -0.000000728 0.000001043 -0.000001273 36 1 -0.000000589 0.000000824 -0.000000887 37 1 -0.000000237 0.000000358 -0.000002029 38 1 -0.000000577 0.000000808 0.000001287 39 1 -0.000001096 0.000001581 0.000001303 40 1 0.000000433 -0.000000636 0.000001924 41 1 -0.000001398 0.000001970 0.000002214 42 1 0.000000979 -0.000001470 0.000003028 43 1 0.000001519 -0.000002063 -0.000002120 44 1 -0.000000525 0.000000698 0.000004109 45 1 0.000001015 -0.000001440 -0.000002934 46 1 -0.000000622 0.000000901 -0.000001380 47 1 0.000000552 -0.000000763 -0.000003461 48 1 -0.000001100 0.000001583 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000034 Search for a local minimum. Step number 207 out of a maximum of 270 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 207 DE= -4.46D-11 DEPred=-8.82D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.49670293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 -0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01325 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D11 1.06779 0.00000 0.00000 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0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.513924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634628 2.626966 2 9 0 -3.562397 -1.014986 1.752427 3 9 0 -6.953971 -0.905599 -1.479304 4 8 0 -0.769888 0.274404 -1.204649 5 7 0 -2.137330 1.986084 0.763331 6 7 0 1.555952 -1.069002 0.257763 7 7 0 -1.854308 2.696409 -0.350238 8 7 0 -3.725067 3.486016 0.631370 9 7 0 8.612462 0.930608 -1.744874 10 6 0 -1.497532 -0.216586 -0.102439 11 6 0 -0.873336 -1.583198 0.304556 12 6 0 -1.380398 0.793581 1.067034 13 6 0 -2.971693 -0.418616 -0.466270 14 6 0 -0.802356 -2.536719 -0.889499 15 6 0 0.488935 -1.406948 0.914054 16 6 0 -3.934270 -0.801752 0.468438 17 6 0 -3.417890 -0.209615 -1.772298 18 6 0 2.655408 -0.964876 1.078217 19 6 0 -5.274559 -0.972002 0.160041 20 6 0 -4.752583 -0.369369 -2.133827 21 6 0 -3.259320 2.458876 1.324974 22 6 0 2.411234 -1.234828 2.402461 23 6 0 -5.660634 -0.748160 -1.155013 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835224 3.584360 -0.383870 26 6 0 5.139122 -0.645852 1.221780 27 6 0 3.981900 -0.108035 -0.832012 28 6 0 6.341857 -0.258891 0.652613 29 6 0 5.179288 0.280087 -1.412958 30 6 0 6.366922 0.207659 -0.670661 31 6 0 7.604535 0.605941 -1.262773 32 1 0 -1.531700 -2.009329 1.068487 33 1 0 -0.329668 1.063307 1.196382 34 1 0 -1.763202 0.383646 2.000254 35 1 0 -0.133374 -2.135638 -1.652288 36 1 0 -1.793946 -2.674874 -1.328521 37 1 0 -0.424963 -3.511931 -0.571091 38 1 0 -0.984557 1.224232 -1.279166 39 1 0 -2.686344 0.080419 -2.518312 40 1 0 -5.988810 -1.266194 0.920327 41 1 0 -5.089225 -0.205176 -3.151706 42 1 0 -3.685164 2.035987 2.223799 43 1 0 3.094479 -1.210539 3.240055 44 1 0 -2.900049 4.327746 -1.166290 45 1 0 5.136996 -1.019482 2.240737 46 1 0 3.056231 -0.054309 -1.394934 47 1 0 7.263709 -0.320158 1.221969 48 1 0 5.202739 0.640979 -2.436271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546396 4.266724 6.301645 0.000000 5 N 4.998380 3.466345 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686938 3.058255 4.819697 7 N 5.870450 4.594913 6.344748 2.787848 1.350815 8 N 7.094324 4.641363 5.845259 4.734818 2.188177 9 N 9.345411 12.815758 15.676608 9.420772 11.088876 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593850 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391462 2.828920 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293326 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254452 9.944073 4.298831 5.637168 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883540 3.513160 5.730107 4.167516 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078320 5.079522 6.601689 25 C 7.016893 5.123136 6.190621 3.986866 2.087490 26 C 4.703081 8.725496 12.393798 6.453745 7.751388 27 C 4.966722 8.026102 10.984006 4.781695 6.661489 28 C 6.077429 9.993774 13.481185 7.369583 8.772046 29 C 6.285473 9.386902 12.191236 5.952824 7.821737 30 C 6.759673 10.293570 13.391768 7.157070 8.805762 31 C 8.184271 11.679863 14.638365 8.381184 10.045588 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242727 3.883172 7.410620 2.565368 2.075257 34 H 3.292186 2.292312 6.380718 3.357084 2.058581 35 H 4.400361 4.960458 6.932782 2.532555 5.180699 36 H 4.822493 3.921082 5.457007 3.124465 5.120379 37 H 3.893413 4.634324 7.088425 3.854439 5.911095 38 H 5.145717 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779755 3.089612 5.749000 4.832832 2.128672 43 H 2.449533 6.823876 11.105705 6.074025 6.612442 44 H 7.958830 6.123920 6.627229 4.579152 3.128668 45 H 4.435731 8.713088 12.650817 6.959605 8.008244 46 H 4.892907 7.391550 10.046689 3.844925 5.982841 47 H 6.781244 10.861341 14.483855 8.413124 9.690647 48 H 7.109330 9.854695 12.292001 6.109299 8.119321 6 7 8 9 10 6 N 0.000000 7 N 5.116430 0.000000 8 N 6.984049 2.255387 0.000000 9 N 7.602850 10.705903 12.821516 0.000000 10 C 3.190630 2.945205 4.382881 10.306582 0.000000 11 C 2.483552 4.439155 5.825470 10.024957 1.556565 12 C 3.570194 2.419505 3.596733 10.381853 1.549781 13 C 4.631068 3.311403 4.125353 11.732343 1.531777 14 C 3.005333 5.364983 6.865029 10.069401 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151337 4.295959 12.857695 2.570217 17 C 5.440477 3.593329 4.419238 12.084297 2.544849 18 C 1.375787 5.981892 7.792341 6.859242 4.381871 19 C 6.831899 5.041403 4.743101 14.145599 3.860762 20 C 6.782831 4.580413 4.854493 13.433751 3.839953 21 C 6.063968 2.199276 1.324018 12.357135 3.507065 22 C 2.314894 6.420811 7.942123 7.768187 4.752871 23 C 7.360570 5.196233 4.986565 14.383584 4.326882 24 C 2.448881 6.707888 8.676381 5.391769 5.483907 25 C 6.430233 1.323550 1.353589 11.829804 4.039283 26 C 3.734634 7.908857 9.797692 4.832220 6.781076 27 C 2.827771 6.492946 8.628791 4.832618 5.528855 28 C 4.870018 8.770213 10.740938 3.509772 7.875780 29 C 4.211877 7.512620 9.682190 3.509991 6.822321 30 C 5.063325 8.595649 10.690704 2.592111 7.896359 31 C 6.457771 9.729979 11.842402 1.163507 9.212521 32 H 3.327925 4.925528 5.933022 10.929879 2.141533 33 H 2.997217 2.717275 4.209216 9.414366 2.165402 34 H 4.020354 3.298786 3.917583 11.044436 2.202765 35 H 2.764024 5.292034 7.051124 9.268230 2.818815 36 H 4.039423 5.459978 6.747367 11.021170 2.763027 37 H 3.252526 6.374581 7.829934 10.138490 3.497047 38 H 3.751701 1.945940 4.034379 9.612798 1.929711 39 H 5.198542 3.498033 4.753686 11.357115 2.708861 40 H 7.576365 5.866060 5.271767 15.004212 4.724331 41 H 7.518580 5.170311 5.458708 13.820471 4.711520 42 H 6.401215 3.227051 2.154067 12.969343 3.907838 43 H 3.358744 7.255683 8.681537 7.738356 5.766001 44 H 7.142041 2.102564 2.149592 12.017206 4.873375 45 H 4.093716 8.330626 10.071035 5.636206 7.081813 46 H 2.451906 5.724616 7.913647 5.653691 4.736415 47 H 5.836861 9.731893 11.644267 3.490803 8.861383 48 H 4.845710 7.640565 9.859532 3.491151 7.146734 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610508 4.890130 18 C 3.665093 4.402275 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674404 6.151395 21 C 4.803388 2.523904 3.401653 5.991372 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183851 6.521675 24 C 4.924325 5.525287 6.981922 5.317983 3.577938 25 C 5.570151 3.465558 4.006148 6.469608 6.135780 26 C 6.153826 6.678327 8.287730 6.582860 4.722097 27 C 5.200117 5.759647 6.970128 5.365718 4.115426 28 C 7.343974 7.804657 9.381877 7.655482 5.970183 29 C 6.561703 7.031608 8.235465 6.632381 5.500953 30 C 7.521939 7.961398 9.361823 7.679717 6.298334 31 C 8.895119 9.283977 10.655549 8.982843 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617628 34 H 2.745128 1.088800 2.861435 4.219293 3.075416 35 H 2.163787 4.186896 3.522904 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442139 37 H 2.165134 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785471 3.728874 39 H 3.744756 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638174 6.479277 41 H 5.623025 5.705321 3.426524 5.378747 7.006464 42 H 4.968739 2.862451 3.710874 6.238016 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798240 7.183161 6.978521 45 H 6.339611 6.865945 8.569700 6.883044 4.849194 46 H 4.546127 5.144306 6.109910 4.615899 3.708378 47 H 8.285434 8.716937 10.374164 8.627447 6.868295 48 H 7.026933 7.458828 8.474961 6.967886 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438155 4.091343 6.838639 4.145984 4.710850 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880097 7.709289 1.467750 9.231644 9.085138 25 C 4.601337 4.081847 7.278756 5.196790 4.729755 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052215 7.459983 2.478454 9.349473 8.834830 28 C 10.292104 10.056604 3.777494 11.648703 11.439539 29 C 9.368402 8.618607 3.758438 10.645420 9.979153 30 C 10.413021 9.855469 4.267171 11.730547 11.230192 31 C 11.752562 11.064293 5.695749 13.053174 12.426115 32 H 2.755112 3.855742 4.315420 3.988774 4.828910 33 H 4.123288 4.468837 3.610840 5.446873 5.718831 34 H 2.909495 4.161983 4.710922 4.189725 5.156942 35 H 4.552312 3.809463 4.074757 5.574079 4.968770 36 H 3.364318 2.985236 5.339778 4.150934 3.836326 37 H 4.554221 4.615821 4.323932 5.523076 5.571906 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346058 4.591618 7.107770 3.979105 5.090582 43 H 7.566524 8.278676 2.219612 8.920997 9.547908 44 H 5.482125 4.606847 7.994546 5.956910 5.141098 45 H 9.245340 9.484008 2.740933 10.617534 10.833431 46 H 7.273096 6.486969 2.665758 8.524211 7.850019 47 H 11.233631 11.093890 4.655401 12.600029 12.476179 48 H 9.695552 8.687900 4.628098 10.914042 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711871 8.834451 0.000000 24 C 7.857921 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229563 7.998828 0.000000 26 C 8.954542 3.030227 11.058678 1.403574 9.168588 27 C 7.979781 3.768085 9.669155 1.403586 7.765810 28 C 10.001047 4.411827 12.147704 2.425106 10.003185 29 C 9.135289 4.951213 10.891636 2.425923 8.729814 30 C 10.085389 5.212707 12.075194 2.799659 9.806317 31 C 11.320475 6.617608 13.334538 4.228263 10.891833 32 H 4.797428 4.233918 4.856192 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628403 3.889822 34 H 2.645931 4.495236 5.140688 5.978543 4.132535 35 H 6.304378 4.871085 5.720401 4.863596 6.451918 36 H 5.961858 5.803231 4.323611 6.375080 6.415187 37 H 6.875986 4.698002 5.949088 5.370875 7.496783 38 H 3.671572 5.579673 5.076558 5.535315 3.129973 39 H 4.555898 7.206190 3.375134 7.309504 4.105559 40 H 4.635731 8.529855 2.164046 9.964685 5.930759 41 H 5.521449 9.389666 2.146654 9.745896 5.205960 42 H 1.080770 6.920709 4.803158 8.245143 3.149570 43 H 7.583067 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778042 8.577849 1.081206 45 H 9.134315 2.739034 11.322259 2.164496 9.572890 46 H 7.321215 4.028629 8.747727 2.148060 6.997957 47 H 10.884290 5.077075 13.148075 3.409861 10.945886 48 H 9.437063 5.892748 11.026523 3.411013 8.802539 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729706 4.906735 6.822986 6.145786 7.004449 34 H 7.021963 6.424149 8.241419 7.736854 8.559421 35 H 6.186998 4.660419 7.124842 5.841008 6.979146 36 H 7.660835 6.339999 8.715111 7.573963 8.679951 37 H 6.510594 5.574498 7.607206 6.818781 7.744351 38 H 6.873965 5.161452 7.720607 6.237170 7.446338 39 H 8.703659 6.880742 9.574880 7.945429 9.240759 40 H 11.149285 10.189558 12.374639 11.513540 12.544624 41 H 11.132864 9.363532 12.047629 10.425981 11.728995 42 H 9.277086 8.527526 10.405588 9.741032 10.619092 43 H 2.927946 4.311004 4.259806 5.312148 5.292812 44 H 9.750273 8.194457 10.476569 9.039915 10.153695 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319147 3.301867 0.000000 34 H 9.922261 2.578393 1.778530 0.000000 35 H 8.218467 3.061681 4.287971 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520645 1.775697 37 H 9.050311 2.484129 4.905695 4.855741 1.774315 38 H 8.611333 4.033207 2.565759 3.473827 3.486037 39 H 10.380498 4.308756 4.507654 4.621859 3.489779 40 H 13.894237 4.521065 6.126064 4.663043 6.454487 41 H 12.859141 5.806977 6.570259 6.160506 5.525884 42 H 11.902039 4.726175 3.641572 2.544433 6.711313 43 H 6.626889 5.172553 4.590398 5.260761 5.933790 44 H 11.144839 6.857486 4.779712 5.184144 7.047411 45 H 4.583158 6.842913 5.942483 7.045519 6.646672 46 H 4.597876 5.562343 4.407754 5.911518 3.817295 47 H 2.673531 8.957459 7.718419 9.087694 8.140894 48 H 2.673378 8.041152 6.631897 8.262766 6.066163 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131072 4.670170 2.395802 0.000000 40 H 4.963726 6.182560 6.006874 4.954178 0.000000 41 H 4.503584 6.272921 4.732643 2.501318 4.303077 42 H 6.195796 7.015676 4.496998 5.225850 4.232047 43 H 6.849296 5.675184 6.556676 8.260949 9.374987 44 H 7.091294 8.242623 3.648787 4.462445 6.722096 45 H 7.969810 6.712232 7.409277 9.222959 11.206601 46 H 5.513256 4.975196 4.239816 5.852973 9.414981 47 H 9.700041 8.515759 8.756409 10.637373 13.289666 48 H 7.821482 7.238549 6.321527 7.909398 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990848 0.000000 43 H 10.432563 7.585267 0.000000 44 H 5.411261 4.166685 9.274850 0.000000 45 H 11.589527 9.336310 2.281887 10.236932 0.000000 46 H 8.334114 7.931644 4.777180 7.398105 4.298750 47 H 13.104855 11.244239 4.716770 11.428419 2.459644 48 H 10.351441 10.131985 6.331947 8.992234 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056143128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513494770 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2799 2578. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001411 -0.000001709 -0.000001131 2 9 0.000000889 -0.000001140 0.000000991 3 9 -0.000000694 0.000000903 0.000002542 4 8 -0.000000563 0.000000905 0.000000725 5 7 0.000000129 -0.000000196 0.000002071 6 7 0.000000253 -0.000000285 -0.000001459 7 7 -0.000000135 0.000000130 0.000002680 8 7 -0.000000066 -0.000000639 0.000004035 9 7 -0.000000653 0.000001144 -0.000003296 10 6 -0.000000288 0.000000205 0.000000426 11 6 0.000000107 -0.000000435 -0.000000695 12 6 0.000000303 -0.000000741 0.000001084 13 6 -0.000000281 0.000000189 0.000001353 14 6 -0.000000416 0.000000678 -0.000001176 15 6 0.000000308 -0.000000508 -0.000001268 16 6 0.000000436 -0.000000235 0.000000929 17 6 -0.000000629 0.000001115 0.000001625 18 6 0.000000757 -0.000000570 -0.000001540 19 6 0.000000030 -0.000000147 0.000001716 20 6 -0.000000868 0.000001354 0.000001836 21 6 0.000000701 -0.000000886 0.000003257 22 6 0.000001003 -0.000001493 -0.000002037 23 6 -0.000000573 0.000000589 0.000002346 24 6 0.000000080 -0.000000363 -0.000002168 25 6 0.000000354 0.000000103 0.000003450 26 6 0.000000359 -0.000000761 -0.000002719 27 6 -0.000000338 0.000000424 -0.000001562 28 6 0.000000435 -0.000000279 -0.000003256 29 6 -0.000000520 0.000000949 -0.000002166 30 6 -0.000000189 0.000000397 -0.000002634 31 6 -0.000000808 0.000000828 -0.000002931 32 1 0.000000480 -0.000000736 -0.000000554 33 1 0.000000571 -0.000000811 0.000000813 34 1 0.000000970 -0.000001243 0.000001118 35 1 -0.000000733 0.000001024 -0.000001281 36 1 -0.000000572 0.000000820 -0.000000884 37 1 -0.000000201 0.000000303 -0.000002038 38 1 -0.000000540 0.000000745 0.000001203 39 1 -0.000001189 0.000001598 0.000001242 40 1 0.000000442 -0.000000635 0.000001892 41 1 -0.000001409 0.000001980 0.000002188 42 1 0.000001010 -0.000001506 0.000002999 43 1 0.000001383 -0.000002098 -0.000002184 44 1 -0.000000585 0.000000747 0.000004115 45 1 0.000001044 -0.000001390 -0.000002942 46 1 -0.000000653 0.000000887 -0.000001401 47 1 0.000000525 -0.000000743 -0.000003461 48 1 -0.000001076 0.000001533 -0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004115 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000082 Search for a local minimum. Step number 208 out of a maximum of 270 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 208 DE= -2.73D-12 DEPred=-8.51D-12 R= 3.20D-01 Trust test= 3.20D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.93742698D-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: 0.28230 0.71770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.619236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634598 2.626970 2 9 0 -3.562401 -1.015001 1.752419 3 9 0 -6.953962 -0.905612 -1.479326 4 8 0 -0.769886 0.274428 -1.204633 5 7 0 -2.137350 1.986084 0.763351 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854324 2.696421 -0.350210 8 7 0 -3.725103 3.485999 0.631382 9 7 0 8.612479 0.930556 -1.744893 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583187 0.304557 12 6 0 -1.380411 0.793585 1.067050 13 6 0 -2.971691 -0.418610 -0.466270 14 6 0 -0.802349 -2.536701 -0.889503 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801760 0.468430 17 6 0 -3.417883 -0.209601 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972017 0.160026 20 6 0 -4.752574 -0.369362 -2.133834 21 6 0 -3.259351 2.458860 1.324985 22 6 0 2.411236 -1.234802 2.402463 23 6 0 -5.660627 -0.748167 -1.155028 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835250 3.584360 -0.383847 26 6 0 5.139126 -0.645830 1.221785 27 6 0 3.981913 -0.108069 -0.832026 28 6 0 6.341863 -0.258883 0.652613 29 6 0 5.179302 0.280041 -1.412977 30 6 0 6.366934 0.207633 -0.670672 31 6 0 7.604548 0.605901 -1.262789 32 1 0 -1.531694 -2.009324 1.068486 33 1 0 -0.329683 1.063317 1.196403 34 1 0 -1.763216 0.383643 2.000266 35 1 0 -0.133371 -2.135611 -1.652292 36 1 0 -1.793939 -2.674859 -1.328524 37 1 0 -0.424948 -3.511912 -0.571102 38 1 0 -0.984560 1.224255 -1.279145 39 1 0 -2.686337 0.080443 -2.518307 40 1 0 -5.988809 -1.266219 0.920307 41 1 0 -5.089212 -0.205164 -3.151714 42 1 0 -3.685200 2.035959 2.223802 43 1 0 3.094480 -1.210508 3.240058 44 1 0 -2.900075 4.327751 -1.166262 45 1 0 5.136996 -1.019433 2.240752 46 1 0 3.056246 -0.054358 -1.394954 47 1 0 7.263711 -0.320132 1.221976 48 1 0 5.202757 0.640906 -2.436299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546383 4.266723 6.301646 0.000000 5 N 4.998366 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332402 8.686939 3.058258 4.819716 7 N 5.870432 4.594913 6.344750 2.787847 1.350815 8 N 7.094311 4.641357 5.845243 4.734812 2.188177 9 N 9.345412 12.815774 15.676610 9.420783 11.088924 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593836 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112568 6.391454 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983364 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590309 18 C 2.536819 6.254460 9.944074 4.298828 5.637182 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883529 3.513154 5.730094 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040680 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078321 5.079524 6.601715 25 C 7.016876 5.123134 6.190615 3.986862 2.087489 26 C 4.703081 8.725504 12.393799 6.453743 7.751402 27 C 4.966722 8.026117 10.984008 4.781708 6.661538 28 C 6.077430 9.993785 13.481186 7.369584 8.772069 29 C 6.285474 9.386919 12.191237 5.952838 7.821789 30 C 6.759674 10.293585 13.391769 7.157078 8.805802 31 C 8.184272 11.679879 14.638367 8.381194 10.045633 32 H 2.797565 2.362248 6.091840 3.311034 4.052557 33 H 3.242709 3.883172 7.410619 2.565366 2.075257 34 H 3.292176 2.292313 6.380720 3.357084 2.058581 35 H 4.400369 4.960451 6.932768 2.532555 5.180698 36 H 4.822499 3.921071 5.456997 3.124472 5.120377 37 H 3.893427 4.634320 7.088419 3.854440 5.911095 38 H 5.145701 4.566170 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779746 3.089601 5.748982 4.832827 2.128672 43 H 2.449532 6.823881 11.105707 6.074013 6.612437 44 H 7.958813 6.123918 6.627224 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959598 8.008243 46 H 4.892907 7.391568 10.046692 3.844946 5.982903 47 H 6.781244 10.861350 14.483855 8.413122 9.690662 48 H 7.109331 9.854714 12.292003 6.109319 8.119387 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984066 2.255388 0.000000 9 N 7.602850 10.705950 12.821579 0.000000 10 C 3.190638 2.945205 4.382875 10.306596 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570213 2.419505 3.596732 10.381889 1.549781 13 C 4.631072 3.311404 4.125341 11.732353 1.531776 14 C 3.005326 5.364984 6.865020 10.069386 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151339 4.295949 12.857706 2.570216 17 C 5.440478 3.593330 4.419222 12.084300 2.544848 18 C 1.375787 5.981901 7.792358 6.859242 4.381875 19 C 6.831902 5.041405 4.743088 14.145608 3.860762 20 C 6.782831 4.580414 4.854475 13.433752 3.839953 21 C 6.063987 2.199277 1.324018 12.357193 3.507059 22 C 2.314894 6.420804 7.942125 7.768188 4.752868 23 C 7.360571 5.196236 4.986549 14.383588 4.326882 24 C 2.448881 6.707910 8.676411 5.391770 5.483914 25 C 6.430249 1.323550 1.353589 11.829861 4.039280 26 C 3.734635 7.908865 9.797711 4.832220 6.781080 27 C 2.827769 6.492994 8.628846 4.832619 5.528871 28 C 4.870018 8.770231 10.740968 3.509772 7.875786 29 C 4.211876 7.512673 9.682252 3.509991 6.822338 30 C 5.063325 8.595687 10.690755 2.592111 7.896372 31 C 6.457771 9.730022 11.842460 1.163507 9.212534 32 H 3.327924 4.925528 5.933016 10.929878 2.141533 33 H 2.997241 2.717272 4.209217 9.414410 2.165401 34 H 4.020373 3.298785 3.917583 11.044472 2.202767 35 H 2.764020 5.292034 7.051113 9.268217 2.818814 36 H 4.039419 5.459981 6.747355 11.021157 2.763029 37 H 3.252513 6.374582 7.829926 10.138461 3.497047 38 H 3.751709 1.945940 4.034375 9.612821 1.929712 39 H 5.198542 3.498032 4.753671 11.357116 2.708862 40 H 7.576369 5.866063 5.271756 15.004223 4.724331 41 H 7.518579 5.170311 5.458689 13.820468 4.711520 42 H 6.401234 3.227051 2.154068 12.969401 3.907832 43 H 3.358744 7.255672 8.681537 7.738359 5.765996 44 H 7.142056 2.102564 2.149592 12.017264 4.873372 45 H 4.093719 8.330618 10.071037 5.636205 7.081812 46 H 2.451903 5.724681 7.913714 5.653692 4.736437 47 H 5.836862 9.731903 11.644290 3.490803 8.861387 48 H 4.845707 7.640635 9.859610 3.491151 7.146755 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486602 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852874 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151394 21 C 4.803385 2.523904 3.401643 5.991364 5.400269 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183843 6.521675 24 C 4.924325 5.525309 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678339 8.287732 6.582860 4.722098 27 C 5.200115 5.759686 6.970138 5.365698 4.115425 28 C 7.343975 7.804676 9.381881 7.655478 5.970184 29 C 6.561701 7.031650 8.235475 6.632361 5.500952 30 C 7.521938 7.961430 9.361830 7.679705 6.298334 31 C 8.895119 9.284012 10.655557 8.982829 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861437 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881855 2.131041 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638165 6.479279 41 H 5.623024 5.705320 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710861 6.238006 5.567081 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339614 6.865945 8.569700 6.883053 4.849197 46 H 4.546124 5.144356 6.109923 4.615871 3.708376 47 H 8.285436 8.716950 10.374166 8.627448 6.868296 48 H 7.026930 7.458879 8.474975 6.967860 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091330 6.838657 4.145974 4.710837 22 C 6.647815 7.242810 1.373359 8.010554 8.523330 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709289 1.467750 9.231649 9.085137 25 C 4.601333 4.081838 7.278767 5.196786 4.729747 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052226 7.459987 2.478453 9.349481 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368414 8.618611 3.758438 10.645428 9.979154 30 C 10.413031 9.855471 4.267171 11.730555 11.230192 31 C 11.752572 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610857 5.446873 5.718830 34 H 2.909498 4.161984 4.710937 4.189727 5.156944 35 H 4.552302 3.809453 4.074757 5.574068 4.968757 36 H 3.364307 2.985235 5.339776 4.150922 3.836322 37 H 4.554217 4.615819 4.323925 5.523071 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591603 7.107790 3.979088 5.090565 43 H 7.566526 8.278672 2.219612 8.921000 9.547905 44 H 5.482122 4.606839 7.994556 5.956907 5.141091 45 H 9.245343 9.484005 2.740934 10.617536 10.833429 46 H 7.273110 6.486975 2.665758 8.524220 7.850022 47 H 11.233636 11.093888 4.655401 12.600034 12.476177 48 H 9.695566 8.687906 4.628098 10.914052 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857951 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229557 7.998853 0.000000 26 C 8.954561 3.030226 11.058679 1.403573 9.168600 27 C 7.979833 3.768086 9.669159 1.403586 7.765861 28 C 10.001076 4.411828 12.147705 2.425106 10.003208 29 C 9.135347 4.951215 10.891640 2.425923 8.729873 30 C 10.085437 5.212708 12.075197 2.799659 9.806362 31 C 11.320528 6.617610 13.334542 4.228263 10.891884 32 H 4.797423 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628430 3.889821 34 H 2.645932 4.495239 5.140690 5.978565 4.132535 35 H 6.304371 4.871090 5.720387 4.863591 6.451912 36 H 5.961847 5.803233 4.323601 6.375075 6.415183 37 H 6.875980 4.698006 5.949083 5.370860 7.496779 38 H 3.671569 5.579662 5.076559 5.535323 3.129969 39 H 4.555887 7.206184 3.375134 7.309503 4.105549 40 H 4.635722 8.529860 2.164046 9.964691 5.930756 41 H 5.521435 9.389662 2.146654 9.745893 5.205951 42 H 1.080770 6.920717 4.803140 8.245175 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778037 8.577872 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572885 46 H 7.321278 4.028630 8.747732 2.148060 6.998024 47 H 10.884313 5.077075 13.148076 3.409861 10.945901 48 H 9.437134 5.892749 11.026527 3.411013 8.802615 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906784 6.823009 6.145837 7.004487 34 H 7.021977 6.424186 8.241439 7.736894 8.559452 35 H 6.187001 4.660400 7.124841 5.840988 6.979135 36 H 7.660836 6.339983 8.715109 7.573946 8.679940 37 H 6.510590 5.574465 7.607195 6.818745 7.744326 38 H 6.873965 5.161478 7.720613 6.237199 7.446356 39 H 8.703655 6.880744 9.574877 7.945431 9.240759 40 H 11.149291 10.189567 12.374645 11.513550 12.544633 41 H 11.132860 9.363530 12.047625 10.425978 11.728992 42 H 9.277109 8.527577 10.405620 9.741089 10.619141 43 H 2.927946 4.311007 4.259807 5.312152 5.292815 44 H 9.750283 8.194509 10.476590 9.039976 10.153740 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319188 3.301866 0.000000 34 H 9.922295 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287977 4.726967 0.000000 36 H 9.954862 2.501473 4.742706 4.520644 1.775697 37 H 9.050284 2.484130 4.905698 4.855743 1.774315 38 H 8.611354 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308760 4.507652 4.621860 3.489772 40 H 13.894247 4.521066 6.126064 4.663045 6.454476 41 H 12.859138 5.806981 6.570257 6.160507 5.525871 42 H 11.902093 4.726168 3.641576 2.544433 6.711303 43 H 6.626892 5.172554 4.590392 5.260761 5.933795 44 H 11.144891 6.857484 4.779710 5.184143 7.047405 45 H 4.583157 6.842917 5.942482 7.045521 6.646684 46 H 4.597876 5.562339 4.407817 5.911563 3.817263 47 H 2.673530 8.957459 7.718434 9.087709 8.140897 48 H 2.673378 8.041149 6.631957 8.262813 6.066134 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670171 2.395803 0.000000 40 H 4.963712 6.182554 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303077 42 H 6.195780 7.015668 4.496994 5.225837 4.232031 43 H 6.849299 5.675189 6.556663 8.260942 9.374992 44 H 7.091291 8.242620 3.648785 4.462436 6.722094 45 H 7.969819 6.712242 7.409268 9.222955 11.206605 46 H 5.513232 4.975151 4.239856 5.852978 9.414991 47 H 9.700042 8.515754 8.756410 10.637370 13.289672 48 H 7.821459 7.238503 6.321566 7.909403 11.838711 41 42 43 44 45 41 H 0.000000 42 H 5.990830 0.000000 43 H 10.432559 7.585274 0.000000 44 H 5.411252 4.166685 9.274840 0.000000 45 H 11.589523 9.336319 2.281883 10.236925 0.000000 46 H 8.334113 7.931703 4.777183 7.398172 4.298749 47 H 13.104850 11.244265 4.716770 11.428432 2.459644 48 H 10.351439 10.132053 6.331951 8.992314 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053935012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511286243 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3299 2899. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001169 -0.000001702 -0.000001403 2 9 0.000000815 -0.000001152 0.000000983 3 9 -0.000000613 0.000000899 0.000002600 4 8 -0.000000558 0.000000754 0.000000557 5 7 0.000000436 -0.000000535 0.000002204 6 7 0.000000026 -0.000000191 -0.000001317 7 7 -0.000000202 0.000000210 0.000002569 8 7 0.000000299 -0.000000395 0.000003884 9 7 -0.000000760 0.000001165 -0.000003266 10 6 0.000000042 0.000000043 0.000000557 11 6 0.000000224 -0.000000215 -0.000000528 12 6 0.000000480 -0.000000722 0.000001155 13 6 -0.000000142 0.000000288 0.000001095 14 6 -0.000000368 0.000000557 -0.000001233 15 6 0.000000459 -0.000000580 -0.000001136 16 6 0.000000197 -0.000000364 0.000001379 17 6 -0.000000863 0.000001105 0.000001342 18 6 0.000000513 -0.000000685 -0.000001831 19 6 0.000000044 -0.000000141 0.000001747 20 6 -0.000000954 0.000001315 0.000001975 21 6 0.000000529 -0.000000840 0.000003101 22 6 0.000001115 -0.000001542 -0.000001821 23 6 -0.000000513 0.000000707 0.000002046 24 6 0.000000225 -0.000000308 -0.000002123 25 6 -0.000000187 0.000000176 0.000003657 26 6 0.000000608 -0.000000773 -0.000002691 27 6 -0.000000361 0.000000555 -0.000001862 28 6 0.000000316 -0.000000380 -0.000003056 29 6 -0.000000586 0.000000925 -0.000002100 30 6 -0.000000251 0.000000463 -0.000002716 31 6 -0.000000662 0.000000800 -0.000002967 32 1 0.000000492 -0.000000706 -0.000000580 33 1 0.000000532 -0.000000779 0.000000854 34 1 0.000000901 -0.000001307 0.000001078 35 1 -0.000000727 0.000001039 -0.000001280 36 1 -0.000000586 0.000000823 -0.000000885 37 1 -0.000000231 0.000000349 -0.000002033 38 1 -0.000000573 0.000000797 0.000001258 39 1 -0.000001112 0.000001579 0.000001299 40 1 0.000000434 -0.000000635 0.000001922 41 1 -0.000001399 0.000001971 0.000002207 42 1 0.000000994 -0.000001478 0.000003028 43 1 0.000001496 -0.000002074 -0.000002119 44 1 -0.000000537 0.000000706 0.000004113 45 1 0.000001018 -0.000001435 -0.000002935 46 1 -0.000000628 0.000000899 -0.000001378 47 1 0.000000545 -0.000000765 -0.000003454 48 1 -0.000001101 0.000001579 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000021 Search for a local minimum. Step number 209 out of a maximum of 270 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 209 DE= -9.09D-13 DEPred=-2.62D-11 R= 3.47D-02 Trust test= 3.47D-02 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.56563387D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 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0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 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 0.000027 0.000004 NO Predicted change in Energy=-4.910158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634629 2.626966 2 9 0 -3.562397 -1.014985 1.752427 3 9 0 -6.953971 -0.905599 -1.479303 4 8 0 -0.769888 0.274403 -1.204650 5 7 0 -2.137329 1.986084 0.763330 6 7 0 1.555952 -1.069002 0.257763 7 7 0 -1.854306 2.696409 -0.350239 8 7 0 -3.725066 3.486017 0.631367 9 7 0 8.612461 0.930611 -1.744873 10 6 0 -1.497531 -0.216586 -0.102439 11 6 0 -0.873337 -1.583198 0.304557 12 6 0 -1.380397 0.793581 1.067034 13 6 0 -2.971692 -0.418616 -0.466269 14 6 0 -0.802357 -2.536721 -0.889498 15 6 0 0.488935 -1.406949 0.914054 16 6 0 -3.934270 -0.801751 0.468439 17 6 0 -3.417890 -0.209615 -1.772298 18 6 0 2.655408 -0.964877 1.078217 19 6 0 -5.274559 -0.972002 0.160042 20 6 0 -4.752583 -0.369370 -2.133826 21 6 0 -3.259319 2.458877 1.324973 22 6 0 2.411234 -1.234829 2.402461 23 6 0 -5.660634 -0.748160 -1.155012 24 6 0 3.942448 -0.572230 0.492005 25 6 0 -2.835222 3.584359 -0.383872 26 6 0 5.139122 -0.645855 1.221779 27 6 0 3.981899 -0.108032 -0.832010 28 6 0 6.341857 -0.258894 0.652612 29 6 0 5.179286 0.280092 -1.412957 30 6 0 6.366921 0.207661 -0.670660 31 6 0 7.604533 0.605943 -1.262772 32 1 0 -1.531700 -2.009329 1.068488 33 1 0 -0.329667 1.063306 1.196381 34 1 0 -1.763202 0.383647 2.000254 35 1 0 -0.133375 -2.135639 -1.652287 36 1 0 -1.793947 -2.674874 -1.328520 37 1 0 -0.424964 -3.511932 -0.571090 38 1 0 -0.984556 1.224231 -1.279167 39 1 0 -2.686344 0.080417 -2.518312 40 1 0 -5.988810 -1.266193 0.920328 41 1 0 -5.089225 -0.205178 -3.151706 42 1 0 -3.685164 2.035988 2.223797 43 1 0 3.094479 -1.210540 3.240055 44 1 0 -2.900047 4.327745 -1.166293 45 1 0 5.136996 -1.019489 2.240735 46 1 0 3.056229 -0.054303 -1.394931 47 1 0 7.263709 -0.320162 1.221967 48 1 0 5.202736 0.640987 -2.436268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546397 4.266724 6.301645 0.000000 5 N 4.998381 3.466344 6.049072 2.944943 0.000000 6 N 2.562184 5.332395 8.686938 3.058254 4.819697 7 N 5.870450 4.594913 6.344748 2.787847 1.350815 8 N 7.094325 4.641363 5.845259 4.734817 2.188177 9 N 9.345411 12.815756 15.676607 9.420771 11.088873 10 C 3.816030 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373022 2.395640 3.814174 12 C 3.593851 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391462 2.828920 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293326 16 C 5.234480 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254451 9.944073 4.298831 5.637167 19 C 6.553963 2.338598 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883541 3.513160 5.730106 4.167515 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809514 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078319 5.079521 6.601688 25 C 7.016894 5.123136 6.190621 3.986865 2.087490 26 C 4.703081 8.725496 12.393798 6.453745 7.751388 27 C 4.966721 8.026100 10.984005 4.781694 6.661485 28 C 6.077430 9.993774 13.481185 7.369582 8.772046 29 C 6.285473 9.386901 12.191235 5.952823 7.821732 30 C 6.759673 10.293569 13.391767 7.157069 8.805759 31 C 8.184271 11.679862 14.638364 8.381183 10.045585 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242728 3.883171 7.410619 2.565368 2.075257 34 H 3.292187 2.292311 6.380718 3.357084 2.058581 35 H 4.400360 4.960458 6.932782 2.532554 5.180699 36 H 4.822493 3.921082 5.457007 3.124465 5.120379 37 H 3.893413 4.634324 7.088424 3.854440 5.911095 38 H 5.145717 4.566170 6.341147 0.976631 2.465989 39 H 6.426539 4.495174 4.501601 2.331554 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779756 3.089612 5.748999 4.832832 2.128672 43 H 2.449533 6.823875 11.105705 6.074025 6.612442 44 H 7.958831 6.123920 6.627229 4.579151 3.128667 45 H 4.435731 8.713088 12.650817 6.959606 8.008246 46 H 4.892906 7.391548 10.046688 3.844922 5.982836 47 H 6.781244 10.861341 14.483854 8.413124 9.690647 48 H 7.109330 9.854693 12.292000 6.109297 8.119315 6 7 8 9 10 6 N 0.000000 7 N 5.116429 0.000000 8 N 6.984048 2.255387 0.000000 9 N 7.602850 10.705898 12.821512 0.000000 10 C 3.190630 2.945205 4.382881 10.306580 0.000000 11 C 2.483552 4.439155 5.825470 10.024957 1.556565 12 C 3.570194 2.419505 3.596733 10.381850 1.549781 13 C 4.631068 3.311403 4.125352 11.732342 1.531777 14 C 3.005333 5.364982 6.865029 10.069402 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500758 4.151338 4.295959 12.857694 2.570217 17 C 5.440477 3.593330 4.419237 12.084296 2.544849 18 C 1.375787 5.981891 7.792340 6.859242 4.381871 19 C 6.831898 5.041403 4.743101 14.145598 3.860762 20 C 6.782831 4.580413 4.854492 13.433750 3.839953 21 C 6.063968 2.199276 1.324018 12.357132 3.507064 22 C 2.314894 6.420811 7.942123 7.768187 4.752871 23 C 7.360570 5.196234 4.986565 14.383583 4.326882 24 C 2.448881 6.707887 8.676379 5.391769 5.483906 25 C 6.430232 1.323550 1.353589 11.829800 4.039283 26 C 3.734634 7.908856 9.797692 4.832220 6.781076 27 C 2.827771 6.492941 8.628787 4.832618 5.528853 28 C 4.870018 8.770212 10.740938 3.509772 7.875780 29 C 4.211877 7.512615 9.682185 3.509990 6.822319 30 C 5.063325 8.595645 10.690701 2.592111 7.896358 31 C 6.457771 9.729975 11.842398 1.163507 9.212519 32 H 3.327925 4.925528 5.933022 10.929879 2.141533 33 H 2.997216 2.717275 4.209216 9.414364 2.165402 34 H 4.020354 3.298785 3.917583 11.044434 2.202766 35 H 2.764025 5.292034 7.051123 9.268231 2.818815 36 H 4.039423 5.459978 6.747367 11.021171 2.763027 37 H 3.252527 6.374581 7.829933 10.138492 3.497047 38 H 3.751700 1.945939 4.034378 9.612795 1.929712 39 H 5.198541 3.498033 4.753686 11.357114 2.708861 40 H 7.576365 5.866061 5.271767 15.004211 4.724331 41 H 7.518580 5.170311 5.458708 13.820470 4.711520 42 H 6.401215 3.227051 2.154068 12.969340 3.907838 43 H 3.358744 7.255683 8.681537 7.738356 5.766001 44 H 7.142040 2.102564 2.149592 12.017201 4.873374 45 H 4.093716 8.330628 10.071037 5.636206 7.081813 46 H 2.451907 5.724610 7.913641 5.653691 4.736413 47 H 5.836861 9.731893 11.644268 3.490803 8.861383 48 H 4.845710 7.640558 9.859525 3.491151 7.146732 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610507 4.890130 18 C 3.665093 4.402275 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674403 6.151395 21 C 4.803388 2.523904 3.401653 5.991372 5.400266 22 C 3.912923 4.502697 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183850 6.521675 24 C 4.924325 5.525286 6.981922 5.317984 3.577938 25 C 5.570151 3.465557 4.006148 6.469607 6.135780 26 C 6.153826 6.678327 8.287729 6.582860 4.722097 27 C 5.200117 5.759644 6.970127 5.365719 4.115426 28 C 7.343974 7.804657 9.381877 7.655482 5.970183 29 C 6.561703 7.031605 8.235464 6.632383 5.500953 30 C 7.521939 7.961396 9.361822 7.679718 6.298334 31 C 8.895119 9.283975 10.655548 8.982844 7.708570 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617628 34 H 2.745128 1.088800 2.861436 4.219293 3.075416 35 H 2.163787 4.186896 3.522904 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728874 39 H 3.744756 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638174 6.479277 41 H 5.623025 5.705321 3.426524 5.378746 7.006463 42 H 4.968739 2.862451 3.710873 6.238016 5.567077 43 H 4.949706 5.363119 7.152791 5.830720 3.498245 44 H 6.419517 4.448303 4.798240 7.183161 6.978521 45 H 6.339610 6.865946 8.569700 6.883043 4.849194 46 H 4.546127 5.144301 6.109908 4.615902 3.708378 47 H 8.285434 8.716938 10.374164 8.627447 6.868295 48 H 7.026933 7.458824 8.474960 6.967889 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385810 2.786106 7.982948 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438155 4.091342 6.838638 4.145984 4.710850 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880097 7.709289 1.467750 9.231643 9.085137 25 C 4.601337 4.081847 7.278755 5.196790 4.729755 26 C 9.105947 9.076191 2.508231 10.472746 10.449037 27 C 8.052214 7.459982 2.478454 9.349472 8.834829 28 C 10.292104 10.056604 3.777494 11.648703 11.439539 29 C 9.368401 8.618606 3.758438 10.645419 9.979152 30 C 10.413021 9.855468 4.267171 11.730547 11.230191 31 C 11.752561 11.064292 5.695749 13.053173 12.426114 32 H 2.755112 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468837 3.610840 5.446873 5.718831 34 H 2.909495 4.161983 4.710921 4.189725 5.156942 35 H 4.552312 3.809463 4.074757 5.574079 4.968770 36 H 3.364318 2.985235 5.339778 4.150934 3.836326 37 H 4.554221 4.615820 4.323932 5.523076 5.571905 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346058 4.591617 7.107770 3.979104 5.090581 43 H 7.566524 8.278676 2.219612 8.920997 9.547908 44 H 5.482125 4.606847 7.994545 5.956910 5.141099 45 H 9.245340 9.484008 2.740933 10.617534 10.833431 46 H 7.273095 6.486967 2.665758 8.524209 7.850018 47 H 11.233631 11.093890 4.655401 12.600029 12.476179 48 H 9.695551 8.687898 4.628098 10.914040 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711871 8.834450 0.000000 24 C 7.857920 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229563 7.998826 0.000000 26 C 8.954542 3.030227 11.058677 1.403574 9.168588 27 C 7.979777 3.768085 9.669155 1.403586 7.765805 28 C 10.001046 4.411827 12.147703 2.425106 10.003184 29 C 9.135284 4.951213 10.891635 2.425923 8.729808 30 C 10.085387 5.212707 12.075193 2.799659 9.806314 31 C 11.320471 6.617608 13.334537 4.228263 10.891829 32 H 4.797428 4.233918 4.856192 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628401 3.889822 34 H 2.645931 4.495236 5.140688 5.978542 4.132535 35 H 6.304378 4.871086 5.720400 4.863597 6.451918 36 H 5.961857 5.803231 4.323610 6.375081 6.415187 37 H 6.875986 4.698002 5.949088 5.370876 7.496782 38 H 3.671572 5.579673 5.076559 5.535314 3.129972 39 H 4.555898 7.206190 3.375134 7.309504 4.105558 40 H 4.635731 8.529855 2.164046 9.964684 5.930759 41 H 5.521449 9.389666 2.146654 9.745896 5.205960 42 H 1.080770 6.920710 4.803157 8.245142 3.149570 43 H 7.583067 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778043 8.577847 1.081206 45 H 9.134318 2.739034 11.322259 2.164496 9.572892 46 H 7.321209 4.028628 8.747726 2.148060 6.997950 47 H 10.884291 5.077075 13.148075 3.409861 10.945886 48 H 9.437057 5.892747 11.026521 3.411013 8.802531 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729706 4.906731 6.822986 6.145782 7.004447 34 H 7.021964 6.424146 8.241418 7.736852 8.559419 35 H 6.186998 4.660421 7.124842 5.841010 6.979147 36 H 7.660835 6.340000 8.715111 7.573964 8.679951 37 H 6.510594 5.574501 7.607206 6.818783 7.744352 38 H 6.873965 5.161449 7.720607 6.237167 7.446336 39 H 8.703659 6.880741 9.574879 7.945428 9.240759 40 H 11.149285 10.189557 12.374638 11.513539 12.544623 41 H 11.132864 9.363531 12.047629 10.425980 11.728994 42 H 9.277087 8.527522 10.405588 9.741028 10.619090 43 H 2.927946 4.311004 4.259807 5.312148 5.292812 44 H 9.750273 8.194452 10.476567 9.039910 10.153691 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319144 3.301867 0.000000 34 H 9.922259 2.578393 1.778530 0.000000 35 H 8.218468 3.061681 4.287971 4.726965 0.000000 36 H 9.954874 2.501474 4.742704 4.520645 1.775697 37 H 9.050312 2.484129 4.905695 4.855741 1.774315 38 H 8.611330 4.033207 2.565758 3.473827 3.486037 39 H 10.380497 4.308756 4.507654 4.621859 3.489779 40 H 13.894236 4.521065 6.126064 4.663043 6.454487 41 H 12.859140 5.806977 6.570259 6.160506 5.525883 42 H 11.902036 4.726175 3.641572 2.544433 6.711312 43 H 6.626888 5.172553 4.590398 5.260761 5.933790 44 H 11.144834 6.857486 4.779711 5.184144 7.047411 45 H 4.583158 6.842913 5.942485 7.045520 6.646671 46 H 4.597876 5.562343 4.407749 5.911514 3.817298 47 H 2.673530 8.957458 7.718420 9.087695 8.140893 48 H 2.673378 8.041152 6.631892 8.262763 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131072 4.670170 2.395803 0.000000 40 H 4.963726 6.182560 6.006874 4.954178 0.000000 41 H 4.503584 6.272921 4.732644 2.501318 4.303077 42 H 6.195796 7.015676 4.496998 5.225849 4.232046 43 H 6.849296 5.675184 6.556676 8.260949 9.374986 44 H 7.091294 8.242623 3.648787 4.462445 6.722096 45 H 7.969809 6.712231 7.409278 9.222959 11.206601 46 H 5.513258 4.975201 4.239811 5.852972 9.414979 47 H 9.700040 8.515758 8.756409 10.637373 13.289666 48 H 7.821484 7.238552 6.321523 7.909397 11.838698 41 42 43 44 45 41 H 0.000000 42 H 5.990847 0.000000 43 H 10.432563 7.585267 0.000000 44 H 5.411261 4.166685 9.274850 0.000000 45 H 11.589527 9.336313 2.281889 10.236934 0.000000 46 H 8.334113 7.931639 4.777179 7.398097 4.298749 47 H 13.104855 11.244239 4.716770 11.428419 2.459645 48 H 10.351440 10.131979 6.331946 8.992226 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057013262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514364870 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001348 -0.000001708 -0.000001199 2 9 0.000000888 -0.000001152 0.000001029 3 9 -0.000000639 0.000000911 0.000002562 4 8 -0.000000534 0.000000844 0.000000699 5 7 0.000000195 -0.000000310 0.000002163 6 7 0.000000121 -0.000000294 -0.000001403 7 7 -0.000000107 0.000000214 0.000002543 8 7 0.000000075 -0.000000673 0.000004021 9 7 -0.000000729 0.000001126 -0.000003265 10 6 -0.000000200 0.000000179 0.000000434 11 6 0.000000176 -0.000000413 -0.000000651 12 6 0.000000380 -0.000000819 0.000001106 13 6 -0.000000210 0.000000225 0.000001332 14 6 -0.000000403 0.000000682 -0.000001180 15 6 0.000000340 -0.000000506 -0.000001281 16 6 0.000000332 -0.000000258 0.000001022 17 6 -0.000000713 0.000001117 0.000001502 18 6 0.000000768 -0.000000570 -0.000001628 19 6 0.000000008 -0.000000142 0.000001684 20 6 -0.000000901 0.000001341 0.000001879 21 6 0.000000529 -0.000000752 0.000003213 22 6 0.000001022 -0.000001511 -0.000001973 23 6 -0.000000572 0.000000603 0.000002305 24 6 0.000000115 -0.000000350 -0.000002164 25 6 0.000000199 0.000000129 0.000003531 26 6 0.000000369 -0.000000767 -0.000002715 27 6 -0.000000349 0.000000436 -0.000001597 28 6 0.000000403 -0.000000331 -0.000003128 29 6 -0.000000629 0.000000948 -0.000002195 30 6 -0.000000290 0.000000385 -0.000002609 31 6 -0.000000549 0.000000899 -0.000003045 32 1 0.000000473 -0.000000727 -0.000000558 33 1 0.000000570 -0.000000800 0.000000819 34 1 0.000000951 -0.000001244 0.000001108 35 1 -0.000000739 0.000001020 -0.000001277 36 1 -0.000000578 0.000000818 -0.000000886 37 1 -0.000000209 0.000000315 -0.000002039 38 1 -0.000000567 0.000000770 0.000001224 39 1 -0.000001165 0.000001595 0.000001247 40 1 0.000000450 -0.000000631 0.000001898 41 1 -0.000001401 0.000001978 0.000002192 42 1 0.000001031 -0.000001505 0.000002996 43 1 0.000001417 -0.000002096 -0.000002156 44 1 -0.000000569 0.000000723 0.000004121 45 1 0.000001048 -0.000001402 -0.000002948 46 1 -0.000000641 0.000000896 -0.000001397 47 1 0.000000556 -0.000000751 -0.000003459 48 1 -0.000001069 0.000001557 -0.000001876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000058 Search for a local minimum. Step number 210 out of a maximum of 270 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 210 DE= 1.96D-11 DEPred=-4.91D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.94496577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005629 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76816 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.149038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634562 2.626975 2 9 0 -3.562406 -1.015015 1.752411 3 9 0 -6.953949 -0.905628 -1.479353 4 8 0 -0.769884 0.274456 -1.204613 5 7 0 -2.137373 1.986086 0.763374 6 7 0 1.555965 -1.068991 0.257762 7 7 0 -1.854342 2.696435 -0.350178 8 7 0 -3.725149 3.485975 0.631393 9 7 0 8.612498 0.930494 -1.744917 10 6 0 -1.497535 -0.216560 -0.102419 11 6 0 -0.873327 -1.583173 0.304559 12 6 0 -1.380426 0.793590 1.067069 13 6 0 -2.971688 -0.418603 -0.466269 14 6 0 -0.802341 -2.536679 -0.889508 15 6 0 0.488944 -1.406917 0.914057 16 6 0 -3.934270 -0.801768 0.468422 17 6 0 -3.417875 -0.209587 -1.772299 18 6 0 2.655419 -0.964851 1.078217 19 6 0 -5.274553 -0.972033 0.160008 20 6 0 -4.752562 -0.369355 -2.133843 21 6 0 -3.259391 2.458839 1.324995 22 6 0 2.411238 -1.234771 2.402466 23 6 0 -5.660618 -0.748176 -1.155045 24 6 0 3.942464 -0.572230 0.491999 25 6 0 -2.835281 3.584359 -0.383821 26 6 0 5.139131 -0.645810 1.221788 27 6 0 3.981927 -0.108104 -0.832041 28 6 0 6.341871 -0.258877 0.652611 29 6 0 5.179319 0.279990 -1.412998 30 6 0 6.366947 0.207603 -0.670686 31 6 0 7.604565 0.605854 -1.262809 32 1 0 -1.531686 -2.009319 1.068486 33 1 0 -0.329701 1.063331 1.196427 34 1 0 -1.763231 0.383640 2.000282 35 1 0 -0.133369 -2.135579 -1.652297 36 1 0 -1.793931 -2.674842 -1.328526 37 1 0 -0.424931 -3.511889 -0.571114 38 1 0 -0.984563 1.224282 -1.279120 39 1 0 -2.686327 0.080470 -2.518302 40 1 0 -5.988807 -1.266247 0.920284 41 1 0 -5.089196 -0.205150 -3.151724 42 1 0 -3.685246 2.035922 2.223802 43 1 0 3.094481 -1.210471 3.240062 44 1 0 -2.900107 4.327755 -1.166232 45 1 0 5.136997 -1.019384 2.240766 46 1 0 3.056263 -0.054408 -1.394974 47 1 0 7.263717 -0.320112 1.221979 48 1 0 5.202778 0.640829 -2.436329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546367 4.266721 6.301646 0.000000 5 N 4.998348 3.466341 6.049069 2.944941 0.000000 6 N 2.562184 5.332411 8.686938 3.058261 4.819739 7 N 5.870411 4.594913 6.344753 2.787847 1.350814 8 N 7.094297 4.641345 5.845218 4.734804 2.188177 9 N 9.345413 12.815794 15.676611 9.420796 11.088982 10 C 3.816011 2.888186 5.669499 1.409044 2.451661 11 C 2.840377 3.106481 6.373020 2.395639 3.814176 12 C 3.593820 2.915782 6.358912 2.408901 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952713 4.112560 6.391442 2.828926 4.996972 15 C 1.749286 4.155702 7.834306 2.983358 4.293334 16 C 5.234480 1.353657 3.594869 3.737732 3.329859 17 C 6.232844 3.618451 3.615814 2.751076 3.590306 18 C 2.536819 6.254470 9.944075 4.298825 5.637199 19 C 6.553966 2.338599 2.347826 4.869083 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558638 21 C 5.883516 3.513142 5.730076 4.167505 1.340835 22 C 1.712617 6.012927 10.143155 5.040667 5.809511 23 C 7.505222 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622845 11.078321 5.079526 6.601746 25 C 7.016857 5.123128 6.190606 3.986856 2.087488 26 C 4.703081 8.725515 12.393799 6.453740 7.751421 27 C 4.966722 8.026135 10.984009 4.781722 6.661593 28 C 6.077431 9.993798 13.481186 7.369585 8.772098 29 C 6.285474 9.386938 12.191238 5.952853 7.821850 30 C 6.759675 10.293602 13.391770 7.157087 8.805850 31 C 8.184273 11.679897 14.638367 8.381205 10.045686 32 H 2.797568 2.362248 6.091843 3.311034 4.052556 33 H 3.242688 3.883171 7.410618 2.565362 2.075257 34 H 3.292163 2.292315 6.380723 3.357084 2.058581 35 H 4.400379 4.960443 6.932749 2.532556 5.180697 36 H 4.822506 3.921058 5.456982 3.124481 5.120375 37 H 3.893444 4.634317 7.088411 3.854441 5.911095 38 H 5.145682 4.566169 6.341149 0.976631 2.465988 39 H 6.426526 4.495174 4.501600 2.331558 3.834334 40 H 6.972105 2.577397 2.611475 5.841756 5.043395 41 H 8.346438 5.199760 2.600922 4.762113 5.370545 42 H 5.779737 3.089583 5.748956 4.832819 2.128672 43 H 2.449531 6.823888 11.105708 6.073999 6.612432 44 H 7.958793 6.123913 6.627215 4.579144 3.128667 45 H 4.435732 8.713100 12.650819 6.959591 8.008246 46 H 4.892908 7.391588 10.046693 3.844969 5.982971 47 H 6.781245 10.861361 14.483855 8.413120 9.690684 48 H 7.109331 9.854735 12.292003 6.109340 8.119460 6 7 8 9 10 6 N 0.000000 7 N 5.116465 0.000000 8 N 6.984088 2.255388 0.000000 9 N 7.602850 10.706006 12.821656 0.000000 10 C 3.190647 2.945206 4.382866 10.306614 0.000000 11 C 2.483552 4.439157 5.825459 10.024956 1.556566 12 C 3.570235 2.419504 3.596731 10.381933 1.549781 13 C 4.631076 3.311405 4.125323 11.732364 1.531776 14 C 3.005318 5.364985 6.865006 10.069369 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529085 16 C 5.500769 4.151341 4.295931 12.857720 2.570215 17 C 5.440479 3.593331 4.419200 12.084304 2.544848 18 C 1.375788 5.981912 7.792378 6.859242 4.381879 19 C 6.831905 5.041408 4.743067 14.145619 3.860761 20 C 6.782830 4.580416 4.854449 13.433752 3.839952 21 C 6.064011 2.199277 1.324018 12.357263 3.507052 22 C 2.314893 6.420795 7.942128 7.768190 4.752864 23 C 7.360572 5.196239 4.986525 14.383592 4.326881 24 C 2.448880 6.707935 8.676448 5.391770 5.483923 25 C 6.430267 1.323549 1.353590 11.829929 4.039275 26 C 3.734636 7.908877 9.797738 4.832220 6.781084 27 C 2.827768 6.493047 8.628909 4.832620 5.528889 28 C 4.870019 8.770254 10.741008 3.509771 7.875794 29 C 4.211874 7.512734 9.682325 3.509992 6.822356 30 C 5.063325 8.595731 10.690816 2.592111 7.896386 31 C 6.457771 9.730074 11.842530 1.163507 9.212550 32 H 3.327924 4.925529 5.933008 10.929876 2.141534 33 H 2.997270 2.717268 4.209220 9.414461 2.165401 34 H 4.020395 3.298785 3.917584 11.044515 2.202768 35 H 2.764015 5.292034 7.051099 9.268202 2.818812 36 H 4.039414 5.459985 6.747336 11.021142 2.763030 37 H 3.252497 6.374584 7.829915 10.138427 3.497048 38 H 3.751718 1.945940 4.034368 9.612849 1.929712 39 H 5.198541 3.498033 4.753651 11.357117 2.708863 40 H 7.576373 5.866066 5.271737 15.004235 4.724330 41 H 7.518575 5.170313 5.458663 13.820463 4.711520 42 H 6.401257 3.227051 2.154069 12.969472 3.907821 43 H 3.358744 7.255658 8.681538 7.738363 5.765990 44 H 7.142073 2.102564 2.149591 12.017335 4.873368 45 H 4.093722 8.330614 10.071047 5.636204 7.081812 46 H 2.451899 5.724751 7.913787 5.653693 4.736461 47 H 5.836863 9.731917 11.644323 3.490802 8.861392 48 H 4.845705 7.640712 9.859699 3.491152 7.146778 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061282 0.000000 15 C 1.502776 2.891399 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829213 4.486604 17 C 3.560169 3.635873 1.395881 3.610498 4.890127 18 C 3.665094 4.402305 5.860731 4.277696 2.217203 19 C 4.445805 4.370859 2.449836 4.852864 5.828860 20 C 4.740003 4.792659 2.440234 4.674389 6.151391 21 C 4.803380 2.523903 3.401628 5.991354 5.400274 22 C 3.912923 4.502694 6.153997 4.781124 2.437255 23 C 5.074034 5.063090 2.795242 5.183832 6.521674 24 C 4.924325 5.525335 6.981932 5.317968 3.577938 25 C 5.570145 3.465555 4.006134 6.469596 6.135780 26 C 6.153829 6.678356 8.287735 6.582859 4.722099 27 C 5.200114 5.759731 6.970148 5.365678 4.115423 28 C 7.343976 7.804699 9.381886 7.655473 5.970185 29 C 6.561700 7.031697 8.235487 6.632339 5.500951 30 C 7.521938 7.961468 9.361839 7.679691 6.298334 31 C 8.895118 9.284053 10.655567 8.982813 7.708570 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845161 1.092482 3.455544 4.187431 2.617640 34 H 2.745134 1.088800 2.861440 4.219296 3.075430 35 H 2.163787 4.186900 3.522886 1.090986 2.739414 36 H 2.169382 4.235550 2.687231 1.093196 3.442140 37 H 2.165134 4.704654 4.008164 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785476 3.728868 39 H 3.744759 3.881855 2.131042 3.612733 4.906704 40 H 5.162141 5.049916 3.426957 5.638154 6.479281 41 H 5.623023 5.705319 3.426524 5.378734 7.006458 42 H 4.968726 2.862449 3.710841 6.237990 5.567085 43 H 4.949705 5.363110 7.152786 5.830728 3.498245 44 H 6.419512 4.448301 4.798227 7.183151 6.978520 45 H 6.339618 6.865949 8.569700 6.883061 4.849200 46 H 4.546120 5.144411 6.109936 4.615840 3.708373 47 H 8.285437 8.716968 10.374170 8.627446 6.868298 48 H 7.026927 7.458935 8.474988 6.967830 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619852 6.751353 0.000000 19 C 1.385810 2.786107 7.982958 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438129 4.091313 6.838679 4.145956 4.710818 22 C 6.647819 7.242805 1.373359 8.010558 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880112 7.709289 1.467749 9.231655 9.085135 25 C 4.601326 4.081826 7.278781 5.196778 4.729735 26 C 9.105958 9.076188 2.508231 10.472756 10.449032 27 C 8.052238 7.459990 2.478453 9.349490 8.834831 28 C 10.292119 10.056603 3.777495 11.648715 11.439536 29 C 9.368427 8.618615 3.758438 10.645438 9.979155 30 C 10.413043 9.855472 4.267172 11.730564 11.230191 31 C 11.752585 11.064298 5.695749 13.053192 12.426114 32 H 2.755116 3.855749 4.315421 3.988778 4.828917 33 H 4.123287 4.468833 3.610878 5.446873 5.718828 34 H 2.909501 4.161986 4.710955 4.189730 5.156946 35 H 4.552290 3.809439 4.074757 5.574053 4.968741 36 H 3.364295 2.985233 5.339775 4.150906 3.836314 37 H 4.554212 4.615816 4.323916 5.523065 5.571897 38 H 3.982404 2.867091 4.857861 5.029801 4.179479 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869913 8.650921 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346021 4.591582 7.107816 3.979062 5.090540 43 H 7.566529 8.278666 2.219612 8.921004 9.547901 44 H 5.482115 4.606829 7.994568 5.956900 5.141080 45 H 9.245347 9.484002 2.740935 10.617541 10.833427 46 H 7.273124 6.486980 2.665757 8.524230 7.850023 47 H 11.233643 11.093886 4.655401 12.600039 12.476174 48 H 9.695581 8.687911 4.628097 10.914062 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711840 8.834451 0.000000 24 C 7.857988 2.536434 9.744891 0.000000 25 C 2.089669 7.649404 5.229548 7.998882 0.000000 26 C 8.954589 3.030227 11.058680 1.403573 9.168618 27 C 7.979893 3.768087 9.669163 1.403586 7.765920 28 C 10.001115 4.411829 12.147707 2.425106 10.003238 29 C 9.135415 4.951216 10.891644 2.425923 8.729941 30 C 10.085494 5.212710 12.075200 2.799660 9.806415 31 C 11.320592 6.617611 13.334545 4.228264 10.891946 32 H 4.797415 4.233920 4.856197 5.688926 5.924338 33 H 3.247623 3.774725 6.101611 4.628463 3.889820 34 H 2.645932 4.495242 5.140693 5.978591 4.132534 35 H 6.304360 4.871096 5.720370 4.863586 6.451903 36 H 5.961831 5.803236 4.323588 6.375069 6.415175 37 H 6.875972 4.698011 5.949076 5.370842 7.496773 38 H 3.671565 5.579649 5.076561 5.535333 3.129965 39 H 4.555872 7.206177 3.375134 7.309500 4.105537 40 H 4.635706 8.529866 2.164046 9.964699 5.930750 41 H 5.521416 9.389657 2.146654 9.745888 5.205939 42 H 1.080771 6.920728 4.803114 8.245214 3.149571 43 H 7.583073 1.081193 9.807265 2.945892 8.443044 44 H 3.134987 8.478661 5.778029 8.577900 1.081206 45 H 9.134331 2.739033 11.322261 2.164496 9.572885 46 H 7.321347 4.028631 8.747736 2.148059 6.998096 47 H 10.884345 5.077075 13.148077 3.409862 10.945923 48 H 9.437215 5.892751 11.026532 3.411013 8.802701 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386171 33 H 5.729740 4.906840 6.823038 6.145895 7.004533 34 H 7.021995 6.424228 8.241463 7.736938 8.559489 35 H 6.187005 4.660379 7.124839 5.840966 6.979123 36 H 7.660836 6.339967 8.715105 7.573928 8.679929 37 H 6.510583 5.574427 7.607181 6.818705 7.744297 38 H 6.873966 5.161507 7.720621 6.237231 7.446377 39 H 8.703651 6.880745 9.574873 7.945432 9.240758 40 H 11.149298 10.189577 12.374654 11.513561 12.544643 41 H 11.132855 9.363526 12.047620 10.425973 11.728986 42 H 9.277141 8.527636 10.405663 9.741156 10.619200 43 H 2.927946 4.311009 4.259809 5.312155 5.292818 44 H 9.750299 8.194567 10.476619 9.040045 10.153793 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319237 3.301865 0.000000 34 H 9.922335 2.578393 1.778530 0.000000 35 H 8.218441 3.061681 4.287983 4.726970 0.000000 36 H 9.954848 2.501471 4.742709 4.520643 1.775697 37 H 9.050252 2.484132 4.905702 4.855746 1.774315 38 H 8.611378 4.033208 2.565752 3.473827 3.486037 39 H 10.380498 4.308765 4.507650 4.621863 3.489761 40 H 13.894258 4.521067 6.126065 4.663048 6.454461 41 H 12.859132 5.806984 6.570255 6.160510 5.525854 42 H 11.902159 4.726156 3.641581 2.544433 6.711289 43 H 6.626895 5.172555 4.590385 5.260761 5.933803 44 H 11.144954 6.857481 4.779709 5.184143 7.047396 45 H 4.583157 6.842920 5.942486 7.045527 6.646697 46 H 4.597876 5.562336 4.407885 5.911613 3.817229 47 H 2.673530 8.957460 7.718456 9.087728 8.140900 48 H 2.673378 8.041145 6.632025 8.262865 6.066103 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982547 4.821387 0.000000 39 H 3.131083 4.670170 2.395804 0.000000 40 H 4.963695 6.182547 6.006876 4.954179 0.000000 41 H 4.503576 6.272912 4.732645 2.501316 4.303076 42 H 6.195757 7.015656 4.496989 5.225819 4.232006 43 H 6.849303 5.675196 6.556647 8.260933 9.374999 44 H 7.091286 8.242614 3.648781 4.462424 6.722088 45 H 7.969827 6.712250 7.409260 9.222950 11.206611 46 H 5.513208 4.975101 4.239899 5.852981 9.415002 47 H 9.700042 8.515746 8.756413 10.637365 13.289679 48 H 7.821434 7.238453 6.321609 7.909406 11.838723 41 42 43 44 45 41 H 0.000000 42 H 5.990806 0.000000 43 H 10.432553 7.585285 0.000000 44 H 5.411240 4.166686 9.274829 0.000000 45 H 11.589519 9.336336 2.281881 10.236922 0.000000 46 H 8.334110 7.931769 4.777186 7.398245 4.298749 47 H 13.104844 11.244302 4.716771 11.428453 2.459643 48 H 10.351435 10.132131 6.331954 8.992403 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052793031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510143591 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001019 -0.000001656 -0.000001579 2 9 0.000000649 -0.000001156 0.000000857 3 9 -0.000000740 0.000000859 0.000002593 4 8 -0.000000503 0.000000605 0.000000326 5 7 0.000000502 -0.000000850 0.000002557 6 7 0.000000299 0.000000106 -0.000001382 7 7 -0.000000243 0.000000117 0.000002683 8 7 0.000000638 -0.000000136 0.000003875 9 7 -0.000000877 0.000001200 -0.000003246 10 6 0.000000118 -0.000000196 0.000000753 11 6 0.000000021 0.000000129 -0.000000561 12 6 0.000000648 -0.000000503 0.000001245 13 6 -0.000000309 0.000000299 0.000000725 14 6 -0.000000346 0.000000316 -0.000001343 15 6 0.000000552 -0.000000802 -0.000000691 16 6 0.000000106 -0.000000434 0.000001591 17 6 -0.000000785 0.000001059 0.000001495 18 6 0.000000005 -0.000000930 -0.000001975 19 6 0.000000336 -0.000000153 0.000002026 20 6 -0.000001009 0.000001321 0.000001966 21 6 0.000000763 -0.000001125 0.000002783 22 6 0.000001212 -0.000001587 -0.000001682 23 6 -0.000000420 0.000000826 0.000001827 24 6 0.000000429 -0.000000238 -0.000002020 25 6 -0.000000864 0.000000465 0.000003662 26 6 0.000000892 -0.000000781 -0.000002667 27 6 -0.000000390 0.000000726 -0.000002267 28 6 0.000000135 -0.000000518 -0.000002757 29 6 -0.000000639 0.000000868 -0.000002018 30 6 -0.000000292 0.000000569 -0.000002896 31 6 -0.000000564 0.000000724 -0.000002958 32 1 0.000000573 -0.000000672 -0.000000584 33 1 0.000000530 -0.000000748 0.000000932 34 1 0.000000855 -0.000001402 0.000000985 35 1 -0.000000687 0.000001085 -0.000001291 36 1 -0.000000546 0.000000848 -0.000000846 37 1 -0.000000254 0.000000402 -0.000002007 38 1 -0.000000582 0.000000855 0.000001292 39 1 -0.000001076 0.000001564 0.000001353 40 1 0.000000387 -0.000000648 0.000001937 41 1 -0.000001444 0.000001977 0.000002149 42 1 0.000000991 -0.000001349 0.000002923 43 1 0.000001543 -0.000002038 -0.000002149 44 1 -0.000000486 0.000000712 0.000004076 45 1 0.000000990 -0.000001445 -0.000002935 46 1 -0.000000580 0.000000893 -0.000001363 47 1 0.000000578 -0.000000767 -0.000003431 48 1 -0.000001134 0.000001606 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004076 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000097 Search for a local minimum. Step number 211 out of a maximum of 270 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 211 DE= 1.46D-11 DEPred=-2.15D-11 R=-6.77D-01 Trust test=-6.77D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.10602678D-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: 0.37357 0.62643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003530 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -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 0.000183 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.664374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562399 -1.014996 1.752421 3 9 0 -6.953964 -0.905610 -1.479320 4 8 0 -0.769887 0.274423 -1.204637 5 7 0 -2.137345 1.986084 0.763346 6 7 0 1.555957 -1.068998 0.257762 7 7 0 -1.854320 2.696418 -0.350217 8 7 0 -3.725096 3.486001 0.631378 9 7 0 8.612475 0.930568 -1.744888 10 6 0 -1.497533 -0.216577 -0.102432 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380408 0.793584 1.067046 13 6 0 -2.971691 -0.418611 -0.466270 14 6 0 -0.802351 -2.536705 -0.889503 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934270 -0.801757 0.468433 17 6 0 -3.417885 -0.209605 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274557 -0.972013 0.160030 20 6 0 -4.752576 -0.369364 -2.133832 21 6 0 -3.259345 2.458863 1.324982 22 6 0 2.411235 -1.234808 2.402462 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835244 3.584359 -0.383853 26 6 0 5.139125 -0.645837 1.221783 27 6 0 3.981910 -0.108060 -0.832022 28 6 0 6.341862 -0.258886 0.652613 29 6 0 5.179299 0.280053 -1.412972 30 6 0 6.366931 0.207639 -0.670669 31 6 0 7.604545 0.605910 -1.262785 32 1 0 -1.531695 -2.009325 1.068486 33 1 0 -0.329679 1.063315 1.196397 34 1 0 -1.763211 0.383644 2.000264 35 1 0 -0.133372 -2.135617 -1.652292 36 1 0 -1.793941 -2.674862 -1.328523 37 1 0 -0.424952 -3.511916 -0.571100 38 1 0 -0.984559 1.224250 -1.279150 39 1 0 -2.686339 0.080437 -2.518308 40 1 0 -5.988808 -1.266212 0.920313 41 1 0 -5.089216 -0.205167 -3.151712 42 1 0 -3.685192 2.035964 2.223800 43 1 0 3.094479 -1.210515 3.240057 44 1 0 -2.900070 4.327749 -1.166270 45 1 0 5.136996 -1.019447 2.240748 46 1 0 3.056242 -0.054344 -1.394948 47 1 0 7.263711 -0.320141 1.221974 48 1 0 5.202753 0.640926 -2.436291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546386 4.266723 6.301646 0.000000 5 N 4.998369 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819712 7 N 5.870436 4.594912 6.344750 2.787847 1.350815 8 N 7.094314 4.641356 5.845244 4.734813 2.188177 9 N 9.345412 12.815770 15.676610 9.420781 11.088913 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593839 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112569 6.391455 2.828922 4.996973 15 C 1.749286 4.155696 7.834307 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513153 5.730096 4.167512 1.340834 22 C 1.712618 6.012918 10.143153 5.040682 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079524 6.601709 25 C 7.016880 5.123133 6.190615 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751399 27 C 4.966722 8.026113 10.984007 4.781705 6.661526 28 C 6.077430 9.993782 13.481186 7.369584 8.772064 29 C 6.285473 9.386914 12.191237 5.952835 7.821776 30 C 6.759674 10.293581 13.391769 7.157077 8.805792 31 C 8.184272 11.679874 14.638366 8.381192 10.045622 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242713 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960452 6.932771 2.532555 5.180698 36 H 4.822498 3.921074 5.456999 3.124470 5.120378 37 H 3.893424 4.634321 7.088420 3.854440 5.911095 38 H 5.145705 4.566170 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779748 3.089601 5.748985 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612438 44 H 7.958817 6.123917 6.627224 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959601 8.008244 46 H 4.892907 7.391563 10.046691 3.844941 5.982887 47 H 6.781244 10.861347 14.483855 8.413123 9.690659 48 H 7.109330 9.854709 12.292003 6.109314 8.119370 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705939 12.821565 0.000000 10 C 3.190636 2.945205 4.382876 10.306593 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381880 1.549781 13 C 4.631071 3.311404 4.125342 11.732351 1.531776 14 C 3.005328 5.364983 6.865021 10.069390 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295949 12.857704 2.570216 17 C 5.440478 3.593330 4.419224 12.084300 2.544848 18 C 1.375787 5.981899 7.792354 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145606 3.860762 20 C 6.782831 4.580414 4.854477 13.433752 3.839953 21 C 6.063983 2.199277 1.324018 12.357180 3.507060 22 C 2.314894 6.420805 7.942124 7.768188 4.752868 23 C 7.360571 5.196235 4.986551 14.383587 4.326882 24 C 2.448881 6.707905 8.676404 5.391770 5.483913 25 C 6.430245 1.323550 1.353589 11.829848 4.039280 26 C 3.734635 7.908864 9.797708 4.832220 6.781079 27 C 2.827770 6.492982 8.628833 4.832619 5.528867 28 C 4.870018 8.770227 10.740963 3.509771 7.875785 29 C 4.211876 7.512660 9.682237 3.509991 6.822334 30 C 5.063325 8.595678 10.690743 2.592111 7.896369 31 C 6.457771 9.730012 11.842447 1.163507 9.212531 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997235 2.717273 4.209217 9.414399 2.165401 34 H 4.020368 3.298785 3.917583 11.044463 2.202767 35 H 2.764021 5.292034 7.051115 9.268220 2.818814 36 H 4.039420 5.459980 6.747356 11.021160 2.763028 37 H 3.252516 6.374582 7.829927 10.138468 3.497047 38 H 3.751707 1.945940 4.034375 9.612816 1.929712 39 H 5.198542 3.498033 4.753673 11.357116 2.708862 40 H 7.576368 5.866062 5.271756 15.004220 4.724331 41 H 7.518579 5.170312 5.458692 13.820469 4.711520 42 H 6.401230 3.227051 2.154068 12.969387 3.907832 43 H 3.358744 7.255674 8.681537 7.738358 5.765997 44 H 7.142053 2.102564 2.149592 12.017251 4.873372 45 H 4.093718 8.330621 10.071038 5.636205 7.081812 46 H 2.451904 5.724664 7.913697 5.653692 4.736432 47 H 5.836861 9.731901 11.644286 3.490803 8.861386 48 H 4.845708 7.640617 9.859591 3.491151 7.146750 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525304 6.981926 5.317978 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678337 8.287731 6.582860 4.722098 27 C 5.200116 5.759676 6.970135 5.365704 4.115425 28 C 7.343975 7.804671 9.381880 7.655479 5.970184 29 C 6.561702 7.031639 8.235473 6.632366 5.500952 30 C 7.521938 7.961422 9.361828 7.679708 6.298334 31 C 8.895119 9.284003 10.655555 8.982832 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906708 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339613 6.865945 8.569700 6.883050 4.849196 46 H 4.546124 5.144342 6.109919 4.615878 3.708376 47 H 8.285435 8.716948 10.374166 8.627447 6.868296 48 H 7.026931 7.458866 8.474971 6.967867 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786106 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091332 6.838653 4.145974 4.710839 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709290 1.467750 9.231648 9.085137 25 C 4.601333 4.081839 7.278765 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449035 27 C 8.052223 7.459986 2.478453 9.349479 8.834831 28 C 10.292109 10.056604 3.777494 11.648707 11.439538 29 C 9.368411 8.618611 3.758438 10.645426 9.979154 30 C 10.413029 9.855471 4.267171 11.730553 11.230192 31 C 11.752570 11.064296 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828912 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909498 4.161984 4.710933 4.189727 5.156944 35 H 4.552304 3.809455 4.074757 5.574070 4.968760 36 H 3.364310 2.985234 5.339777 4.150924 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591605 7.107785 3.979089 5.090567 43 H 7.566525 8.278672 2.219612 8.920998 9.547906 44 H 5.482121 4.606840 7.994554 5.956906 5.141092 45 H 9.245342 9.484006 2.740934 10.617536 10.833430 46 H 7.273106 6.486973 2.665757 8.524218 7.850021 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695563 8.687904 4.628098 10.914049 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857944 2.536434 9.744889 0.000000 25 C 2.089669 7.649410 5.229558 7.998847 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168598 27 C 7.979820 3.768086 9.669158 1.403586 7.765849 28 C 10.001070 4.411828 12.147705 2.425106 10.003203 29 C 9.135333 4.951214 10.891639 2.425923 8.729859 30 C 10.085426 5.212708 12.075196 2.799659 9.806352 31 C 11.320516 6.617609 13.334541 4.228263 10.891873 32 H 4.797423 4.233919 4.856193 5.688926 5.924343 33 H 3.247619 3.774728 6.101612 4.628423 3.889821 34 H 2.645932 4.495237 5.140690 5.978559 4.132535 35 H 6.304372 4.871090 5.720390 4.863593 6.451912 36 H 5.961848 5.803233 4.323603 6.375077 6.415182 37 H 6.875981 4.698005 5.949084 5.370864 7.496779 38 H 3.671569 5.579664 5.076559 5.535322 3.129970 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635722 8.529858 2.164046 9.964689 5.930755 41 H 5.521437 9.389663 2.146654 9.745894 5.205952 42 H 1.080770 6.920715 4.803142 8.245168 3.149570 43 H 7.583068 1.081193 9.807264 2.945891 8.443054 44 H 3.134987 8.478670 5.778037 8.577867 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572888 46 H 7.321261 4.028629 8.747731 2.148060 6.998006 47 H 10.884309 5.077075 13.148075 3.409861 10.945899 48 H 9.437116 5.892749 11.026526 3.411013 8.802596 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512412 8.386172 33 H 5.729718 4.906771 6.823004 6.145824 7.004478 34 H 7.021973 6.424176 8.241433 7.736883 8.559444 35 H 6.187001 4.660405 7.124841 5.840994 6.979138 36 H 7.660836 6.339987 8.715109 7.573950 8.679943 37 H 6.510591 5.574473 7.607197 6.818754 7.744332 38 H 6.873966 5.161472 7.720612 6.237192 7.446352 39 H 8.703657 6.880744 9.574878 7.945431 9.240760 40 H 11.149289 10.189564 12.374644 11.513547 12.544631 41 H 11.132861 9.363531 12.047627 10.425979 11.728993 42 H 9.277105 8.527564 10.405613 9.741075 10.619129 43 H 2.927946 4.311006 4.259808 5.312151 5.292814 44 H 9.750282 8.194496 10.476586 9.039962 10.153730 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319178 3.301867 0.000000 34 H 9.922286 2.578393 1.778530 0.000000 35 H 8.218458 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742705 4.520645 1.775697 37 H 9.050290 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308759 4.507653 4.621860 3.489773 40 H 13.894244 4.521065 6.126064 4.663045 6.454478 41 H 12.859139 5.806979 6.570258 6.160508 5.525873 42 H 11.902080 4.726168 3.641575 2.544433 6.711304 43 H 6.626891 5.172553 4.590393 5.260759 5.933795 44 H 11.144880 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842916 5.942483 7.045521 6.646681 46 H 4.597876 5.562340 4.407800 5.911551 3.817272 47 H 2.673530 8.957459 7.718431 9.087705 8.140896 48 H 2.673378 8.041149 6.631941 8.262800 6.066142 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670170 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496995 5.225839 4.232032 43 H 6.849299 5.675188 6.556666 8.260943 9.374990 44 H 7.091291 8.242620 3.648785 4.462437 6.722093 45 H 7.969817 6.712239 7.409271 9.222956 11.206604 46 H 5.513239 4.975163 4.239846 5.852977 9.414988 47 H 9.700041 8.515755 8.756411 10.637371 13.289670 48 H 7.821465 7.238515 6.321556 7.909402 11.838708 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432559 7.585272 0.000000 44 H 5.411253 4.166685 9.274842 0.000000 45 H 11.589524 9.336318 2.281885 10.236929 0.000000 46 H 8.334114 7.931688 4.777182 7.398155 4.298749 47 H 13.104852 11.244260 4.716770 11.428431 2.459644 48 H 10.351440 10.132036 6.331949 8.992294 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055529911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512881145 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3335 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 721. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001205 -0.000001685 -0.000001362 2 9 0.000000815 -0.000001169 0.000001036 3 9 -0.000000632 0.000000896 0.000002582 4 8 -0.000000517 0.000000735 0.000000543 5 7 0.000000283 -0.000000503 0.000002312 6 7 0.000000110 -0.000000193 -0.000001371 7 7 -0.000000113 0.000000245 0.000002551 8 7 0.000000256 -0.000000498 0.000003996 9 7 -0.000000796 0.000001133 -0.000003254 10 6 -0.000000044 0.000000041 0.000000580 11 6 0.000000155 -0.000000231 -0.000000622 12 6 0.000000517 -0.000000734 0.000001167 13 6 -0.000000181 0.000000271 0.000001104 14 6 -0.000000374 0.000000565 -0.000001230 15 6 0.000000421 -0.000000587 -0.000001094 16 6 0.000000192 -0.000000323 0.000001222 17 6 -0.000000781 0.000001106 0.000001433 18 6 0.000000534 -0.000000672 -0.000001807 19 6 0.000000074 -0.000000149 0.000001762 20 6 -0.000000961 0.000001325 0.000001935 21 6 0.000000568 -0.000000867 0.000003066 22 6 0.000001076 -0.000001550 -0.000001817 23 6 -0.000000509 0.000000682 0.000002137 24 6 0.000000250 -0.000000301 -0.000002123 25 6 -0.000000156 0.000000212 0.000003571 26 6 0.000000536 -0.000000764 -0.000002701 27 6 -0.000000368 0.000000529 -0.000001823 28 6 0.000000308 -0.000000393 -0.000002991 29 6 -0.000000629 0.000000912 -0.000002129 30 6 -0.000000312 0.000000446 -0.000002712 31 6 -0.000000521 0.000000859 -0.000003028 32 1 0.000000506 -0.000000708 -0.000000562 33 1 0.000000540 -0.000000782 0.000000856 34 1 0.000000911 -0.000001299 0.000001061 35 1 -0.000000728 0.000001039 -0.000001274 36 1 -0.000000569 0.000000826 -0.000000874 37 1 -0.000000229 0.000000353 -0.000002032 38 1 -0.000000580 0.000000812 0.000001257 39 1 -0.000001128 0.000001588 0.000001287 40 1 0.000000441 -0.000000639 0.000001912 41 1 -0.000001410 0.000001979 0.000002186 42 1 0.000001007 -0.000001453 0.000002971 43 1 0.000001486 -0.000002071 -0.000002138 44 1 -0.000000542 0.000000723 0.000004102 45 1 0.000001029 -0.000001415 -0.000002936 46 1 -0.000000618 0.000000893 -0.000001390 47 1 0.000000571 -0.000000753 -0.000003444 48 1 -0.000001091 0.000001569 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004102 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a local minimum. Step number 212 out of a maximum of 270 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 212 DE= -1.41D-11 DEPred=-3.66D-11 R= 3.85D-01 Trust test= 3.85D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.21858479D-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: 0.77817 0.22183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000845 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 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-0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D111 3.12483 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.392473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634595 2.626970 2 9 0 -3.562401 -1.015001 1.752419 3 9 0 -6.953961 -0.905613 -1.479328 4 8 0 -0.769886 0.274430 -1.204632 5 7 0 -2.137352 1.986085 0.763352 6 7 0 1.555958 -1.068996 0.257762 7 7 0 -1.854325 2.696422 -0.350208 8 7 0 -3.725107 3.485996 0.631383 9 7 0 8.612480 0.930551 -1.744895 10 6 0 -1.497533 -0.216573 -0.102429 11 6 0 -0.873332 -1.583186 0.304557 12 6 0 -1.380412 0.793585 1.067051 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802348 -2.536699 -0.889504 15 6 0 0.488939 -1.406933 0.914055 16 6 0 -3.934270 -0.801760 0.468430 17 6 0 -3.417883 -0.209600 -1.772299 18 6 0 2.655413 -0.964864 1.078217 19 6 0 -5.274556 -0.972018 0.160025 20 6 0 -4.752573 -0.369361 -2.133835 21 6 0 -3.259355 2.458858 1.324986 22 6 0 2.411236 -1.234800 2.402463 23 6 0 -5.660627 -0.748168 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835253 3.584359 -0.383845 26 6 0 5.139126 -0.645829 1.221785 27 6 0 3.981914 -0.108071 -0.832027 28 6 0 6.341864 -0.258883 0.652613 29 6 0 5.179304 0.280037 -1.412979 30 6 0 6.366935 0.207631 -0.670673 31 6 0 7.604550 0.605897 -1.262791 32 1 0 -1.531693 -2.009324 1.068486 33 1 0 -0.329684 1.063318 1.196404 34 1 0 -1.763216 0.383643 2.000268 35 1 0 -0.133371 -2.135609 -1.652293 36 1 0 -1.793938 -2.674858 -1.328524 37 1 0 -0.424947 -3.511910 -0.571103 38 1 0 -0.984560 1.224257 -1.279144 39 1 0 -2.686336 0.080444 -2.518307 40 1 0 -5.988808 -1.266221 0.920306 41 1 0 -5.089211 -0.205163 -3.151715 42 1 0 -3.685204 2.035955 2.223802 43 1 0 3.094480 -1.210505 3.240058 44 1 0 -2.900079 4.327751 -1.166260 45 1 0 5.136996 -1.019430 2.240753 46 1 0 3.056247 -0.054361 -1.394955 47 1 0 7.263712 -0.320132 1.221976 48 1 0 5.202759 0.640901 -2.436301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998364 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332403 8.686938 3.058258 4.819718 7 N 5.870431 4.594913 6.344750 2.787848 1.350815 8 N 7.094310 4.641355 5.845240 4.734812 2.188177 9 N 9.345412 12.815776 15.676610 9.420784 11.088929 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593835 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112567 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254461 9.944074 4.298828 5.637183 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883528 3.513152 5.730092 4.167511 1.340834 22 C 1.712618 6.012920 10.143154 5.040679 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622833 11.078321 5.079524 6.601717 25 C 7.016875 5.123133 6.190613 3.986862 2.087489 26 C 4.703081 8.725505 12.393799 6.453743 7.751403 27 C 4.966722 8.026118 10.984008 4.781709 6.661542 28 C 6.077430 9.993785 13.481186 7.369584 8.772071 29 C 6.285474 9.386920 12.191237 5.952839 7.821794 30 C 6.759674 10.293586 13.391769 7.157079 8.805806 31 C 8.184272 11.679880 14.638367 8.381195 10.045637 32 H 2.797566 2.362248 6.091841 3.311034 4.052557 33 H 3.242708 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960450 6.932766 2.532555 5.180698 36 H 4.822499 3.921070 5.456996 3.124473 5.120377 37 H 3.893428 4.634320 7.088418 3.854440 5.911095 38 H 5.145700 4.566170 6.341148 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834336 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779745 3.089599 5.748980 4.832826 2.128672 43 H 2.449532 6.823881 11.105707 6.074012 6.612437 44 H 7.958812 6.123917 6.627222 4.579149 3.128667 45 H 4.435731 8.713093 12.650818 6.959598 8.008243 46 H 4.892907 7.391569 10.046692 3.844948 5.982907 47 H 6.781244 10.861351 14.483855 8.413122 9.690664 48 H 7.109331 9.854715 12.292003 6.109320 8.119392 6 7 8 9 10 6 N 0.000000 7 N 5.116448 0.000000 8 N 6.984068 2.255388 0.000000 9 N 7.602850 10.705955 12.821586 0.000000 10 C 3.190638 2.945205 4.382874 10.306598 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570214 2.419505 3.596732 10.381892 1.549781 13 C 4.631072 3.311404 4.125339 11.732354 1.531776 14 C 3.005326 5.364984 6.865018 10.069385 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295946 12.857707 2.570216 17 C 5.440478 3.593330 4.419220 12.084301 2.544848 18 C 1.375787 5.981902 7.792359 6.859242 4.381875 19 C 6.831902 5.041405 4.743085 14.145609 3.860762 20 C 6.782831 4.580414 4.854472 13.433752 3.839953 21 C 6.063989 2.199277 1.324018 12.357198 3.507059 22 C 2.314894 6.420803 7.942125 7.768188 4.752867 23 C 7.360571 5.196235 4.986546 14.383588 4.326882 24 C 2.448881 6.707912 8.676414 5.391770 5.483915 25 C 6.430250 1.323550 1.353589 11.829867 4.039279 26 C 3.734635 7.908866 9.797713 4.832220 6.781080 27 C 2.827769 6.492998 8.628851 4.832619 5.528872 28 C 4.870019 8.770233 10.740972 3.509771 7.875787 29 C 4.211876 7.512678 9.682258 3.509991 6.822339 30 C 5.063325 8.595690 10.690760 2.592111 7.896373 31 C 6.457771 9.730026 11.842466 1.163507 9.212535 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997243 2.717272 4.209218 9.414413 2.165401 34 H 4.020374 3.298785 3.917583 11.044475 2.202767 35 H 2.764020 5.292034 7.051112 9.268215 2.818814 36 H 4.039418 5.459981 6.747353 11.021156 2.763029 37 H 3.252512 6.374582 7.829925 10.138458 3.497047 38 H 3.751710 1.945940 4.034374 9.612823 1.929712 39 H 5.198542 3.498033 4.753669 11.357116 2.708862 40 H 7.576369 5.866063 5.271753 15.004223 4.724331 41 H 7.518578 5.170311 5.458686 13.820468 4.711520 42 H 6.401235 3.227051 2.154068 12.969406 3.907830 43 H 3.358744 7.255671 8.681537 7.738360 5.765996 44 H 7.142057 2.102564 2.149592 12.017271 4.873371 45 H 4.093719 8.330618 10.071038 5.636205 7.081812 46 H 2.451902 5.724686 7.913719 5.653692 4.736439 47 H 5.836862 9.731904 11.644293 3.490803 8.861387 48 H 4.845707 7.640640 9.859617 3.491151 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486602 17 C 3.560169 3.635873 1.395881 3.610504 4.890129 18 C 3.665094 4.402290 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401641 5.991363 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521675 24 C 4.924325 5.525311 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678340 8.287732 6.582860 4.722098 27 C 5.200115 5.759689 6.970138 5.365697 4.115425 28 C 7.343975 7.804677 9.381882 7.655478 5.970184 29 C 6.561701 7.031653 8.235476 6.632359 5.500952 30 C 7.521938 7.961432 9.361831 7.679704 6.298334 31 C 8.895119 9.284014 10.655558 8.982828 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479279 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567080 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339614 6.865945 8.569700 6.883053 4.849197 46 H 4.546123 5.144359 6.109924 4.615869 3.708376 47 H 8.285436 8.716951 10.374167 8.627447 6.868297 48 H 7.026930 7.458882 8.474975 6.967858 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091329 6.838658 4.145971 4.710835 22 C 6.647815 7.242810 1.373360 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231649 9.085137 25 C 4.601332 4.081837 7.278769 5.196784 4.729745 26 C 9.105952 9.076190 2.508231 10.472751 10.449035 27 C 8.052227 7.459987 2.478453 9.349482 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368415 8.618612 3.758438 10.645429 9.979154 30 C 10.413032 9.855471 4.267171 11.730555 11.230192 31 C 11.752573 11.064296 5.695749 13.053183 12.426115 32 H 2.755114 3.855746 4.315420 3.988775 4.828913 33 H 4.123288 4.468835 3.610859 5.446873 5.718829 34 H 2.909498 4.161984 4.710938 4.189727 5.156944 35 H 4.552301 3.809452 4.074757 5.574067 4.968756 36 H 3.364307 2.985235 5.339776 4.150921 3.836321 37 H 4.554216 4.615819 4.323924 5.523070 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346041 4.591601 7.107792 3.979085 5.090562 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482120 4.606838 7.994557 5.956905 5.141089 45 H 9.245343 9.484005 2.740934 10.617537 10.833429 46 H 7.273111 6.486975 2.665757 8.524221 7.850022 47 H 11.233637 11.093888 4.655401 12.600034 12.476177 48 H 9.695567 8.687906 4.628098 10.914052 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711856 8.834451 0.000000 24 C 7.857954 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229556 7.998855 0.000000 26 C 8.954563 3.030226 11.058679 1.403573 9.168602 27 C 7.979837 3.768086 9.669159 1.403586 7.765866 28 C 10.001079 4.411828 12.147705 2.425106 10.003211 29 C 9.135352 4.951215 10.891640 2.425923 8.729878 30 C 10.085441 5.212708 12.075197 2.799659 9.806366 31 C 11.320533 6.617610 13.334542 4.228263 10.891890 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628432 3.889821 34 H 2.645932 4.495238 5.140690 5.978566 4.132535 35 H 6.304370 4.871091 5.720386 4.863591 6.451911 36 H 5.961845 5.803234 4.323600 6.375075 6.415182 37 H 6.875979 4.698006 5.949082 5.370859 7.496778 38 H 3.671569 5.579661 5.076559 5.535324 3.129969 39 H 4.555886 7.206184 3.375134 7.309503 4.105548 40 H 4.635719 8.529861 2.164046 9.964692 5.930754 41 H 5.521433 9.389662 2.146654 9.745893 5.205949 42 H 1.080770 6.920718 4.803138 8.245178 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443052 44 H 3.134987 8.478668 5.778036 8.577874 1.081206 45 H 9.134321 2.739033 11.322260 2.164496 9.572886 46 H 7.321282 4.028630 8.747732 2.148060 6.998029 47 H 10.884316 5.077075 13.148076 3.409861 10.945903 48 H 9.437140 5.892749 11.026528 3.411013 8.802622 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729722 4.906788 6.823011 6.145841 7.004490 34 H 7.021978 6.424188 8.241440 7.736896 8.559454 35 H 6.187002 4.660399 7.124841 5.840987 6.979135 36 H 7.660836 6.339982 8.715108 7.573945 8.679940 37 H 6.510590 5.574462 7.607194 6.818742 7.744324 38 H 6.873965 5.161480 7.720614 6.237201 7.446358 39 H 8.703655 6.880744 9.574877 7.945431 9.240759 40 H 11.149291 10.189567 12.374646 11.513551 12.544634 41 H 11.132860 9.363530 12.047625 10.425978 11.728991 42 H 9.277112 8.527581 10.405623 9.741094 10.619145 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750285 8.194513 10.476593 9.039982 10.153745 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319191 3.301866 0.000000 34 H 9.922297 2.578393 1.778530 0.000000 35 H 8.218454 3.061681 4.287977 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050281 2.484130 4.905698 4.855743 1.774315 38 H 8.611356 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308760 4.507652 4.621860 3.489771 40 H 13.894248 4.521066 6.126065 4.663046 6.454475 41 H 12.859137 5.806981 6.570257 6.160508 5.525870 42 H 11.902097 4.726166 3.641576 2.544433 6.711301 43 H 6.626892 5.172554 4.590392 5.260760 5.933796 44 H 11.144897 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842917 5.942482 7.045521 6.646685 46 H 4.597876 5.562339 4.407821 5.911566 3.817260 47 H 2.673530 8.957459 7.718436 9.087710 8.140897 48 H 2.673378 8.041148 6.631961 8.262816 6.066132 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131078 4.670171 2.395803 0.000000 40 H 4.963711 6.182554 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195778 7.015666 4.496994 5.225835 4.232028 43 H 6.849299 5.675190 6.556662 8.260941 9.374992 44 H 7.091290 8.242619 3.648784 4.462435 6.722092 45 H 7.969820 6.712243 7.409268 9.222955 11.206605 46 H 5.513231 4.975147 4.239859 5.852978 9.414992 47 H 9.700042 8.515754 8.756411 10.637369 13.289672 48 H 7.821457 7.238500 6.321569 7.909403 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585275 0.000000 44 H 5.411250 4.166685 9.274840 0.000000 45 H 11.589523 9.336320 2.281884 10.236926 0.000000 46 H 8.334113 7.931708 4.777183 7.398177 4.298749 47 H 13.104850 11.244268 4.716770 11.428435 2.459644 48 H 10.351439 10.132059 6.331951 8.992321 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054334582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511685717 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2454 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 83. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001231 -0.000001692 -0.000001391 2 9 0.000000811 -0.000001162 0.000001047 3 9 -0.000000666 0.000000896 0.000002574 4 8 -0.000000529 0.000000735 0.000000515 5 7 0.000000126 -0.000000510 0.000002464 6 7 0.000000178 -0.000000124 -0.000001446 7 7 -0.000000068 0.000000197 0.000002468 8 7 0.000000304 -0.000000549 0.000004119 9 7 -0.000000759 0.000001170 -0.000003270 10 6 -0.000000081 -0.000000010 0.000000603 11 6 0.000000091 -0.000000186 -0.000000658 12 6 0.000000531 -0.000000740 0.000001156 13 6 -0.000000247 0.000000258 0.000001110 14 6 -0.000000378 0.000000544 -0.000001242 15 6 0.000000396 -0.000000631 -0.000000986 16 6 0.000000166 -0.000000303 0.000001081 17 6 -0.000000699 0.000001089 0.000001543 18 6 0.000000486 -0.000000708 -0.000001792 19 6 0.000000154 -0.000000133 0.000001803 20 6 -0.000000967 0.000001326 0.000001903 21 6 0.000000638 -0.000000868 0.000003024 22 6 0.000001051 -0.000001571 -0.000001759 23 6 -0.000000511 0.000000677 0.000002202 24 6 0.000000289 -0.000000294 -0.000002133 25 6 -0.000000215 0.000000275 0.000003523 26 6 0.000000598 -0.000000783 -0.000002684 27 6 -0.000000347 0.000000571 -0.000001889 28 6 0.000000315 -0.000000356 -0.000003128 29 6 -0.000000477 0.000000923 -0.000002041 30 6 -0.000000232 0.000000496 -0.000002786 31 6 -0.000000794 0.000000750 -0.000002896 32 1 0.000000527 -0.000000705 -0.000000565 33 1 0.000000551 -0.000000769 0.000000864 34 1 0.000000917 -0.000001296 0.000001043 35 1 -0.000000726 0.000001039 -0.000001271 36 1 -0.000000554 0.000000829 -0.000000868 37 1 -0.000000229 0.000000349 -0.000002029 38 1 -0.000000569 0.000000819 0.000001258 39 1 -0.000001128 0.000001577 0.000001278 40 1 0.000000438 -0.000000628 0.000001901 41 1 -0.000001421 0.000001978 0.000002158 42 1 0.000001040 -0.000001410 0.000002912 43 1 0.000001486 -0.000002068 -0.000002155 44 1 -0.000000537 0.000000731 0.000004083 45 1 0.000001019 -0.000001441 -0.000002934 46 1 -0.000000639 0.000000903 -0.000001383 47 1 0.000000547 -0.000000773 -0.000003442 48 1 -0.000001118 0.000001579 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004119 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000037 Search for a local minimum. Step number 213 out of a maximum of 270 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 213 DE= 1.36D-12 DEPred=-2.39D-12 R=-5.70D-01 Trust test=-5.70D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.03153620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004419 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 -0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 -0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 -0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 -0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 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0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.291184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634646 2.626961 2 9 0 -3.562392 -1.014973 1.752433 3 9 0 -6.953979 -0.905593 -1.479285 4 8 0 -0.769891 0.274390 -1.204663 5 7 0 -2.137318 1.986083 0.763318 6 7 0 1.555949 -1.069004 0.257762 7 7 0 -1.854301 2.696402 -0.350257 8 7 0 -3.725047 3.486024 0.631363 9 7 0 8.612455 0.930638 -1.744857 10 6 0 -1.497531 -0.216592 -0.102446 11 6 0 -0.873339 -1.583204 0.304553 12 6 0 -1.380388 0.793579 1.067022 13 6 0 -2.971694 -0.418619 -0.466270 14 6 0 -0.802360 -2.536730 -0.889499 15 6 0 0.488933 -1.406956 0.914052 16 6 0 -3.934269 -0.801745 0.468444 17 6 0 -3.417895 -0.209624 -1.772298 18 6 0 2.655405 -0.964883 1.078216 19 6 0 -5.274560 -0.971992 0.160053 20 6 0 -4.752591 -0.369376 -2.133820 21 6 0 -3.259300 2.458885 1.324968 22 6 0 2.411231 -1.234842 2.402459 23 6 0 -5.660640 -0.748156 -1.155000 24 6 0 3.942445 -0.572230 0.492007 25 6 0 -2.835213 3.584358 -0.383885 26 6 0 5.139120 -0.645868 1.221778 27 6 0 3.981894 -0.108012 -0.832002 28 6 0 6.341855 -0.258900 0.652614 29 6 0 5.179281 0.280118 -1.412944 30 6 0 6.366917 0.207674 -0.670651 31 6 0 7.604528 0.605964 -1.262760 32 1 0 -1.531703 -2.009331 1.068485 33 1 0 -0.329656 1.063302 1.196364 34 1 0 -1.763189 0.383650 2.000245 35 1 0 -0.133375 -2.135653 -1.652288 36 1 0 -1.793950 -2.674881 -1.328523 37 1 0 -0.424972 -3.511942 -0.571087 38 1 0 -0.984557 1.224219 -1.279183 39 1 0 -2.686351 0.080401 -2.518316 40 1 0 -5.988809 -1.266175 0.920345 41 1 0 -5.089236 -0.205189 -3.151699 42 1 0 -3.685139 2.036003 2.223798 43 1 0 3.094477 -1.210557 3.240053 44 1 0 -2.900040 4.327741 -1.166308 45 1 0 5.136996 -1.019517 2.240728 46 1 0 3.056223 -0.054274 -1.394920 47 1 0 7.263707 -0.320178 1.221967 48 1 0 5.202729 0.641028 -2.436251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546406 4.266724 6.301645 0.000000 5 N 4.998388 3.466341 6.049073 2.944945 0.000000 6 N 2.562184 5.332390 8.686939 3.058255 4.819686 7 N 5.870461 4.594908 6.344745 2.787848 1.350815 8 N 7.094330 4.641360 5.845266 4.734821 2.188177 9 N 9.345410 12.815746 15.676611 9.420769 11.088847 10 C 3.816034 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106485 6.373023 2.395640 3.814174 12 C 3.593858 2.915783 6.358913 2.408903 1.444730 13 C 4.998082 2.372173 4.137866 2.423515 2.826776 14 C 3.952691 4.112581 6.391468 2.828918 4.996975 15 C 1.749285 4.155691 7.834307 2.983373 4.293324 16 C 5.234477 1.353656 3.594868 3.737733 3.329860 17 C 6.232854 3.618451 3.615815 2.751074 3.590315 18 C 2.536819 6.254445 9.944073 4.298835 5.637159 19 C 6.553958 2.338597 2.347826 4.869082 4.353897 20 C 7.393723 4.115377 2.358401 4.140008 4.558646 21 C 5.883544 3.513158 5.730113 4.167518 1.340834 22 C 1.712618 6.012907 10.143151 5.040699 5.809514 23 C 7.505218 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622813 11.078320 5.079524 6.601674 25 C 7.016903 5.123132 6.190622 3.986868 2.087490 26 C 4.703081 8.725489 12.393799 6.453751 7.751381 27 C 4.966721 8.026091 10.984008 4.781691 6.661459 28 C 6.077429 9.993766 13.481187 7.369586 8.772034 29 C 6.285472 9.386891 12.191239 5.952819 7.821704 30 C 6.759672 10.293560 13.391770 7.157069 8.805738 31 C 8.184270 11.679851 14.638368 8.381182 10.045561 32 H 2.797561 2.362251 6.091834 3.311034 4.052559 33 H 3.242740 3.883171 7.410620 2.565368 2.075258 34 H 3.292189 2.292311 6.380719 3.357084 2.058581 35 H 4.400356 4.960464 6.932793 2.532554 5.180700 36 H 4.822490 3.921093 5.457015 3.124459 5.120380 37 H 3.893405 4.634329 7.088428 3.854439 5.911095 38 H 5.145727 4.566169 6.341146 0.976631 2.465990 39 H 6.426541 4.495174 4.501601 2.331553 3.834343 40 H 6.972092 2.577396 2.611474 5.841756 5.043394 41 H 8.346444 5.199761 2.600923 4.762110 5.370555 42 H 5.779755 3.089612 5.749010 4.832835 2.128672 43 H 2.449533 6.823868 11.105702 6.074035 6.612443 44 H 7.958842 6.123916 6.627228 4.579154 3.128668 45 H 4.435731 8.713082 12.650816 6.959614 8.008247 46 H 4.892906 7.391538 10.046691 3.844914 5.982802 47 H 6.781244 10.861334 14.483856 8.413129 9.690639 48 H 7.109329 9.854682 12.292004 6.109290 8.119280 6 7 8 9 10 6 N 0.000000 7 N 5.116423 0.000000 8 N 6.984038 2.255387 0.000000 9 N 7.602850 10.705877 12.821481 0.000000 10 C 3.190627 2.945205 4.382884 10.306574 0.000000 11 C 2.483552 4.439155 5.825472 10.024957 1.556564 12 C 3.570182 2.419505 3.596733 10.381828 1.549781 13 C 4.631067 3.311402 4.125358 11.732339 1.531777 14 C 3.005337 5.364982 6.865034 10.069410 2.546715 15 C 1.297479 4.891500 6.463652 8.861476 2.529085 16 C 5.500756 4.151334 4.295961 12.857688 2.570217 17 C 5.440478 3.593330 4.419247 12.084299 2.544848 18 C 1.375787 5.981889 7.792331 6.859241 4.381869 19 C 6.831897 5.041399 4.743103 14.145595 3.860762 20 C 6.782833 4.580413 4.854503 13.433755 3.839953 21 C 6.063956 2.199276 1.324018 12.357101 3.507067 22 C 2.314894 6.420817 7.942121 7.768186 4.752873 23 C 7.360571 5.196231 4.986572 14.383585 4.326882 24 C 2.448881 6.707878 8.676364 5.391768 5.483903 25 C 6.430225 1.323550 1.353589 11.829775 4.039285 26 C 3.734633 7.908856 9.797683 4.832220 6.781075 27 C 2.827772 6.492918 8.628759 4.832618 5.528846 28 C 4.870017 8.770207 10.740923 3.509771 7.875778 29 C 4.211878 7.512590 9.682153 3.509990 6.822312 30 C 5.063325 8.595629 10.690676 2.592111 7.896353 31 C 6.457771 9.729956 11.842370 1.163507 9.212513 32 H 3.327925 4.925528 5.933023 10.929879 2.141533 33 H 2.997201 2.717276 4.209214 9.414337 2.165402 34 H 4.020340 3.298786 3.917583 11.044409 2.202765 35 H 2.764027 5.292035 7.051130 9.268239 2.818817 36 H 4.039426 5.459976 6.747373 11.021178 2.763027 37 H 3.252535 6.374581 7.829937 10.138507 3.497047 38 H 3.751698 1.945940 4.034382 9.612787 1.929711 39 H 5.198544 3.498036 4.753697 11.357120 2.708861 40 H 7.576363 5.866056 5.271767 15.004206 4.724331 41 H 7.518583 5.170311 5.458720 13.820479 4.711520 42 H 6.401201 3.227051 2.154067 12.969305 3.907841 43 H 3.358744 7.255691 8.681535 7.738354 5.766004 44 H 7.142036 2.102564 2.149592 12.017178 4.873376 45 H 4.093714 8.330636 10.071036 5.636206 7.081814 46 H 2.451909 5.724578 7.913606 5.653691 4.736403 47 H 5.836860 9.731892 11.644257 3.490803 8.861382 48 H 4.845711 7.640524 9.859485 3.491150 7.146722 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061295 0.000000 15 C 1.502776 2.891387 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829234 4.486598 17 C 3.560168 3.635875 1.395881 3.610509 4.890131 18 C 3.665093 4.402265 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449835 4.852889 5.828855 20 C 4.740004 4.792662 2.440234 4.674407 6.151395 21 C 4.803389 2.523904 3.401658 5.991376 5.400262 22 C 3.912923 4.502695 6.154000 4.781116 2.437255 23 C 5.074037 5.063091 2.795241 5.183856 6.521674 24 C 4.924326 5.525272 6.981921 5.317988 3.577938 25 C 5.570152 3.465558 4.006150 6.469610 6.135780 26 C 6.153825 6.678319 8.287729 6.582860 4.722097 27 C 5.200119 5.759620 6.970124 5.365731 4.115427 28 C 7.343974 7.804645 9.381876 7.655484 5.970183 29 C 6.561705 7.031581 8.235461 6.632394 5.500954 30 C 7.521939 7.961377 9.361820 7.679726 6.298334 31 C 8.895120 9.283954 10.655545 8.982852 7.708570 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845156 1.092482 3.455547 4.187422 2.617626 34 H 2.745127 1.088800 2.861436 4.219293 3.075409 35 H 2.163787 4.186895 3.522911 1.090987 2.739410 36 H 2.169382 4.235550 2.687244 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728878 39 H 3.744754 3.881857 2.131041 3.612733 4.906711 40 H 5.162145 5.049916 3.426957 5.638182 6.479274 41 H 5.623024 5.705322 3.426524 5.378749 7.006465 42 H 4.968740 2.862451 3.710881 6.238022 5.567071 43 H 4.949706 5.363119 7.152791 5.830718 3.498245 44 H 6.419519 4.448303 4.798241 7.183164 6.978523 45 H 6.339609 6.865945 8.569701 6.883038 4.849193 46 H 4.546130 5.144272 6.109904 4.615919 3.708380 47 H 8.285433 8.716929 10.374164 8.627447 6.868295 48 H 7.026935 7.458795 8.474956 6.967904 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619837 6.751357 0.000000 19 C 1.385809 2.786106 7.982945 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438157 4.091351 6.838627 4.145988 4.710859 22 C 6.647809 7.242816 1.373360 8.010547 8.523333 23 C 2.370400 2.387672 8.613410 1.388714 1.387846 24 C 7.880093 7.709291 1.467750 9.231641 9.085140 25 C 4.601336 4.081852 7.278751 5.196788 4.729760 26 C 9.105944 9.076195 2.508231 10.472743 10.449040 27 C 8.052209 7.459984 2.478454 9.349469 8.834833 28 C 10.292100 10.056607 3.777494 11.648700 11.439543 29 C 9.368396 8.618609 3.758438 10.645416 9.979157 30 C 10.413016 9.855471 4.267171 11.730544 11.230196 31 C 11.752555 11.064295 5.695748 13.053170 12.426119 32 H 2.755111 3.855737 4.315419 3.988771 4.828906 33 H 4.123288 4.468838 3.610829 5.446873 5.718832 34 H 2.909496 4.161984 4.710908 4.189725 5.156944 35 H 4.552320 3.809470 4.074758 5.574089 4.968779 36 H 3.364327 2.985235 5.339779 4.150944 3.836329 37 H 4.554225 4.615820 4.323937 5.523080 5.571907 38 H 3.982403 2.867090 4.857861 5.029798 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650904 1.083854 3.414734 41 H 3.846462 2.167060 8.857132 3.404415 1.084604 42 H 3.346064 4.591627 7.107755 3.979112 5.090593 43 H 7.566520 8.278678 2.219612 8.920992 9.547909 44 H 5.482122 4.606851 7.994543 5.956907 5.141102 45 H 9.245338 9.484011 2.740933 10.617531 10.833433 46 H 7.273089 6.486968 2.665758 8.524206 7.850022 47 H 11.233628 11.093894 4.655401 12.600027 12.476183 48 H 9.695545 8.687900 4.628098 10.914038 10.011033 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711878 8.834449 0.000000 24 C 7.857902 2.536434 9.744887 0.000000 25 C 2.089669 7.649417 5.229564 7.998816 0.000000 26 C 8.954530 3.030227 11.058678 1.403574 9.168585 27 C 7.979748 3.768084 9.669156 1.403586 7.765781 28 C 10.001029 4.411827 12.147704 2.425105 10.003176 29 C 9.135253 4.951212 10.891637 2.425922 8.729781 30 C 10.085361 5.212706 12.075195 2.799658 9.806295 31 C 11.320442 6.617607 13.334539 4.228262 10.891806 32 H 4.797430 4.233917 4.856188 5.688927 5.924346 33 H 3.247615 3.774732 6.101613 4.628384 3.889823 34 H 2.645931 4.495228 5.140689 5.978524 4.132535 35 H 6.304383 4.871083 5.720411 4.863600 6.451922 36 H 5.961864 5.803230 4.323618 6.375084 6.415189 37 H 6.875988 4.698000 5.949091 5.370885 7.496785 38 H 3.671575 5.579681 5.076558 5.535313 3.129975 39 H 4.555907 7.206195 3.375134 7.309509 4.105566 40 H 4.635732 8.529849 2.164046 9.964680 5.930755 41 H 5.521459 9.389669 2.146654 9.745901 5.205966 42 H 1.080770 6.920700 4.803168 8.245121 3.149570 43 H 7.583063 1.081193 9.807261 2.945889 8.443065 44 H 3.134987 8.478681 5.778042 8.577839 1.081206 45 H 9.134314 2.739035 11.322259 2.164496 9.572898 46 H 7.321174 4.028628 8.747728 2.148060 6.997918 47 H 10.884277 5.077075 13.148076 3.409861 10.945883 48 H 9.437018 5.892746 11.026524 3.411012 8.802495 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402400 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810464 6.134054 8.076501 7.512415 8.386174 33 H 5.729697 4.906701 6.822972 6.145751 7.004423 34 H 7.021951 6.424121 8.241402 7.736825 8.559397 35 H 6.186996 4.660433 7.124842 5.841023 6.979154 36 H 7.660835 6.340010 8.715113 7.573974 8.679958 37 H 6.510596 5.574520 7.607212 6.818804 7.744366 38 H 6.873969 5.161438 7.720608 6.237156 7.446330 39 H 8.703665 6.880745 9.574885 7.945433 9.240765 40 H 11.149281 10.189553 12.374634 11.513535 12.544619 41 H 11.132869 9.363538 12.047636 10.425988 11.729002 42 H 9.277070 8.527492 10.405566 9.740994 10.619061 43 H 2.927947 4.311002 4.259806 5.312146 5.292810 44 H 9.750273 8.194430 10.476563 9.039884 10.153675 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319118 3.301870 0.000000 34 H 9.922235 2.578395 1.778530 0.000000 35 H 8.218476 3.061680 4.287967 4.726963 0.000000 36 H 9.954881 2.501475 4.742702 4.520647 1.775697 37 H 9.050327 2.484128 4.905693 4.855740 1.774315 38 H 8.611323 4.033207 2.565759 3.473827 3.486037 39 H 10.380503 4.308751 4.507655 4.621860 3.489783 40 H 13.894231 4.521064 6.126064 4.663044 6.454498 41 H 12.859149 5.806972 6.570260 6.160508 5.525892 42 H 11.902004 4.726178 3.641570 2.544433 6.711318 43 H 6.626886 5.172552 4.590402 5.260754 5.933787 44 H 11.144814 6.857487 4.779712 5.184144 7.047416 45 H 4.583158 6.842911 5.942484 7.045513 6.646664 46 H 4.597875 5.562345 4.407710 5.911485 3.817318 47 H 2.673530 8.957457 7.718410 9.087681 8.140892 48 H 2.673378 8.041154 6.631855 8.262733 6.066182 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982528 4.821385 0.000000 39 H 3.131065 4.670168 2.395804 0.000000 40 H 4.963739 6.182566 6.006873 4.954178 0.000000 41 H 4.503584 6.272921 4.732644 2.501318 4.303077 42 H 6.195806 7.015680 4.497001 5.225859 4.232052 43 H 6.849295 5.675181 6.556686 8.260954 9.374979 44 H 7.091295 8.242625 3.648790 4.462453 6.722091 45 H 7.969805 6.712225 7.409287 9.222965 11.206596 46 H 5.513272 4.975227 4.239793 5.852975 9.414976 47 H 9.700040 8.515761 8.756413 10.637380 13.289661 48 H 7.821498 7.238578 6.321505 7.909402 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990860 0.000000 43 H 10.432566 7.585257 0.000000 44 H 5.411267 4.166685 9.274858 0.000000 45 H 11.589531 9.336303 2.281891 10.236943 0.000000 46 H 8.334120 7.931604 4.777177 7.398066 4.298750 47 H 13.104862 11.244221 4.716770 11.428419 2.459645 48 H 10.351449 10.131941 6.331944 8.992190 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058558717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515910524 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3314 3005. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001303 -0.000001728 -0.000001181 2 9 0.000000939 -0.000001151 0.000001013 3 9 -0.000000557 0.000000927 0.000002590 4 8 -0.000000535 0.000000939 0.000000769 5 7 0.000000662 -0.000000349 0.000001672 6 7 -0.000000149 -0.000000460 -0.000001159 7 7 -0.000000344 0.000000246 0.000002735 8 7 -0.000000078 -0.000000388 0.000003627 9 7 -0.000000704 0.000001113 -0.000003264 10 6 -0.000000076 0.000000331 0.000000401 11 6 0.000000387 -0.000000516 -0.000000491 12 6 0.000000281 -0.000000803 0.000001080 13 6 0.000000014 0.000000265 0.000001374 14 6 -0.000000391 0.000000753 -0.000001125 15 6 0.000000435 -0.000000382 -0.000001629 16 6 0.000000448 -0.000000315 0.000001433 17 6 -0.000000992 0.000001155 0.000001138 18 6 0.000000903 -0.000000476 -0.000001614 19 6 -0.000000277 -0.000000168 0.000001572 20 6 -0.000000860 0.000001326 0.000001956 21 6 0.000000456 -0.000000678 0.000003328 22 6 0.000001092 -0.000001469 -0.000002141 23 6 -0.000000565 0.000000630 0.000002068 24 6 -0.000000029 -0.000000396 -0.000002172 25 6 0.000000414 -0.000000098 0.000003714 26 6 0.000000326 -0.000000744 -0.000002748 27 6 -0.000000383 0.000000370 -0.000001455 28 6 0.000000434 -0.000000346 -0.000003073 29 6 -0.000000786 0.000000963 -0.000002299 30 6 -0.000000301 0.000000307 -0.000002450 31 6 -0.000000370 0.000000994 -0.000003155 32 1 0.000000388 -0.000000739 -0.000000553 33 1 0.000000530 -0.000000849 0.000000778 34 1 0.000000938 -0.000001251 0.000001188 35 1 -0.000000741 0.000001015 -0.000001293 36 1 -0.000000638 0.000000803 -0.000000925 37 1 -0.000000207 0.000000305 -0.000002053 38 1 -0.000000580 0.000000698 0.000001221 39 1 -0.000001168 0.000001601 0.000001265 40 1 0.000000451 -0.000000641 0.000001941 41 1 -0.000001354 0.000001964 0.000002303 42 1 0.000000910 -0.000001659 0.000003256 43 1 0.000001426 -0.000002105 -0.000002112 44 1 -0.000000593 0.000000681 0.000004191 45 1 0.000001058 -0.000001390 -0.000002958 46 1 -0.000000623 0.000000896 -0.000001392 47 1 0.000000544 -0.000000738 -0.000003489 48 1 -0.000001039 0.000001557 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000101 Search for a local minimum. Step number 214 out of a maximum of 270 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 214 DE= 1.73D-11 DEPred=-1.29D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.13093104D-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: 0.32306 0.67694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.082841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634610 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953966 -0.905608 -1.479314 4 8 0 -0.769887 0.274418 -1.204641 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854317 2.696416 -0.350223 8 7 0 -3.725090 3.486004 0.631374 9 7 0 8.612472 0.930578 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304556 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536709 -0.889502 15 6 0 0.488937 -1.406940 0.914054 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972009 0.160034 20 6 0 -4.752578 -0.369367 -2.133830 21 6 0 -3.259339 2.458866 1.324979 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660631 -0.748165 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835241 3.584358 -0.383859 26 6 0 5.139125 -0.645845 1.221781 27 6 0 3.981907 -0.108049 -0.832018 28 6 0 6.341862 -0.258892 0.652612 29 6 0 5.179296 0.280066 -1.412967 30 6 0 6.366929 0.207644 -0.670666 31 6 0 7.604543 0.605918 -1.262781 32 1 0 -1.531696 -2.009326 1.068486 33 1 0 -0.329675 1.063314 1.196391 34 1 0 -1.763207 0.383646 2.000261 35 1 0 -0.133373 -2.135622 -1.652291 36 1 0 -1.793942 -2.674865 -1.328523 37 1 0 -0.424955 -3.511920 -0.571097 38 1 0 -0.984559 1.224245 -1.279156 39 1 0 -2.686341 0.080430 -2.518310 40 1 0 -5.988808 -1.266205 0.920319 41 1 0 -5.089219 -0.205173 -3.151710 42 1 0 -3.685185 2.035969 2.223799 43 1 0 3.094479 -1.210520 3.240057 44 1 0 -2.900067 4.327747 -1.166277 45 1 0 5.136997 -1.019464 2.240743 46 1 0 3.056239 -0.054328 -1.394942 47 1 0 7.263712 -0.320153 1.221971 48 1 0 5.202749 0.640947 -2.436283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686939 3.058257 4.819708 7 N 5.870440 4.594911 6.344749 2.787848 1.350815 8 N 7.094316 4.641354 5.845245 4.734814 2.188177 9 N 9.345411 12.815766 15.676610 9.420779 11.088903 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594868 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558642 21 C 5.883533 3.513151 5.730097 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079524 6.601704 25 C 7.016884 5.123131 6.190615 3.986863 2.087489 26 C 4.703081 8.725500 12.393799 6.453746 7.751399 27 C 4.966722 8.026109 10.984007 4.781703 6.661514 28 C 6.077430 9.993780 13.481186 7.369585 8.772061 29 C 6.285473 9.386910 12.191237 5.952832 7.821764 30 C 6.759673 10.293578 13.391770 7.157076 8.805785 31 C 8.184271 11.679871 14.638367 8.381191 10.045613 32 H 2.797564 2.362250 6.091838 3.311034 4.052558 33 H 3.242718 3.883171 7.410619 2.565366 2.075257 34 H 3.292178 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960455 6.932774 2.532555 5.180698 36 H 4.822496 3.921078 5.457001 3.124469 5.120378 37 H 3.893421 4.634324 7.088421 3.854440 5.911095 38 H 5.145708 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762111 5.370551 42 H 5.779748 3.089599 5.748987 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123915 6.627223 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959604 8.008248 46 H 4.892907 7.391559 10.046691 3.844936 5.982871 47 H 6.781244 10.861346 14.483855 8.413125 9.690659 48 H 7.109330 9.854704 12.292003 6.109310 8.119354 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381872 1.549781 13 C 4.631071 3.311403 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865022 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593331 4.419227 12.084300 2.544848 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041403 4.743088 14.145605 3.860762 20 C 6.782831 4.580415 4.854480 13.433753 3.839953 21 C 6.063979 2.199277 1.324018 12.357168 3.507060 22 C 2.314894 6.420807 7.942124 7.768187 4.752869 23 C 7.360571 5.196235 4.986552 14.383587 4.326882 24 C 2.448881 6.707901 8.676399 5.391769 5.483911 25 C 6.430243 1.323550 1.353589 11.829838 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492971 8.628820 4.832618 5.528863 28 C 4.870018 8.770226 10.740959 3.509771 7.875785 29 C 4.211877 7.512648 9.682224 3.509991 6.822330 30 C 5.063325 8.595671 10.690734 2.592111 7.896367 31 C 6.457771 9.730004 11.842436 1.163507 9.212528 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997230 2.717273 4.209217 9.414389 2.165401 34 H 4.020363 3.298785 3.917583 11.044454 2.202766 35 H 2.764022 5.292034 7.051116 9.268223 2.818815 36 H 4.039421 5.459980 6.747357 11.021163 2.763028 37 H 3.252519 6.374582 7.829927 10.138474 3.497047 38 H 3.751706 1.945940 4.034376 9.612812 1.929712 39 H 5.198542 3.498035 4.753677 11.357117 2.708862 40 H 7.576367 5.866060 5.271755 15.004218 4.724331 41 H 7.518579 5.170313 5.458696 13.820471 4.711520 42 H 6.401225 3.227051 2.154068 12.969376 3.907833 43 H 3.358744 7.255677 8.681537 7.738357 5.765998 44 H 7.142051 2.102564 2.149592 12.017242 4.873372 45 H 4.093717 8.330627 10.071042 5.636205 7.081813 46 H 2.451905 5.724648 7.913680 5.653692 4.736426 47 H 5.836861 9.731903 11.644286 3.490803 8.861387 48 H 4.845709 7.640600 9.859572 3.491151 7.146745 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860727 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924326 5.525299 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469604 6.135780 26 C 6.153827 6.678335 8.287731 6.582859 4.722098 27 C 5.200117 5.759666 6.970133 5.365709 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561703 7.031629 8.235471 6.632372 5.500953 30 C 7.521939 7.961415 9.361827 7.679711 6.298334 31 C 8.895119 9.283995 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710864 6.238008 5.567077 43 H 4.949706 5.363116 7.152789 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339612 6.865948 8.569700 6.883047 4.849196 46 H 4.546126 5.144329 6.109916 4.615887 3.708377 47 H 8.285435 8.716946 10.374166 8.627446 6.868296 48 H 7.026932 7.458853 8.474968 6.967874 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838649 4.145974 4.710841 22 C 6.647813 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709290 1.467750 9.231647 9.085138 25 C 4.601332 4.081841 7.278764 5.196784 4.729749 26 C 9.105950 9.076192 2.508231 10.472749 10.449036 27 C 8.052221 7.459986 2.478453 9.349477 8.834831 28 C 10.292108 10.056605 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645425 9.979155 30 C 10.413027 9.855471 4.267171 11.730552 11.230193 31 C 11.752568 11.064296 5.695749 13.053179 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710928 4.189727 5.156945 35 H 4.552307 3.809457 4.074757 5.574073 4.968762 36 H 3.364313 2.985234 5.339777 4.150928 3.836322 37 H 4.554219 4.615819 4.323928 5.523074 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107781 3.979090 5.090570 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606842 7.994553 5.956905 5.141093 45 H 9.245342 9.484007 2.740934 10.617535 10.833430 46 H 7.273103 6.486972 2.665758 8.524216 7.850021 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695560 8.687904 4.628097 10.914047 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998843 0.000000 26 C 8.954556 3.030227 11.058679 1.403573 9.168599 27 C 7.979808 3.768085 9.669158 1.403586 7.765837 28 C 10.001066 4.411828 12.147705 2.425106 10.003202 29 C 9.135320 4.951214 10.891639 2.425923 8.729846 30 C 10.085417 5.212707 12.075196 2.799659 9.806344 31 C 11.320505 6.617609 13.334541 4.228263 10.891864 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628417 3.889821 34 H 2.645932 4.495235 5.140691 5.978553 4.132535 35 H 6.304373 4.871089 5.720393 4.863594 6.451914 36 H 5.961850 5.803233 4.323605 6.375078 6.415183 37 H 6.875981 4.698004 5.949085 5.370867 7.496779 38 H 3.671570 5.579667 5.076559 5.535321 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105554 40 H 4.635721 8.529857 2.164046 9.964688 5.930753 41 H 5.521440 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920713 4.803144 8.245161 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443056 44 H 3.134987 8.478673 5.778037 8.577864 1.081206 45 H 9.134323 2.739034 11.322260 2.164496 9.572893 46 H 7.321245 4.028629 8.747730 2.148060 6.997990 47 H 10.884307 5.077075 13.148076 3.409861 10.945900 48 H 9.437099 5.892748 11.026526 3.411013 8.802578 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729716 4.906759 6.823000 6.145811 7.004469 34 H 7.021970 6.424166 8.241429 7.736873 8.559436 35 H 6.186999 4.660411 7.124841 5.841000 6.979141 36 H 7.660835 6.339992 8.715109 7.573955 8.679946 37 H 6.510590 5.574482 7.607198 6.818763 7.744337 38 H 6.873967 5.161466 7.720613 6.237186 7.446349 39 H 8.703658 6.880744 9.574880 7.945431 9.240761 40 H 11.149288 10.189562 12.374642 11.513546 12.544629 41 H 11.132863 9.363532 12.047628 10.425981 11.728995 42 H 9.277102 8.527552 10.405608 9.741062 10.619120 43 H 2.927946 4.311005 4.259807 5.312150 5.292814 44 H 9.750284 8.194485 10.476586 9.039949 10.153723 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319168 3.301868 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050296 2.484130 4.905697 4.855742 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308757 4.507653 4.621861 3.489774 40 H 13.894242 4.521065 6.126064 4.663045 6.454482 41 H 12.859141 5.806978 6.570258 6.160509 5.525875 42 H 11.902069 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260758 5.933794 44 H 11.144871 6.857484 4.779711 5.184144 7.047407 45 H 4.583157 6.842915 5.942486 7.045521 6.646677 46 H 4.597876 5.562342 4.407782 5.911538 3.817282 47 H 2.673530 8.957458 7.718430 9.087702 8.140895 48 H 2.673378 8.041151 6.631925 8.262788 6.066150 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195785 7.015669 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556670 8.260945 9.374988 44 H 7.091291 8.242620 3.648786 4.462440 6.722090 45 H 7.969813 6.712234 7.409276 9.222958 11.206603 46 H 5.513246 4.975176 4.239835 5.852976 9.414986 47 H 9.700040 8.515754 8.756413 10.637373 13.289669 48 H 7.821472 7.238527 6.321547 7.909402 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585270 0.000000 44 H 5.411256 4.166685 9.274846 0.000000 45 H 11.589525 9.336319 2.281887 10.236935 0.000000 46 H 8.334115 7.931672 4.777181 7.398138 4.298749 47 H 13.104854 11.244257 4.716771 11.428434 2.459644 48 H 10.351442 10.132019 6.331948 8.992276 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056398466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513749718 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3102 1660. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001213 -0.000001703 -0.000001351 2 9 0.000000804 -0.000001136 0.000000902 3 9 -0.000000689 0.000000897 0.000002566 4 8 -0.000000507 0.000000766 0.000000572 5 7 0.000000326 -0.000000574 0.000002373 6 7 0.000000118 -0.000000170 -0.000001326 7 7 -0.000000138 0.000000198 0.000002478 8 7 0.000000391 -0.000000519 0.000003897 9 7 -0.000000865 0.000001132 -0.000003215 10 6 -0.000000080 0.000000046 0.000000521 11 6 0.000000179 -0.000000230 -0.000000555 12 6 0.000000473 -0.000000757 0.000001133 13 6 -0.000000242 0.000000249 0.000001205 14 6 -0.000000383 0.000000572 -0.000001224 15 6 0.000000431 -0.000000596 -0.000001143 16 6 0.000000251 -0.000000336 0.000001304 17 6 -0.000000763 0.000001098 0.000001444 18 6 0.000000544 -0.000000680 -0.000001755 19 6 0.000000138 -0.000000134 0.000001789 20 6 -0.000000960 0.000001333 0.000001892 21 6 0.000000524 -0.000000755 0.000003042 22 6 0.000001109 -0.000001532 -0.000001919 23 6 -0.000000497 0.000000681 0.000002158 24 6 0.000000187 -0.000000318 -0.000002129 25 6 -0.000000287 0.000000284 0.000003679 26 6 0.000000494 -0.000000787 -0.000002703 27 6 -0.000000383 0.000000516 -0.000001768 28 6 0.000000300 -0.000000479 -0.000002791 29 6 -0.000000864 0.000000934 -0.000002239 30 6 -0.000000459 0.000000395 -0.000002614 31 6 -0.000000095 0.000000983 -0.000003236 32 1 0.000000495 -0.000000706 -0.000000577 33 1 0.000000565 -0.000000776 0.000000850 34 1 0.000000912 -0.000001292 0.000001077 35 1 -0.000000719 0.000001042 -0.000001288 36 1 -0.000000581 0.000000825 -0.000000883 37 1 -0.000000223 0.000000339 -0.000002030 38 1 -0.000000586 0.000000798 0.000001250 39 1 -0.000001118 0.000001585 0.000001267 40 1 0.000000428 -0.000000629 0.000001908 41 1 -0.000001408 0.000001974 0.000002184 42 1 0.000001029 -0.000001470 0.000002996 43 1 0.000001468 -0.000002080 -0.000002139 44 1 -0.000000525 0.000000683 0.000004126 45 1 0.000001041 -0.000001425 -0.000002962 46 1 -0.000000599 0.000000907 -0.000001378 47 1 0.000000607 -0.000000758 -0.000003463 48 1 -0.000001058 0.000001603 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004126 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000043 Search for a local minimum. Step number 215 out of a maximum of 270 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 215 DE= 6.82D-12 DEPred=-3.08D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.91552476D-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: 0.71505 0.28495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 -0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 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-0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 -0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 -0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.111942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634620 2.626966 2 9 0 -3.562396 -1.014984 1.752427 3 9 0 -6.953969 -0.905604 -1.479306 4 8 0 -0.769888 0.274410 -1.204647 5 7 0 -2.137335 1.986084 0.763335 6 7 0 1.555954 -1.069001 0.257762 7 7 0 -1.854312 2.696412 -0.350233 8 7 0 -3.725079 3.486008 0.631369 9 7 0 8.612468 0.930596 -1.744876 10 6 0 -1.497532 -0.216582 -0.102437 11 6 0 -0.873335 -1.583195 0.304556 12 6 0 -1.380399 0.793583 1.067037 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536715 -0.889500 15 6 0 0.488936 -1.406945 0.914054 16 6 0 -3.934269 -0.801751 0.468438 17 6 0 -3.417888 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972004 0.160040 20 6 0 -4.752581 -0.369370 -2.133827 21 6 0 -3.259329 2.458871 1.324974 22 6 0 2.411234 -1.234821 2.402461 23 6 0 -5.660633 -0.748163 -1.155014 24 6 0 3.942451 -0.572230 0.492005 25 6 0 -2.835233 3.584358 -0.383867 26 6 0 5.139124 -0.645854 1.221779 27 6 0 3.981903 -0.108036 -0.832012 28 6 0 6.341860 -0.258897 0.652612 29 6 0 5.179291 0.280084 -1.412959 30 6 0 6.366925 0.207653 -0.670662 31 6 0 7.604539 0.605932 -1.262775 32 1 0 -1.531698 -2.009327 1.068487 33 1 0 -0.329670 1.063311 1.196383 34 1 0 -1.763201 0.383648 2.000257 35 1 0 -0.133374 -2.135631 -1.652290 36 1 0 -1.793945 -2.674870 -1.328522 37 1 0 -0.424960 -3.511926 -0.571094 38 1 0 -0.984558 1.224238 -1.279163 39 1 0 -2.686343 0.080421 -2.518312 40 1 0 -5.988809 -1.266196 0.920326 41 1 0 -5.089223 -0.205179 -3.151707 42 1 0 -3.685174 2.035978 2.223797 43 1 0 3.094479 -1.210530 3.240056 44 1 0 -2.900059 4.327744 -1.166287 45 1 0 5.136997 -1.019485 2.240737 46 1 0 3.056233 -0.054308 -1.394934 47 1 0 7.263711 -0.320165 1.221968 48 1 0 5.202742 0.640976 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998376 3.466340 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058257 4.819702 7 N 5.870446 4.594910 6.344749 2.787847 1.350815 8 N 7.094321 4.641354 5.845249 4.734815 2.188177 9 N 9.345411 12.815761 15.676610 9.420776 11.088887 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593846 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112574 6.391459 2.828921 4.996974 15 C 1.749285 4.155694 7.834306 2.983368 4.293327 16 C 5.234478 1.353656 3.594869 3.737733 3.329859 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298831 5.637171 19 C 6.553961 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558644 21 C 5.883536 3.513151 5.730100 4.167513 1.340834 22 C 1.712618 6.012914 10.143152 5.040688 5.809513 23 C 7.505219 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622822 11.078320 5.079524 6.601695 25 C 7.016889 5.123130 6.190616 3.986863 2.087489 26 C 4.703081 8.725497 12.393798 6.453747 7.751395 27 C 4.966721 8.026103 10.984007 4.781698 6.661497 28 C 6.077430 9.993776 13.481186 7.369585 8.772055 29 C 6.285473 9.386904 12.191237 5.952827 7.821745 30 C 6.759673 10.293572 13.391769 7.157073 8.805771 31 C 8.184272 11.679865 14.638367 8.381188 10.045598 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410620 2.565366 2.075257 34 H 3.292181 2.292312 6.380721 3.357084 2.058581 35 H 4.400363 4.960457 6.932778 2.532554 5.180698 36 H 4.822495 3.921082 5.457003 3.124466 5.120378 37 H 3.893417 4.634326 7.088422 3.854440 5.911095 38 H 5.145713 4.566169 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972097 2.577397 2.611474 5.841756 5.043394 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779751 3.089600 5.748991 4.832829 2.128672 43 H 2.449533 6.823874 11.105704 6.074023 6.612440 44 H 7.958826 6.123914 6.627224 4.579150 3.128667 45 H 4.435731 8.713089 12.650817 6.959606 8.008250 46 H 4.892906 7.391552 10.046690 3.844927 5.982848 47 H 6.781244 10.861343 14.483855 8.413126 9.690655 48 H 7.109329 9.854697 12.292002 6.109302 8.119330 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984053 2.255388 0.000000 9 N 7.602850 10.705915 12.821534 0.000000 10 C 3.190633 2.945205 4.382877 10.306586 0.000000 11 C 2.483552 4.439155 5.825467 10.024958 1.556565 12 C 3.570198 2.419505 3.596732 10.381860 1.549781 13 C 4.631069 3.311403 4.125345 11.732347 1.531776 14 C 3.005331 5.364983 6.865023 10.069399 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500760 4.151336 4.295950 12.857698 2.570216 17 C 5.440478 3.593331 4.419230 12.084300 2.544848 18 C 1.375787 5.981895 7.792346 6.859242 4.381872 19 C 6.831899 5.041402 4.743090 14.145602 3.860762 20 C 6.782831 4.580415 4.854484 13.433753 3.839953 21 C 6.063973 2.199276 1.324018 12.357150 3.507061 22 C 2.314894 6.420810 7.942124 7.768187 4.752870 23 C 7.360570 5.196234 4.986555 14.383587 4.326882 24 C 2.448881 6.707894 8.676390 5.391770 5.483909 25 C 6.430238 1.323550 1.353589 11.829820 4.039281 26 C 3.734634 7.908863 9.797702 4.832220 6.781078 27 C 2.827771 6.492953 8.628801 4.832619 5.528857 28 C 4.870018 8.770221 10.740951 3.509772 7.875783 29 C 4.211877 7.512629 9.682202 3.509991 6.822324 30 C 5.063325 8.595658 10.690718 2.592111 7.896363 31 C 6.457772 9.729990 11.842418 1.163507 9.212524 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997222 2.717273 4.209217 9.414374 2.165401 34 H 4.020357 3.298785 3.917583 11.044441 2.202766 35 H 2.764024 5.292034 7.051118 9.268229 2.818815 36 H 4.039423 5.459978 6.747360 11.021169 2.763028 37 H 3.252523 6.374582 7.829929 10.138484 3.497047 38 H 3.751704 1.945940 4.034376 9.612805 1.929712 39 H 5.198542 3.498036 4.753681 11.357118 2.708862 40 H 7.576366 5.866059 5.271756 15.004215 4.724331 41 H 7.518580 5.170313 5.458700 13.820473 4.711520 42 H 6.401219 3.227051 2.154068 12.969357 3.907834 43 H 3.358744 7.255680 8.681537 7.738357 5.765999 44 H 7.142046 2.102564 2.149592 12.017223 4.873372 45 H 4.093716 8.330631 10.071044 5.636206 7.081814 46 H 2.451906 5.724623 7.913655 5.653692 4.736418 47 H 5.836861 9.731901 11.644281 3.490803 8.861386 48 H 4.845710 7.640575 9.859544 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635875 1.395881 3.610505 4.890129 18 C 3.665094 4.402278 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852881 5.828857 20 C 4.740003 4.792661 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401647 5.991368 5.400266 22 C 3.912923 4.502695 6.153998 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183848 6.521674 24 C 4.924326 5.525291 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678331 8.287731 6.582859 4.722097 27 C 5.200117 5.759652 6.970130 5.365716 4.115426 28 C 7.343974 7.804662 9.381879 7.655480 5.970183 29 C 6.561703 7.031614 8.235467 6.632379 5.500953 30 C 7.521939 7.961404 9.361825 7.679716 6.298334 31 C 8.895120 9.283984 10.655551 8.982841 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861438 4.219294 3.075416 35 H 2.163787 4.186896 3.522902 1.090987 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162144 5.049916 3.426957 5.638172 6.479276 41 H 5.623023 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710866 6.238010 5.567076 43 H 4.949706 5.363116 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865948 8.569701 6.883043 4.849195 46 H 4.546127 5.144310 6.109912 4.615898 3.708378 47 H 8.285434 8.716943 10.374166 8.627446 6.868295 48 H 7.026933 7.458834 8.474964 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438147 4.091338 6.838643 4.145976 4.710845 22 C 6.647812 7.242812 1.373359 8.010550 8.523331 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709290 1.467750 9.231645 9.085138 25 C 4.601332 4.081843 7.278760 5.196785 4.729752 26 C 9.105948 9.076192 2.508231 10.472747 10.449037 27 C 8.052217 7.459984 2.478453 9.349474 8.834831 28 C 10.292106 10.056605 3.777494 11.648704 11.439540 29 C 9.368404 8.618609 3.758438 10.645421 9.979154 30 C 10.413024 9.855470 4.267171 11.730549 11.230193 31 C 11.752564 11.064295 5.695749 13.053176 12.426116 32 H 2.755113 3.855741 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610844 5.446873 5.718831 34 H 2.909498 4.161985 4.710922 4.189727 5.156945 35 H 4.552310 3.809459 4.074758 5.574077 4.968765 36 H 3.364317 2.985233 5.339778 4.150932 3.836323 37 H 4.554221 4.615818 4.323931 5.523075 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857128 3.404414 1.084604 42 H 3.346048 4.591611 7.107774 3.979093 5.090574 43 H 7.566522 8.278674 2.219612 8.920995 9.547906 44 H 5.482119 4.606844 7.994550 5.956905 5.141095 45 H 9.245341 9.484008 2.740933 10.617534 10.833431 46 H 7.273098 6.486970 2.665758 8.524212 7.850020 47 H 11.233633 11.093891 4.655401 12.600031 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711864 8.834449 0.000000 24 C 7.857928 2.536433 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998835 0.000000 26 C 8.954551 3.030227 11.058678 1.403573 9.168596 27 C 7.979789 3.768085 9.669156 1.403586 7.765819 28 C 10.001058 4.411828 12.147705 2.425106 10.003196 29 C 9.135299 4.951213 10.891638 2.425923 8.729825 30 C 10.085401 5.212707 12.075195 2.799659 9.806329 31 C 11.320488 6.617609 13.334540 4.228263 10.891847 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628408 3.889822 34 H 2.645932 4.495233 5.140691 5.978545 4.132535 35 H 6.304375 4.871088 5.720397 4.863596 6.451915 36 H 5.961852 5.803232 4.323607 6.375080 6.415183 37 H 6.875982 4.698003 5.949085 5.370872 7.496780 38 H 3.671571 5.579671 5.076559 5.535318 3.129971 39 H 4.555895 7.206189 3.375134 7.309505 4.105556 40 H 4.635722 8.529855 2.164046 9.964685 5.930753 41 H 5.521444 9.389664 2.146654 9.745896 5.205957 42 H 1.080770 6.920710 4.803148 8.245151 3.149570 43 H 7.583067 1.081193 9.807262 2.945890 8.443059 44 H 3.134987 8.478674 5.778038 8.577856 1.081206 45 H 9.134324 2.739035 11.322259 2.164496 9.572897 46 H 7.321222 4.028628 8.747728 2.148060 6.997965 47 H 10.884302 5.077076 13.148076 3.409861 10.945897 48 H 9.437073 5.892747 11.026524 3.411013 8.802550 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729712 4.906740 6.822993 6.145792 7.004456 34 H 7.021965 6.424152 8.241422 7.736858 8.559424 35 H 6.186998 4.660419 7.124841 5.841007 6.979145 36 H 7.660834 6.339998 8.715110 7.573962 8.679950 37 H 6.510591 5.574494 7.607201 6.818776 7.744346 38 H 6.873968 5.161456 7.720612 6.237176 7.446343 39 H 8.703660 6.880743 9.574881 7.945430 9.240761 40 H 11.149286 10.189559 12.374640 11.513542 12.544626 41 H 11.132864 9.363533 12.047630 10.425982 11.728996 42 H 9.277095 8.527533 10.405598 9.741041 10.619104 43 H 2.927947 4.311003 4.259807 5.312148 5.292813 44 H 9.750282 8.194466 10.476580 9.039927 10.153708 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319154 3.301868 0.000000 34 H 9.922265 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726965 0.000000 36 H 9.954872 2.501474 4.742704 4.520646 1.775697 37 H 9.050306 2.484129 4.905696 4.855742 1.774315 38 H 8.611339 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308755 4.507653 4.621861 3.489775 40 H 13.894239 4.521065 6.126064 4.663045 6.454485 41 H 12.859143 5.806976 6.570259 6.160509 5.525878 42 H 11.902051 4.726170 3.641575 2.544434 6.711307 43 H 6.626889 5.172553 4.590397 5.260756 5.933792 44 H 11.144854 6.857484 4.779711 5.184144 7.047408 45 H 4.583158 6.842913 5.942488 7.045520 6.646672 46 H 4.597876 5.562343 4.407758 5.911521 3.817294 47 H 2.673531 8.957458 7.718426 9.087697 8.140893 48 H 2.673378 8.041152 6.631902 8.262770 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131070 4.670167 2.395804 0.000000 40 H 4.963724 6.182560 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303077 42 H 6.195788 7.015671 4.496996 5.225845 4.232035 43 H 6.849298 5.675186 6.556674 8.260947 9.374985 44 H 7.091291 8.242620 3.648786 4.462443 6.722090 45 H 7.969810 6.712230 7.409280 9.222960 11.206601 46 H 5.513255 4.975193 4.239820 5.852975 9.414982 47 H 9.700040 8.515755 8.756414 10.637375 13.289667 48 H 7.821481 7.238544 6.321533 7.909400 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990841 0.000000 43 H 10.432561 7.585267 0.000000 44 H 5.411258 4.166685 9.274848 0.000000 45 H 11.589526 9.336319 2.281889 10.236940 0.000000 46 H 8.334115 7.931650 4.777179 7.398113 4.298749 47 H 13.104855 11.244250 4.716771 11.428431 2.459644 48 H 10.351442 10.131995 6.331946 8.992247 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058009358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515360641 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2748 1893. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2447 948. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001210 -0.000001702 -0.000001297 2 9 0.000000826 -0.000001164 0.000001014 3 9 -0.000000613 0.000000897 0.000002596 4 8 -0.000000543 0.000000780 0.000000611 5 7 0.000000447 -0.000000403 0.000002067 6 7 0.000000084 -0.000000208 -0.000001326 7 7 -0.000000243 0.000000183 0.000002688 8 7 0.000000161 -0.000000388 0.000003911 9 7 -0.000000764 0.000001151 -0.000003264 10 6 -0.000000040 0.000000102 0.000000524 11 6 0.000000184 -0.000000277 -0.000000589 12 6 0.000000448 -0.000000687 0.000001163 13 6 -0.000000139 0.000000276 0.000001072 14 6 -0.000000383 0.000000573 -0.000001220 15 6 0.000000454 -0.000000563 -0.000001192 16 6 0.000000261 -0.000000341 0.000001314 17 6 -0.000000831 0.000001106 0.000001384 18 6 0.000000546 -0.000000668 -0.000001791 19 6 -0.000000007 -0.000000155 0.000001731 20 6 -0.000000922 0.000001324 0.000001978 21 6 0.000000572 -0.000000944 0.000003168 22 6 0.000001098 -0.000001530 -0.000001884 23 6 -0.000000520 0.000000694 0.000002063 24 6 0.000000209 -0.000000316 -0.000002114 25 6 0.000000006 0.000000117 0.000003579 26 6 0.000000542 -0.000000752 -0.000002735 27 6 -0.000000340 0.000000518 -0.000001786 28 6 0.000000332 -0.000000365 -0.000003075 29 6 -0.000000577 0.000000923 -0.000002126 30 6 -0.000000278 0.000000434 -0.000002680 31 6 -0.000000665 0.000000812 -0.000002969 32 1 0.000000488 -0.000000712 -0.000000568 33 1 0.000000531 -0.000000796 0.000000849 34 1 0.000000913 -0.000001300 0.000001094 35 1 -0.000000725 0.000001041 -0.000001283 36 1 -0.000000578 0.000000825 -0.000000878 37 1 -0.000000227 0.000000349 -0.000002035 38 1 -0.000000576 0.000000781 0.000001240 39 1 -0.000001141 0.000001584 0.000001306 40 1 0.000000434 -0.000000642 0.000001926 41 1 -0.000001401 0.000001977 0.000002210 42 1 0.000000983 -0.000001484 0.000003033 43 1 0.000001465 -0.000002079 -0.000002129 44 1 -0.000000558 0.000000738 0.000004106 45 1 0.000001034 -0.000001411 -0.000002933 46 1 -0.000000621 0.000000893 -0.000001395 47 1 0.000000548 -0.000000751 -0.000003458 48 1 -0.000001085 0.000001563 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 Search for a local minimum. Step number 216 out of a maximum of 270 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 216 DE= -3.37D-11 DEPred=-4.11D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.72054390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 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2.10136 A77 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 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D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.372708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634584 2.626973 2 9 0 -3.562403 -1.015003 1.752417 3 9 0 -6.953956 -0.905619 -1.479337 4 8 0 -0.769885 0.274438 -1.204625 5 7 0 -2.137358 1.986086 0.763359 6 7 0 1.555960 -1.068995 0.257763 7 7 0 -1.854330 2.696426 -0.350199 8 7 0 -3.725122 3.485988 0.631383 9 7 0 8.612485 0.930534 -1.744902 10 6 0 -1.497533 -0.216569 -0.102425 11 6 0 -0.873330 -1.583182 0.304559 12 6 0 -1.380416 0.793588 1.067057 13 6 0 -2.971689 -0.418607 -0.466269 14 6 0 -0.802347 -2.536693 -0.889504 15 6 0 0.488941 -1.406928 0.914056 16 6 0 -3.934270 -0.801761 0.468428 17 6 0 -3.417879 -0.209597 -1.772299 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972022 0.160020 20 6 0 -4.752569 -0.369361 -2.133838 21 6 0 -3.259367 2.458851 1.324987 22 6 0 2.411237 -1.234790 2.402464 23 6 0 -5.660623 -0.748171 -1.155034 24 6 0 3.942459 -0.572231 0.492001 25 6 0 -2.835262 3.584358 -0.383839 26 6 0 5.139128 -0.645828 1.221784 27 6 0 3.981917 -0.108077 -0.832030 28 6 0 6.341867 -0.258885 0.652611 29 6 0 5.179307 0.280027 -1.412983 30 6 0 6.366938 0.207622 -0.670678 31 6 0 7.604554 0.605885 -1.262797 32 1 0 -1.531691 -2.009322 1.068487 33 1 0 -0.329689 1.063323 1.196412 34 1 0 -1.763220 0.383643 2.000273 35 1 0 -0.133371 -2.135599 -1.652293 36 1 0 -1.793937 -2.674853 -1.328523 37 1 0 -0.424943 -3.511903 -0.571106 38 1 0 -0.984561 1.224265 -1.279136 39 1 0 -2.686332 0.080451 -2.518305 40 1 0 -5.988808 -1.266227 0.920299 41 1 0 -5.089205 -0.205161 -3.151718 42 1 0 -3.685219 2.035944 2.223800 43 1 0 3.094480 -1.210493 3.240060 44 1 0 -2.900088 4.327751 -1.166254 45 1 0 5.136998 -1.019424 2.240754 46 1 0 3.056251 -0.054369 -1.394958 47 1 0 7.263715 -0.320133 1.221974 48 1 0 5.202763 0.640887 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546377 4.266722 6.301646 0.000000 5 N 4.998359 3.466341 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819725 7 N 5.870424 4.594912 6.344752 2.787847 1.350815 8 N 7.094306 4.641349 5.845230 4.734808 2.188177 9 N 9.345413 12.815781 15.676609 9.420787 11.088945 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593830 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112565 6.391448 2.828924 4.996973 15 C 1.749286 4.155699 7.834306 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329859 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254464 9.944074 4.298826 5.637189 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883525 3.513146 5.730085 4.167508 1.340835 22 C 1.712617 6.012922 10.143154 5.040674 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078320 5.079524 6.601726 25 C 7.016869 5.123129 6.190610 3.986859 2.087489 26 C 4.703081 8.725509 12.393798 6.453742 7.751411 27 C 4.966722 8.026123 10.984007 4.781712 6.661555 28 C 6.077430 9.993790 13.481186 7.369584 8.772082 29 C 6.285474 9.386925 12.191236 5.952842 7.821809 30 C 6.759674 10.293591 13.391769 7.157081 8.805819 31 C 8.184273 11.679885 14.638366 8.381197 10.045652 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242702 3.883171 7.410619 2.565363 2.075257 34 H 3.292171 2.292314 6.380723 3.357084 2.058581 35 H 4.400373 4.960448 6.932759 2.532555 5.180697 36 H 4.822502 3.921066 5.456989 3.124476 5.120376 37 H 3.893433 4.634320 7.088414 3.854441 5.911095 38 H 5.145694 4.566169 6.341148 0.976631 2.465988 39 H 6.426530 4.495174 4.501600 2.331557 3.834336 40 H 6.972103 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199761 2.600922 4.762112 5.370548 42 H 5.779743 3.089590 5.748970 4.832822 2.128672 43 H 2.449532 6.823884 11.105707 6.074007 6.612435 44 H 7.958806 6.123914 6.627219 4.579146 3.128667 45 H 4.435732 8.713097 12.650818 6.959596 8.008248 46 H 4.892907 7.391574 10.046690 3.844951 5.982922 47 H 6.781245 10.861355 14.483854 8.413121 9.690673 48 H 7.109331 9.854720 12.292001 6.109324 8.119409 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984075 2.255388 0.000000 9 N 7.602850 10.705970 12.821608 0.000000 10 C 3.190641 2.945205 4.382870 10.306602 0.000000 11 C 2.483552 4.439157 5.825462 10.024957 1.556566 12 C 3.570221 2.419505 3.596731 10.381905 1.549781 13 C 4.631073 3.311404 4.125332 11.732356 1.531776 14 C 3.005323 5.364984 6.865012 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151339 4.295939 12.857711 2.570215 17 C 5.440478 3.593331 4.419211 12.084301 2.544848 18 C 1.375787 5.981905 7.792366 6.859242 4.381876 19 C 6.831903 5.041406 4.743076 14.145612 3.860761 20 C 6.782830 4.580416 4.854462 13.433751 3.839953 21 C 6.063996 2.199277 1.324018 12.357219 3.507055 22 C 2.314893 6.420800 7.942127 7.768189 4.752866 23 C 7.360571 5.196237 4.986537 14.383589 4.326882 24 C 2.448881 6.707919 8.676426 5.391770 5.483917 25 C 6.430256 1.323549 1.353590 11.829885 4.039277 26 C 3.734635 7.908871 9.797725 4.832220 6.781082 27 C 2.827769 6.493010 8.628867 4.832619 5.528876 28 C 4.870019 8.770241 10.740986 3.509771 7.875790 29 C 4.211875 7.512692 9.682277 3.509992 6.822343 30 C 5.063325 8.595702 10.690778 2.592111 7.896377 31 C 6.457771 9.730040 11.842486 1.163507 9.212540 32 H 3.327924 4.925528 5.933012 10.929878 2.141534 33 H 2.997252 2.717270 4.209219 9.414428 2.165401 34 H 4.020381 3.298785 3.917584 11.044487 2.202768 35 H 2.764019 5.292033 7.051106 9.268212 2.818813 36 H 4.039417 5.459982 6.747345 11.021153 2.763029 37 H 3.252507 6.374583 7.829920 10.138449 3.497048 38 H 3.751713 1.945940 4.034371 9.612831 1.929712 39 H 5.198541 3.498034 4.753662 11.357115 2.708863 40 H 7.576370 5.866063 5.271745 15.004227 4.724330 41 H 7.518576 5.170313 5.458677 13.820465 4.711520 42 H 6.401243 3.227051 2.154068 12.969428 3.907826 43 H 3.358744 7.255667 8.681539 7.738360 5.765994 44 H 7.142062 2.102564 2.149591 12.017290 4.873369 45 H 4.093720 8.330620 10.071047 5.636205 7.081813 46 H 2.451902 5.724700 7.913735 5.653692 4.736444 47 H 5.836862 9.731911 11.644307 3.490802 8.861390 48 H 4.845707 7.640658 9.859638 3.491152 7.146762 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061284 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829217 4.486602 17 C 3.560169 3.635873 1.395881 3.610500 4.890128 18 C 3.665094 4.402295 5.860728 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852869 5.828859 20 C 4.740003 4.792660 2.440234 4.674393 6.151392 21 C 4.803382 2.523903 3.401635 5.991359 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183837 6.521674 24 C 4.924325 5.525319 6.981928 5.317974 3.577938 25 C 5.570147 3.465556 4.006137 6.469599 6.135780 26 C 6.153827 6.678347 8.287733 6.582859 4.722099 27 C 5.200115 5.759701 6.970140 5.365693 4.115424 28 C 7.343975 7.804686 9.381883 7.655476 5.970184 29 C 6.561701 7.031665 8.235478 6.632354 5.500952 30 C 7.521938 7.961443 9.361833 7.679700 6.298334 31 C 8.895119 9.284026 10.655560 8.982824 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075425 35 H 2.163787 4.186899 3.522891 1.090986 2.739413 36 H 2.169382 4.235550 2.687234 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744758 3.881856 2.131042 3.612733 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479279 41 H 5.623023 5.705320 3.426524 5.378736 7.006459 42 H 4.968730 2.862450 3.710851 6.237998 5.567082 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419514 4.448301 4.798230 7.183153 6.978520 45 H 6.339615 6.865949 8.569700 6.883054 4.849198 46 H 4.546123 5.144372 6.109926 4.615863 3.708375 47 H 8.285436 8.716959 10.374168 8.627446 6.868297 48 H 7.026929 7.458896 8.474978 6.967851 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751353 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438136 4.091322 6.838666 4.145964 4.710828 22 C 6.647817 7.242808 1.373359 8.010556 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085135 25 C 4.601328 4.081833 7.278773 5.196781 4.729742 26 C 9.105955 9.076189 2.508231 10.472752 10.449033 27 C 8.052230 7.459987 2.478453 9.349483 8.834830 28 C 10.292114 10.056603 3.777494 11.648711 11.439536 29 C 9.368418 8.618611 3.758438 10.645431 9.979153 30 C 10.413035 9.855470 4.267171 11.730558 11.230190 31 C 11.752577 11.064296 5.695749 13.053185 12.426113 32 H 2.755115 3.855746 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610865 5.446873 5.718829 34 H 2.909500 4.161986 4.710943 4.189729 5.156946 35 H 4.552297 3.809446 4.074757 5.574061 4.968749 36 H 3.364302 2.985233 5.339776 4.150915 3.836317 37 H 4.554215 4.615817 4.323922 5.523068 5.571898 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346031 4.591593 7.107801 3.979075 5.090553 43 H 7.566527 8.278669 2.219612 8.921001 9.547903 44 H 5.482117 4.606834 7.994560 5.956902 5.141086 45 H 9.245345 9.484004 2.740934 10.617539 10.833428 46 H 7.273113 6.486975 2.665757 8.524222 7.850020 47 H 11.233639 11.093887 4.655401 12.600036 12.476176 48 H 9.695570 8.687906 4.628097 10.914054 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711849 8.834451 0.000000 24 C 7.857965 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229552 7.998864 0.000000 26 C 8.954575 3.030227 11.058679 1.403573 9.168609 27 C 7.979853 3.768086 9.669159 1.403586 7.765880 28 C 10.001094 4.411828 12.147705 2.425106 10.003221 29 C 9.135370 4.951215 10.891640 2.425923 8.729895 30 C 10.085458 5.212708 12.075197 2.799660 9.806381 31 C 11.320552 6.617610 13.334542 4.228264 10.891906 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628442 3.889821 34 H 2.645932 4.495239 5.140692 5.978574 4.132535 35 H 6.304365 4.871093 5.720379 4.863590 6.451907 36 H 5.961839 5.803235 4.323594 6.375073 6.415178 37 H 6.875976 4.698008 5.949079 5.370853 7.496775 38 H 3.671567 5.579657 5.076560 5.535327 3.129967 39 H 4.555881 7.206181 3.375134 7.309501 4.105544 40 H 4.635713 8.529863 2.164046 9.964694 5.930751 41 H 5.521427 9.389659 2.146654 9.745890 5.205946 42 H 1.080771 6.920722 4.803128 8.245191 3.149571 43 H 7.583072 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778033 8.577882 1.081206 45 H 9.134330 2.739034 11.322260 2.164496 9.572890 46 H 7.321298 4.028630 8.747732 2.148060 6.998044 47 H 10.884329 5.077076 13.148076 3.409862 10.945913 48 H 9.437159 5.892749 11.026527 3.411013 8.802641 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729730 4.906802 6.823021 6.145855 7.004503 34 H 7.021985 6.424199 8.241448 7.736908 8.559465 35 H 6.187002 4.660395 7.124840 5.840982 6.979132 36 H 7.660835 6.339979 8.715107 7.573941 8.679937 37 H 6.510586 5.574453 7.607188 6.818732 7.744316 38 H 6.873966 5.161487 7.720616 6.237209 7.446363 39 H 8.703653 6.880742 9.574875 7.945429 9.240758 40 H 11.149294 10.189570 12.374649 11.513553 12.544636 41 H 11.132857 9.363527 12.047622 10.425975 11.728988 42 H 9.277125 8.527596 10.405639 9.741112 10.619163 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750292 8.194527 10.476603 9.039998 10.153759 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319205 3.301866 0.000000 34 H 9.922309 2.578393 1.778530 0.000000 35 H 8.218451 3.061681 4.287979 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050272 2.484131 4.905699 4.855745 1.774315 38 H 8.611362 4.033208 2.565754 3.473827 3.486037 39 H 10.380497 4.308762 4.507652 4.621862 3.489766 40 H 13.894251 4.521066 6.126064 4.663047 6.454469 41 H 12.859134 5.806981 6.570256 6.160509 5.525862 42 H 11.902118 4.726162 3.641579 2.544433 6.711296 43 H 6.626893 5.172554 4.590390 5.260760 5.933799 44 H 11.144914 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842917 5.942487 7.045526 6.646688 46 H 4.597876 5.562339 4.407837 5.911578 3.817254 47 H 2.673530 8.957459 7.718445 9.087717 8.140897 48 H 2.673378 8.041148 6.631978 8.262829 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131078 4.670169 2.395804 0.000000 40 H 4.963705 6.182552 6.006875 4.954179 0.000000 41 H 4.503577 6.272914 4.732644 2.501316 4.303076 42 H 6.195769 7.015662 4.496991 5.225829 4.232018 43 H 6.849301 5.675192 6.556657 8.260938 9.374995 44 H 7.091287 8.242616 3.648782 4.462431 6.722089 45 H 7.969820 6.712242 7.409267 9.222953 11.206608 46 H 5.513227 4.975137 4.239868 5.852977 9.414993 47 H 9.700041 8.515749 8.756413 10.637367 13.289675 48 H 7.821453 7.238488 6.321579 7.909402 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990819 0.000000 43 H 10.432556 7.585279 0.000000 44 H 5.411247 4.166686 9.274836 0.000000 45 H 11.589521 9.336331 2.281885 10.236929 0.000000 46 H 8.334110 7.931723 4.777183 7.398192 4.298749 47 H 13.104847 11.244283 4.716771 11.428444 2.459643 48 H 10.351435 10.132078 6.331951 8.992341 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055073570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512424383 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3066 378. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001667 -0.000001564 2 9 0.000000687 -0.000001140 0.000000812 3 9 -0.000000720 0.000000874 0.000002579 4 8 -0.000000497 0.000000612 0.000000396 5 7 0.000000386 -0.000000853 0.000002673 6 7 0.000000159 -0.000000024 -0.000001382 7 7 -0.000000053 0.000000224 0.000002433 8 7 0.000000730 -0.000000426 0.000003876 9 7 -0.000000808 0.000001187 -0.000003266 10 6 0.000000075 -0.000000145 0.000000653 11 6 0.000000128 0.000000001 -0.000000537 12 6 0.000000641 -0.000000686 0.000001202 13 6 -0.000000304 0.000000289 0.000000965 14 6 -0.000000362 0.000000413 -0.000001301 15 6 0.000000447 -0.000000724 -0.000000817 16 6 0.000000101 -0.000000411 0.000001532 17 6 -0.000000766 0.000001081 0.000001457 18 6 0.000000269 -0.000000832 -0.000001864 19 6 0.000000327 -0.000000133 0.000001929 20 6 -0.000001028 0.000001324 0.000001917 21 6 0.000000504 -0.000000797 0.000002823 22 6 0.000001166 -0.000001571 -0.000001716 23 6 -0.000000456 0.000000759 0.000002018 24 6 0.000000351 -0.000000260 -0.000002078 25 6 -0.000000894 0.000000485 0.000003779 26 6 0.000000796 -0.000000780 -0.000002656 27 6 -0.000000351 0.000000671 -0.000002142 28 6 0.000000210 -0.000000454 -0.000002888 29 6 -0.000000602 0.000000889 -0.000002035 30 6 -0.000000259 0.000000545 -0.000002865 31 6 -0.000000681 0.000000734 -0.000002923 32 1 0.000000554 -0.000000675 -0.000000598 33 1 0.000000556 -0.000000734 0.000000906 34 1 0.000000867 -0.000001350 0.000001000 35 1 -0.000000706 0.000001066 -0.000001286 36 1 -0.000000560 0.000000837 -0.000000862 37 1 -0.000000246 0.000000382 -0.000002019 38 1 -0.000000596 0.000000871 0.000001295 39 1 -0.000001067 0.000001578 0.000001302 40 1 0.000000413 -0.000000638 0.000001913 41 1 -0.000001433 0.000001980 0.000002142 42 1 0.000001047 -0.000001389 0.000002904 43 1 0.000001528 -0.000002052 -0.000002144 44 1 -0.000000471 0.000000669 0.000004098 45 1 0.000000997 -0.000001447 -0.000002933 46 1 -0.000000605 0.000000897 -0.000001370 47 1 0.000000564 -0.000000773 -0.000003435 48 1 -0.000001127 0.000001592 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004098 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000074 Search for a local minimum. Step number 217 out of a maximum of 270 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 217 DE= 3.73D-11 DEPred=-6.37D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.28114081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007189 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.429575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761135 -1.634671 2.626958 2 9 0 -3.562389 -1.014961 1.752439 3 9 0 -6.953986 -0.905581 -1.479268 4 8 0 -0.769891 0.274372 -1.204674 5 7 0 -2.137302 1.986083 0.763303 6 7 0 1.555945 -1.069009 0.257762 7 7 0 -1.854286 2.696393 -0.350278 8 7 0 -3.725018 3.486038 0.631351 9 7 0 8.612441 0.930682 -1.744842 10 6 0 -1.497529 -0.216601 -0.102452 11 6 0 -0.873343 -1.583214 0.304553 12 6 0 -1.380377 0.793576 1.067010 13 6 0 -2.971695 -0.418623 -0.466269 14 6 0 -0.802367 -2.536745 -0.889495 15 6 0 0.488929 -1.406968 0.914051 16 6 0 -3.934269 -0.801738 0.468451 17 6 0 -3.417900 -0.209634 -1.772297 18 6 0 2.655401 -0.964893 1.078216 19 6 0 -5.274562 -0.971980 0.160065 20 6 0 -4.752597 -0.369380 -2.133814 21 6 0 -3.259275 2.458898 1.324958 22 6 0 2.411230 -1.234863 2.402457 23 6 0 -5.660645 -0.748150 -1.154988 24 6 0 3.942439 -0.572231 0.492009 25 6 0 -2.835191 3.584358 -0.383904 26 6 0 5.139117 -0.645885 1.221774 27 6 0 3.981883 -0.107986 -0.831990 28 6 0 6.341850 -0.258906 0.652614 29 6 0 5.179268 0.280155 -1.412930 30 6 0 6.366907 0.207696 -0.670642 31 6 0 7.604516 0.605997 -1.262747 32 1 0 -1.531709 -2.009335 1.068487 33 1 0 -0.329644 1.063293 1.196348 34 1 0 -1.763179 0.383652 2.000236 35 1 0 -0.133378 -2.135675 -1.652284 36 1 0 -1.793957 -2.674893 -1.328519 37 1 0 -0.424984 -3.511958 -0.571077 38 1 0 -0.984554 1.224200 -1.279199 39 1 0 -2.686357 0.080383 -2.518319 40 1 0 -5.988810 -1.266155 0.920360 41 1 0 -5.089245 -0.205198 -3.151693 42 1 0 -3.685112 2.036025 2.223794 43 1 0 3.094477 -1.210582 3.240050 44 1 0 -2.900017 4.327736 -1.166332 45 1 0 5.136996 -1.019556 2.240716 46 1 0 3.056210 -0.054235 -1.394904 47 1 0 7.263705 -0.320197 1.221961 48 1 0 5.202713 0.641087 -2.436229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770163 4.686024 0.000000 4 O 4.546416 4.266725 6.301644 0.000000 5 N 4.998400 3.466342 6.049074 2.944945 0.000000 6 N 2.562184 5.332384 8.686939 3.058252 4.819671 7 N 5.870475 4.594908 6.344744 2.787847 1.350815 8 N 7.094341 4.641366 5.845277 4.734825 2.188177 9 N 9.345409 12.815732 15.676608 9.420758 11.088806 10 C 3.816041 2.888190 5.669501 1.409044 2.451664 11 C 2.840375 3.106486 6.373023 2.395640 3.814173 12 C 3.593869 2.915783 6.358913 2.408904 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826777 14 C 3.952685 4.112585 6.391474 2.828917 4.996975 15 C 1.749284 4.155688 7.834306 2.983376 4.293321 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232857 3.618451 3.615815 2.751074 3.590316 18 C 2.536818 6.254438 9.944072 4.298836 5.637147 19 C 6.553957 2.338597 2.347826 4.869082 4.353898 20 C 7.393725 4.115377 2.358401 4.140008 4.558647 21 C 5.883554 3.513163 5.730122 4.167521 1.340834 22 C 1.712618 6.012903 10.143150 5.040706 5.809515 23 C 7.505218 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622804 11.078319 5.079521 6.601653 25 C 7.016916 5.123135 6.190626 3.986870 2.087490 26 C 4.703081 8.725482 12.393798 6.453751 7.751369 27 C 4.966720 8.026077 10.984005 4.781679 6.661419 28 C 6.077429 9.993757 13.481185 7.369584 8.772014 29 C 6.285471 9.386876 12.191235 5.952806 7.821660 30 C 6.759671 10.293548 13.391768 7.157061 8.805704 31 C 8.184270 11.679838 14.638365 8.381172 10.045523 32 H 2.797560 2.362251 6.091832 3.311034 4.052560 33 H 3.242754 3.883171 7.410620 2.565370 2.075258 34 H 3.292198 2.292309 6.380718 3.357084 2.058581 35 H 4.400350 4.960469 6.932803 2.532554 5.180700 36 H 4.822485 3.921100 5.457022 3.124453 5.120381 37 H 3.893394 4.634331 7.088432 3.854438 5.911095 38 H 5.145740 4.566169 6.341145 0.976631 2.465990 39 H 6.426546 4.495173 4.501601 2.331552 3.834345 40 H 6.972090 2.577396 2.611474 5.841756 5.043395 41 H 8.346446 5.199761 2.600923 4.762110 5.370556 42 H 5.779763 3.089621 5.749022 4.832839 2.128672 43 H 2.449534 6.823864 11.105701 6.074043 6.612446 44 H 7.958855 6.123918 6.627232 4.579156 3.128668 45 H 4.435731 8.713078 12.650815 6.959618 8.008247 46 H 4.892905 7.391523 10.046688 3.844895 5.982752 47 H 6.781244 10.861326 14.483855 8.413129 9.690625 48 H 7.109328 9.854666 12.292001 6.109272 8.119226 6 7 8 9 10 6 N 0.000000 7 N 5.116409 0.000000 8 N 6.984024 2.255387 0.000000 9 N 7.602850 10.705836 12.821428 0.000000 10 C 3.190620 2.945204 4.382888 10.306561 0.000000 11 C 2.483552 4.439154 5.825475 10.024958 1.556564 12 C 3.570167 2.419506 3.596733 10.381798 1.549781 13 C 4.631063 3.311401 4.125366 11.732331 1.531777 14 C 3.005342 5.364981 6.865040 10.069423 2.546715 15 C 1.297479 4.891499 6.463651 8.861476 2.529085 16 C 5.500752 4.151333 4.295969 12.857678 2.570217 17 C 5.440477 3.593330 4.419257 12.084295 2.544849 18 C 1.375787 5.981880 7.792318 6.859241 4.381866 19 C 6.831894 5.041398 4.743113 14.145587 3.860762 20 C 6.782833 4.580412 4.854514 13.433753 3.839954 21 C 6.063941 2.199276 1.324018 12.357053 3.507071 22 C 2.314894 6.420822 7.942120 7.768185 4.752876 23 C 7.360569 5.196230 4.986583 14.383581 4.326882 24 C 2.448881 6.707860 8.676339 5.391768 5.483896 25 C 6.430212 1.323550 1.353588 11.829726 4.039287 26 C 3.734632 7.908847 9.797667 4.832220 6.781072 27 C 2.827774 6.492878 8.628714 4.832618 5.528832 28 C 4.870017 8.770190 10.740898 3.509772 7.875772 29 C 4.211879 7.512544 9.682101 3.509990 6.822297 30 C 5.063326 8.595596 10.690634 2.592111 7.896342 31 C 6.457772 9.729918 11.842322 1.163507 9.212502 32 H 3.327926 4.925528 5.933027 10.929881 2.141532 33 H 2.997182 2.717278 4.209213 9.414301 2.165402 34 H 4.020326 3.298786 3.917583 11.044380 2.202765 35 H 2.764031 5.292034 7.051136 9.268251 2.818818 36 H 4.039430 5.459973 6.747382 11.021189 2.763026 37 H 3.252545 6.374580 7.829942 10.138532 3.497047 38 H 3.751692 1.945939 4.034384 9.612767 1.929711 39 H 5.198543 3.498035 4.753707 11.357117 2.708861 40 H 7.576360 5.866055 5.271776 15.004197 4.724332 41 H 7.518584 5.170311 5.458732 13.820480 4.711521 42 H 6.401186 3.227050 2.154067 12.969258 3.907846 43 H 3.358744 7.255699 8.681535 7.738351 5.766007 44 H 7.142023 2.102564 2.149592 12.017126 4.873377 45 H 4.093712 8.330640 10.071034 5.636207 7.081815 46 H 2.451911 5.724524 7.913552 5.653691 4.736384 47 H 5.836859 9.731882 11.644238 3.490804 8.861378 48 H 4.845713 7.640466 9.859420 3.491150 7.146705 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905514 3.061298 0.000000 15 C 1.502776 2.891383 3.854612 2.489301 0.000000 16 C 3.163359 3.070124 1.395359 3.829239 4.486597 17 C 3.560168 3.635876 1.395881 3.610512 4.890132 18 C 3.665093 4.402255 5.860722 4.277706 2.217201 19 C 4.445808 4.370859 2.449835 4.852895 5.828854 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803391 2.523904 3.401665 5.991381 5.400260 22 C 3.912923 4.502696 6.154001 4.781114 2.437255 23 C 5.074038 5.063091 2.795241 5.183862 6.521674 24 C 4.924326 5.525254 6.981916 5.317994 3.577938 25 C 5.570154 3.465559 4.006154 6.469613 6.135780 26 C 6.153824 6.678309 8.287727 6.582860 4.722096 27 C 5.200120 5.759588 6.970115 5.365746 4.115427 28 C 7.343973 7.804629 9.381872 7.655487 5.970182 29 C 6.561706 7.031547 8.235451 6.632411 5.500955 30 C 7.521939 7.961351 9.361812 7.679736 6.298334 31 C 8.895120 9.283925 10.655537 8.982864 7.708570 32 H 1.094815 2.806993 2.638068 2.154946 2.114160 33 H 2.845154 1.092482 3.455547 4.187420 2.617622 34 H 2.745125 1.088800 2.861435 4.219292 3.075404 35 H 2.163787 4.186894 3.522917 1.090987 2.739409 36 H 2.169382 4.235550 2.687247 1.093196 3.442140 37 H 2.165134 4.704649 4.008172 1.093090 2.733464 38 H 3.225246 2.418018 2.703415 3.785468 3.728880 39 H 3.744754 3.881857 2.131041 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638188 6.479273 41 H 5.623024 5.705323 3.426525 5.378753 7.006466 42 H 4.968744 2.862452 3.710889 6.238029 5.567068 43 H 4.949706 5.363121 7.152793 5.830715 3.498245 44 H 6.419519 4.448304 4.798244 7.183166 6.978523 45 H 6.339606 6.865944 8.569700 6.883031 4.849191 46 H 4.546132 5.144231 6.109892 4.615941 3.708381 47 H 8.285432 8.716918 10.374161 8.627447 6.868294 48 H 7.026937 7.458754 8.474944 6.967926 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619833 6.751357 0.000000 19 C 1.385809 2.786106 7.982942 0.000000 20 C 2.761951 1.391988 8.096309 2.428467 0.000000 21 C 3.438164 4.091359 6.838613 4.145996 4.710868 22 C 6.647807 7.242819 1.373360 8.010544 8.523335 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880087 7.709290 1.467750 9.231636 9.085140 25 C 4.601339 4.081857 7.278741 5.196792 4.729765 26 C 9.105939 9.076195 2.508231 10.472739 10.449040 27 C 8.052199 7.459980 2.478454 9.349462 8.834830 28 C 10.292094 10.056606 3.777494 11.648695 11.439543 29 C 9.368385 8.618604 3.758438 10.645408 9.979154 30 C 10.413007 9.855468 4.267171 11.730537 11.230194 31 C 11.752546 11.064292 5.695748 13.053163 12.426117 32 H 2.755110 3.855735 4.315419 3.988769 4.828903 33 H 4.123288 4.468839 3.610815 5.446873 5.718833 34 H 2.909494 4.161983 4.710896 4.189723 5.156943 35 H 4.552326 3.809477 4.074758 5.574097 4.968788 36 H 3.364334 2.985236 5.339781 4.150953 3.836332 37 H 4.554227 4.615822 4.323943 5.523084 5.571909 38 H 3.982402 2.867089 4.857860 5.029797 4.179476 39 H 3.355029 1.084350 6.523959 3.870403 2.149298 40 H 2.154308 3.869912 8.650899 1.083854 3.414734 41 H 3.846462 2.167060 8.857134 3.404415 1.084604 42 H 3.346074 4.591637 7.107739 3.979123 5.090604 43 H 7.566518 8.278682 2.219612 8.920989 9.547911 44 H 5.482125 4.606856 7.994534 5.956910 5.141107 45 H 9.245335 9.484012 2.740932 10.617528 10.833434 46 H 7.273077 6.486962 2.665759 8.524197 7.850018 47 H 11.233623 11.093894 4.655401 12.600023 12.476184 48 H 9.695532 8.687894 4.628098 10.914028 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852701 0.000000 23 C 4.711886 8.834448 0.000000 24 C 7.857878 2.536433 9.744885 0.000000 25 C 2.089669 7.649420 5.229569 7.998795 0.000000 26 C 8.954514 3.030227 11.058676 1.403574 9.168573 27 C 7.979705 3.768083 9.669152 1.403586 7.765737 28 C 10.001005 4.411827 12.147702 2.425105 10.003155 29 C 9.135204 4.951211 10.891632 2.425922 8.729730 30 C 10.085322 5.212705 12.075191 2.799658 9.806256 31 C 11.320399 6.617606 13.334535 4.228262 10.891762 32 H 4.797433 4.233916 4.856186 5.688927 5.924348 33 H 3.247613 3.774734 6.101613 4.628361 3.889823 34 H 2.645931 4.495227 5.140687 5.978506 4.132535 35 H 6.304388 4.871080 5.720420 4.863604 6.451926 36 H 5.961872 5.803229 4.323625 6.375089 6.415192 37 H 6.875993 4.697997 5.949094 5.370898 7.496787 38 H 3.671576 5.579689 5.076557 5.535305 3.129976 39 H 4.555914 7.206199 3.375134 7.309509 4.105572 40 H 4.635740 8.529845 2.164046 9.964674 5.930758 41 H 5.521468 9.389671 2.146654 9.745902 5.205972 42 H 1.080770 6.920695 4.803180 8.245096 3.149569 43 H 7.583062 1.081193 9.807261 2.945888 8.443071 44 H 3.134987 8.478685 5.778046 8.577818 1.081206 45 H 9.134310 2.739036 11.322258 2.164496 9.572900 46 H 7.321123 4.028626 8.747722 2.148060 6.997863 47 H 10.884259 5.077075 13.148074 3.409861 10.945869 48 H 9.436960 5.892745 11.026518 3.411012 8.802430 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134056 8.076502 7.512416 8.386174 33 H 5.729685 4.906661 6.822953 6.145709 7.004391 34 H 7.021940 6.424091 8.241386 7.736794 8.559371 35 H 6.186994 4.660449 7.124844 5.841039 6.979163 36 H 7.660834 6.340022 8.715115 7.573988 8.679966 37 H 6.510600 5.574548 7.607221 6.818833 7.744386 38 H 6.873967 5.161416 7.720602 6.237131 7.446314 39 H 8.703666 6.880742 9.574886 7.945429 9.240763 40 H 11.149276 10.189544 12.374628 11.513526 12.544611 41 H 11.132871 9.363538 12.047638 10.425988 11.729003 42 H 9.277052 8.527450 10.405540 9.740948 10.619022 43 H 2.927947 4.311000 4.259805 5.312143 5.292808 44 H 9.750263 8.194386 10.476542 9.039832 10.153635 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319084 3.301871 0.000000 34 H 9.922208 2.578395 1.778530 0.000000 35 H 8.218486 3.061680 4.287963 4.726962 0.000000 36 H 9.954891 2.501476 4.742700 4.520648 1.775697 37 H 9.050350 2.484127 4.905691 4.855738 1.774316 38 H 8.611305 4.033206 2.565761 3.473827 3.486037 39 H 10.380501 4.308748 4.507656 4.621858 3.489789 40 H 13.894223 4.521063 6.126064 4.663042 6.454506 41 H 12.859150 5.806970 6.570262 6.160507 5.525902 42 H 11.901960 4.726184 3.641568 2.544433 6.711324 43 H 6.626884 5.172551 4.590406 5.260755 5.933783 44 H 11.144767 6.857488 4.779713 5.184144 7.047419 45 H 4.583158 6.842909 5.942484 7.045511 6.646655 46 H 4.597876 5.562347 4.407660 5.911449 3.817343 47 H 2.673531 8.957457 7.718397 9.087670 8.140890 48 H 2.673378 8.041157 6.631806 8.262696 6.066205 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982524 4.821384 0.000000 39 H 3.131062 4.670167 2.395803 0.000000 40 H 4.963748 6.182570 6.006872 4.954178 0.000000 41 H 4.503586 6.272924 4.732643 2.501318 4.303077 42 H 6.195817 7.015686 4.497002 5.225867 4.232063 43 H 6.849293 5.675177 6.556696 8.260959 9.374975 44 H 7.091296 8.242627 3.648790 4.462458 6.722094 45 H 7.969798 6.712218 7.409292 9.222967 11.206592 46 H 5.513290 4.975264 4.239759 5.852970 9.414966 47 H 9.700040 8.515766 8.756411 10.637381 13.289656 48 H 7.821517 7.238615 6.321472 7.909396 11.838684 41 42 43 44 45 41 H 0.000000 42 H 5.990871 0.000000 43 H 10.432569 7.585252 0.000000 44 H 5.411272 4.166685 9.274865 0.000000 45 H 11.589533 9.336297 2.281894 10.236947 0.000000 46 H 8.334119 7.931556 4.777175 7.398010 4.298750 47 H 13.104864 11.244200 4.716771 11.428406 2.459645 48 H 10.351449 10.131885 6.331941 8.992121 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061529447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518881490 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001459 -0.000001748 -0.000000997 2 9 0.000001036 -0.000001184 0.000001277 3 9 -0.000000510 0.000000944 0.000002581 4 8 -0.000000571 0.000000985 0.000000858 5 7 0.000000183 0.000000051 0.000001657 6 7 -0.000000035 -0.000000520 -0.000001349 7 7 -0.000000183 0.000000262 0.000002640 8 7 -0.000000401 -0.000000686 0.000004033 9 7 -0.000000647 0.000001091 -0.000003281 10 6 -0.000000252 0.000000406 0.000000347 11 6 0.000000289 -0.000000687 -0.000000692 12 6 0.000000247 -0.000000895 0.000001063 13 6 0.000000014 0.000000229 0.000001469 14 6 -0.000000420 0.000000862 -0.000001086 15 6 0.000000328 -0.000000314 -0.000001650 16 6 0.000000426 -0.000000195 0.000000844 17 6 -0.000000834 0.000001158 0.000001337 18 6 0.000001093 -0.000000379 -0.000001552 19 6 -0.000000375 -0.000000154 0.000001428 20 6 -0.000000836 0.000001327 0.000001947 21 6 0.000000517 -0.000000764 0.000003538 22 6 0.000000932 -0.000001485 -0.000002090 23 6 -0.000000594 0.000000536 0.000002374 24 6 -0.000000034 -0.000000406 -0.000002232 25 6 0.000000975 -0.000000234 0.000003411 26 6 0.000000163 -0.000000746 -0.000002753 27 6 -0.000000353 0.000000295 -0.000001279 28 6 0.000000533 -0.000000206 -0.000003411 29 6 -0.000000523 0.000000983 -0.000002230 30 6 -0.000000231 0.000000298 -0.000002459 31 6 -0.000000680 0.000000945 -0.000003024 32 1 0.000000400 -0.000000766 -0.000000522 33 1 0.000000534 -0.000000856 0.000000757 34 1 0.000000985 -0.000001192 0.000001198 35 1 -0.000000765 0.000000992 -0.000001269 36 1 -0.000000607 0.000000802 -0.000000912 37 1 -0.000000191 0.000000279 -0.000002062 38 1 -0.000000548 0.000000707 0.000001184 39 1 -0.000001225 0.000001599 0.000001241 40 1 0.000000487 -0.000000630 0.000001911 41 1 -0.000001357 0.000001972 0.000002274 42 1 0.000000963 -0.000001616 0.000003143 43 1 0.000001383 -0.000002121 -0.000002136 44 1 -0.000000641 0.000000764 0.000004136 45 1 0.000001070 -0.000001388 -0.000002943 46 1 -0.000000672 0.000000896 -0.000001415 47 1 0.000000522 -0.000000745 -0.000003473 48 1 -0.000001053 0.000001530 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004136 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000139 Search for a local minimum. Step number 218 out of a maximum of 270 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 218 DE= 1.55D-11 DEPred=-3.43D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.29526385D-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: 0.34012 0.65988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004729 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 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3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.233890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634613 2.626968 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953966 -0.905606 -1.479313 4 8 0 -0.769887 0.274416 -1.204642 5 7 0 -2.137340 1.986085 0.763340 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854315 2.696415 -0.350226 8 7 0 -3.725088 3.486004 0.631371 9 7 0 8.612471 0.930583 -1.744882 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583192 0.304557 12 6 0 -1.380403 0.793584 1.067041 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802354 -2.536710 -0.889500 15 6 0 0.488937 -1.406941 0.914055 16 6 0 -3.934269 -0.801753 0.468436 17 6 0 -3.417886 -0.209610 -1.772298 18 6 0 2.655411 -0.964871 1.078217 19 6 0 -5.274557 -0.972007 0.160035 20 6 0 -4.752578 -0.369368 -2.133830 21 6 0 -3.259337 2.458867 1.324976 22 6 0 2.411235 -1.234815 2.402462 23 6 0 -5.660631 -0.748164 -1.155018 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835239 3.584358 -0.383862 26 6 0 5.139125 -0.645849 1.221780 27 6 0 3.981906 -0.108045 -0.832016 28 6 0 6.341861 -0.258894 0.652611 29 6 0 5.179294 0.280072 -1.412964 30 6 0 6.366928 0.207647 -0.670666 31 6 0 7.604541 0.605922 -1.262780 32 1 0 -1.531697 -2.009326 1.068487 33 1 0 -0.329674 1.063314 1.196390 34 1 0 -1.763206 0.383647 2.000261 35 1 0 -0.133374 -2.135625 -1.652290 36 1 0 -1.793943 -2.674866 -1.328521 37 1 0 -0.424957 -3.511921 -0.571096 38 1 0 -0.984559 1.224243 -1.279157 39 1 0 -2.686340 0.080427 -2.518310 40 1 0 -5.988809 -1.266202 0.920320 41 1 0 -5.089219 -0.205174 -3.151710 42 1 0 -3.685184 2.035970 2.223797 43 1 0 3.094479 -1.210523 3.240057 44 1 0 -2.900065 4.327745 -1.166280 45 1 0 5.136998 -1.019472 2.240740 46 1 0 3.056237 -0.054321 -1.394939 47 1 0 7.263712 -0.320158 1.221969 48 1 0 5.202746 0.640957 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546390 4.266723 6.301645 0.000000 5 N 4.998373 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058257 4.819707 7 N 5.870442 4.594910 6.344749 2.787848 1.350815 8 N 7.094318 4.641353 5.845244 4.734813 2.188177 9 N 9.345411 12.815765 15.676609 9.420777 11.088899 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593844 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329859 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637175 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883535 3.513150 5.730096 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622826 11.078320 5.079523 6.601702 25 C 7.016885 5.123130 6.190614 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453745 7.751398 27 C 4.966721 8.026107 10.984006 4.781700 6.661509 28 C 6.077430 9.993779 13.481186 7.369584 8.772060 29 C 6.285473 9.386908 12.191236 5.952830 7.821759 30 C 6.759673 10.293576 13.391768 7.157074 8.805781 31 C 8.184272 11.679869 14.638366 8.381189 10.045609 32 H 2.797564 2.362250 6.091838 3.311034 4.052557 33 H 3.242720 3.883171 7.410619 2.565365 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932773 2.532555 5.180698 36 H 4.822496 3.921078 5.457000 3.124468 5.120378 37 H 3.893420 4.634324 7.088420 3.854440 5.911095 38 H 5.145710 4.566169 6.341147 0.976631 2.465989 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043394 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779750 3.089598 5.748986 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074019 6.612439 44 H 7.958823 6.123914 6.627222 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959604 8.008250 46 H 4.892906 7.391556 10.046689 3.844932 5.982864 47 H 6.781244 10.861346 14.483855 8.413125 9.690659 48 H 7.109330 9.854702 12.292001 6.109306 8.119346 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705925 12.821549 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570203 2.419505 3.596732 10.381869 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005330 5.364983 6.865021 10.069395 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500761 4.151337 4.295947 12.857700 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544849 18 C 1.375787 5.981897 7.792350 6.859242 4.381873 19 C 6.831900 5.041403 4.743087 14.145603 3.860762 20 C 6.782831 4.580415 4.854479 13.433752 3.839953 21 C 6.063978 2.199277 1.324018 12.357164 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752869 23 C 7.360570 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707899 8.676397 5.391769 5.483910 25 C 6.430241 1.323550 1.353589 11.829833 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492965 8.628815 4.832619 5.528861 28 C 4.870018 8.770225 10.740958 3.509771 7.875784 29 C 4.211877 7.512642 9.682217 3.509991 6.822328 30 C 5.063325 8.595667 10.690730 2.592111 7.896365 31 C 6.457771 9.730000 11.842432 1.163507 9.212527 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997229 2.717273 4.209217 9.414385 2.165401 34 H 4.020362 3.298785 3.917583 11.044451 2.202767 35 H 2.764023 5.292034 7.051115 9.268225 2.818814 36 H 4.039421 5.459979 6.747356 11.021165 2.763028 37 H 3.252520 6.374582 7.829927 10.138477 3.497047 38 H 3.751706 1.945940 4.034375 9.612810 1.929712 39 H 5.198542 3.498035 4.753677 11.357116 2.708862 40 H 7.576367 5.866060 5.271753 15.004217 4.724331 41 H 7.518579 5.170313 5.458695 13.820470 4.711520 42 H 6.401224 3.227051 2.154068 12.969371 3.907832 43 H 3.358744 7.255678 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017236 4.873372 45 H 4.093717 8.330629 10.071045 5.636205 7.081814 46 H 2.451906 5.724639 7.913672 5.653692 4.736423 47 H 5.836861 9.731903 11.644286 3.490803 8.861386 48 H 4.845709 7.640592 9.859564 3.491151 7.146742 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525297 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582859 4.722098 27 C 5.200117 5.759662 6.970132 5.365711 4.115425 28 C 7.343974 7.804667 9.381880 7.655479 5.970183 29 C 6.561703 7.031625 8.235469 6.632374 5.500953 30 C 7.521939 7.961412 9.361826 7.679712 6.298334 31 C 8.895119 9.283992 10.655552 8.982837 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798234 7.183157 6.978521 45 H 6.339612 6.865949 8.569701 6.883045 4.849195 46 H 4.546126 5.144323 6.109914 4.615890 3.708377 47 H 8.285434 8.716946 10.374166 8.627446 6.868296 48 H 7.026932 7.458847 8.474966 6.967877 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091334 6.838648 4.145973 4.710841 22 C 6.647813 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601331 4.081840 7.278763 5.196783 4.729749 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052219 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648705 11.439539 29 C 9.368407 8.618609 3.758438 10.645423 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752566 11.064294 5.695749 13.053178 12.426115 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610849 5.446873 5.718830 34 H 2.909498 4.161985 4.710927 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985233 5.339778 4.150928 3.836322 37 H 4.554220 4.615818 4.323929 5.523074 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591607 7.107780 3.979089 5.090569 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482119 4.606841 7.994552 5.956904 5.141092 45 H 9.245342 9.484007 2.740933 10.617535 10.833430 46 H 7.273101 6.486970 2.665758 8.524214 7.850020 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695557 8.687902 4.628098 10.914045 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857936 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998841 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979803 3.768085 9.669157 1.403586 7.765832 28 C 10.001066 4.411828 12.147704 2.425106 10.003201 29 C 9.135314 4.951213 10.891638 2.425923 8.729839 30 C 10.085413 5.212707 12.075195 2.799659 9.806340 31 C 11.320501 6.617609 13.334540 4.228263 10.891859 32 H 4.797423 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628415 3.889822 34 H 2.645932 4.495235 5.140691 5.978551 4.132535 35 H 6.304373 4.871089 5.720393 4.863595 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370868 7.496779 38 H 3.671570 5.579668 5.076559 5.535320 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635720 8.529857 2.164046 9.964687 5.930752 41 H 5.521440 9.389664 2.146654 9.745894 5.205954 42 H 1.080770 6.920713 4.803144 8.245159 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478673 5.778036 8.577862 1.081206 45 H 9.134325 2.739035 11.322260 2.164496 9.572896 46 H 7.321238 4.028628 8.747729 2.148060 6.997981 47 H 10.884308 5.077076 13.148075 3.409861 10.945901 48 H 9.437091 5.892748 11.026524 3.411013 8.802569 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729716 4.906753 6.822999 6.145805 7.004466 34 H 7.021970 6.424162 8.241428 7.736869 8.559433 35 H 6.186999 4.660414 7.124841 5.841002 6.979142 36 H 7.660835 6.339994 8.715109 7.573957 8.679947 37 H 6.510590 5.574486 7.607199 6.818767 7.744340 38 H 6.873968 5.161462 7.720612 6.237182 7.446347 39 H 8.703658 6.880742 9.574879 7.945429 9.240760 40 H 11.149288 10.189561 12.374642 11.513544 12.544628 41 H 11.132862 9.363531 12.047628 10.425979 11.728994 42 H 9.277102 8.527547 10.405607 9.741056 10.619116 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750284 8.194479 10.476585 9.039942 10.153719 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319164 3.301868 0.000000 34 H 9.922274 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287973 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520646 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611343 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663046 6.454482 41 H 12.859140 5.806977 6.570258 6.160509 5.525875 42 H 11.902065 4.726168 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590396 5.260758 5.933794 44 H 11.144866 6.857484 4.779711 5.184143 7.047406 45 H 4.583157 6.842914 5.942488 7.045522 6.646676 46 H 4.597876 5.562342 4.407775 5.911533 3.817286 47 H 2.673530 8.957458 7.718430 9.087702 8.140894 48 H 2.673378 8.041151 6.631918 8.262783 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225841 4.232031 43 H 6.849298 5.675187 6.556670 8.260945 9.374988 44 H 7.091290 8.242620 3.648785 4.462440 6.722089 45 H 7.969812 6.712232 7.409277 9.222958 11.206603 46 H 5.513249 4.975181 4.239830 5.852975 9.414984 47 H 9.700040 8.515753 8.756413 10.637372 13.289669 48 H 7.821475 7.238532 6.321542 7.909400 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411255 4.166685 9.274847 0.000000 45 H 11.589525 9.336321 2.281888 10.236938 0.000000 46 H 8.334113 7.931665 4.777180 7.398129 4.298749 47 H 13.104853 11.244257 4.716771 11.428434 2.459644 48 H 10.351440 10.132012 6.331947 8.992266 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057471326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514822509 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2836 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001184 -0.000001708 -0.000001346 2 9 0.000000794 -0.000001143 0.000000914 3 9 -0.000000684 0.000000893 0.000002577 4 8 -0.000000551 0.000000795 0.000000569 5 7 0.000000423 -0.000000462 0.000002109 6 7 0.000000130 -0.000000160 -0.000001306 7 7 -0.000000269 0.000000115 0.000002720 8 7 0.000000206 -0.000000315 0.000003883 9 7 -0.000000778 0.000001167 -0.000003257 10 6 -0.000000037 0.000000068 0.000000549 11 6 0.000000168 -0.000000209 -0.000000548 12 6 0.000000440 -0.000000640 0.000001157 13 6 -0.000000217 0.000000255 0.000001080 14 6 -0.000000380 0.000000539 -0.000001234 15 6 0.000000474 -0.000000595 -0.000001143 16 6 0.000000298 -0.000000352 0.000001385 17 6 -0.000000790 0.000001100 0.000001437 18 6 0.000000475 -0.000000698 -0.000001794 19 6 0.000000079 -0.000000147 0.000001801 20 6 -0.000000934 0.000001329 0.000001926 21 6 0.000000695 -0.000000983 0.000003111 22 6 0.000001134 -0.000001527 -0.000001908 23 6 -0.000000490 0.000000707 0.000002051 24 6 0.000000202 -0.000000320 -0.000002109 25 6 -0.000000099 0.000000172 0.000003591 26 6 0.000000572 -0.000000777 -0.000002706 27 6 -0.000000373 0.000000543 -0.000001828 28 6 0.000000300 -0.000000418 -0.000002964 29 6 -0.000000678 0.000000926 -0.000002144 30 6 -0.000000289 0.000000445 -0.000002694 31 6 -0.000000523 0.000000839 -0.000003033 32 1 0.000000495 -0.000000708 -0.000000575 33 1 0.000000530 -0.000000797 0.000000856 34 1 0.000000912 -0.000001315 0.000001080 35 1 -0.000000717 0.000001047 -0.000001289 36 1 -0.000000580 0.000000827 -0.000000881 37 1 -0.000000227 0.000000346 -0.000002032 38 1 -0.000000561 0.000000769 0.000001245 39 1 -0.000001133 0.000001578 0.000001297 40 1 0.000000420 -0.000000638 0.000001925 41 1 -0.000001407 0.000001973 0.000002203 42 1 0.000000973 -0.000001472 0.000003042 43 1 0.000001473 -0.000002075 -0.000002136 44 1 -0.000000551 0.000000727 0.000004107 45 1 0.000001025 -0.000001424 -0.000002950 46 1 -0.000000609 0.000000899 -0.000001377 47 1 0.000000563 -0.000000760 -0.000003456 48 1 -0.000001088 0.000001584 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004107 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000023 Search for a local minimum. Step number 219 out of a maximum of 270 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 219 DE= -5.64D-11 DEPred=-7.23D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.78224538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85045 0.14955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 0.00000 -0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 -0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 0.00000 2.08189 A40 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 0.00000 -0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 -0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A51 2.06634 0.00000 -0.00000 0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.023351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634621 2.626967 2 9 0 -3.562397 -1.014985 1.752427 3 9 0 -6.953969 -0.905604 -1.479308 4 8 0 -0.769887 0.274410 -1.204645 5 7 0 -2.137334 1.986085 0.763334 6 7 0 1.555954 -1.069002 0.257763 7 7 0 -1.854310 2.696412 -0.350233 8 7 0 -3.725078 3.486009 0.631367 9 7 0 8.612466 0.930598 -1.744876 10 6 0 -1.497532 -0.216582 -0.102436 11 6 0 -0.873336 -1.583195 0.304557 12 6 0 -1.380400 0.793583 1.067037 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802356 -2.536715 -0.889499 15 6 0 0.488936 -1.406945 0.914055 16 6 0 -3.934269 -0.801751 0.468438 17 6 0 -3.417888 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972004 0.160039 20 6 0 -4.752580 -0.369370 -2.133828 21 6 0 -3.259329 2.458872 1.324973 22 6 0 2.411234 -1.234821 2.402461 23 6 0 -5.660632 -0.748163 -1.155015 24 6 0 3.942450 -0.572231 0.492005 25 6 0 -2.835231 3.584358 -0.383869 26 6 0 5.139124 -0.645856 1.221778 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341860 -0.258898 0.652610 29 6 0 5.179289 0.280086 -1.412959 30 6 0 6.366925 0.207654 -0.670663 31 6 0 7.604537 0.605934 -1.262776 32 1 0 -1.531699 -2.009327 1.068488 33 1 0 -0.329670 1.063311 1.196385 34 1 0 -1.763203 0.383648 2.000258 35 1 0 -0.133375 -2.135632 -1.652289 36 1 0 -1.793946 -2.674870 -1.328520 37 1 0 -0.424961 -3.511926 -0.571093 38 1 0 -0.984557 1.224237 -1.279162 39 1 0 -2.686342 0.080421 -2.518311 40 1 0 -5.988809 -1.266197 0.920325 41 1 0 -5.089222 -0.205178 -3.151708 42 1 0 -3.685174 2.035979 2.223796 43 1 0 3.094479 -1.210531 3.240056 44 1 0 -2.900056 4.327744 -1.166289 45 1 0 5.136998 -1.019488 2.240735 46 1 0 3.056232 -0.054305 -1.394933 47 1 0 7.263711 -0.320167 1.221966 48 1 0 5.202740 0.640979 -2.436271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332396 8.686938 3.058256 4.819702 7 N 5.870446 4.594911 6.344749 2.787847 1.350815 8 N 7.094322 4.641356 5.845250 4.734814 2.188177 9 N 9.345411 12.815760 15.676608 9.420774 11.088885 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155694 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298830 5.637171 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513153 5.730101 4.167513 1.340834 22 C 1.712618 6.012915 10.143152 5.040688 5.809514 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622823 11.078319 5.079522 6.601695 25 C 7.016889 5.123132 6.190618 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751395 27 C 4.966721 8.026103 10.984005 4.781696 6.661495 28 C 6.077430 9.993776 13.481185 7.369584 8.772054 29 C 6.285472 9.386903 12.191235 5.952825 7.821743 30 C 6.759673 10.293572 13.391768 7.157072 8.805770 31 C 8.184271 11.679865 14.638365 8.381186 10.045596 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242725 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400363 4.960456 6.932776 2.532554 5.180698 36 H 4.822494 3.921080 5.457002 3.124467 5.120378 37 H 3.893417 4.634325 7.088421 3.854440 5.911095 38 H 5.145713 4.566169 6.341147 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779753 3.089603 5.748991 4.832829 2.128672 43 H 2.449533 6.823876 11.105705 6.074022 6.612441 44 H 7.958827 6.123916 6.627225 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959606 8.008251 46 H 4.892906 7.391551 10.046688 3.844925 5.982845 47 H 6.781244 10.861343 14.483854 8.413125 9.690655 48 H 7.109329 9.854696 12.292000 6.109300 8.119327 6 7 8 9 10 6 N 0.000000 7 N 5.116434 0.000000 8 N 6.984053 2.255388 0.000000 9 N 7.602850 10.705911 12.821530 0.000000 10 C 3.190632 2.945205 4.382877 10.306584 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570199 2.419505 3.596732 10.381859 1.549781 13 C 4.631069 3.311403 4.125345 11.732345 1.531776 14 C 3.005331 5.364982 6.865023 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151337 4.295951 12.857697 2.570216 17 C 5.440477 3.593331 4.419230 12.084297 2.544849 18 C 1.375787 5.981894 7.792346 6.859242 4.381872 19 C 6.831899 5.041403 4.743092 14.145601 3.860762 20 C 6.782831 4.580415 4.854484 13.433751 3.839953 21 C 6.063973 2.199276 1.324018 12.357148 3.507062 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986556 14.383585 4.326882 24 C 2.448881 6.707893 8.676389 5.391769 5.483908 25 C 6.430237 1.323550 1.353589 11.829816 4.039281 26 C 3.734634 7.908862 9.797702 4.832220 6.781078 27 C 2.827771 6.492950 8.628799 4.832619 5.528856 28 C 4.870018 8.770220 10.740950 3.509771 7.875782 29 C 4.211877 7.512626 9.682199 3.509991 6.822323 30 C 5.063325 8.595656 10.690716 2.592111 7.896362 31 C 6.457771 9.729986 11.842415 1.163507 9.212523 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997223 2.717273 4.209217 9.414374 2.165401 34 H 4.020358 3.298785 3.917583 11.044442 2.202766 35 H 2.764024 5.292033 7.051117 9.268229 2.818815 36 H 4.039423 5.459978 6.747360 11.021169 2.763028 37 H 3.252523 6.374581 7.829929 10.138485 3.497047 38 H 3.751703 1.945939 4.034376 9.612802 1.929712 39 H 5.198541 3.498035 4.753680 11.357115 2.708862 40 H 7.576366 5.866060 5.271758 15.004214 4.724331 41 H 7.518579 5.170313 5.458700 13.820470 4.711520 42 H 6.401220 3.227051 2.154068 12.969355 3.907834 43 H 3.358744 7.255680 8.681538 7.738356 5.765999 44 H 7.142045 2.102564 2.149592 12.017218 4.873372 45 H 4.093716 8.330632 10.071046 5.636205 7.081814 46 H 2.451907 5.724620 7.913652 5.653692 4.736417 47 H 5.836860 9.731900 11.644281 3.490803 8.861385 48 H 4.845710 7.640571 9.859540 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560168 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402278 5.860725 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803386 2.523904 3.401648 5.991368 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525292 6.981923 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678332 8.287730 6.582858 4.722097 27 C 5.200117 5.759651 6.970128 5.365717 4.115426 28 C 7.343974 7.804663 9.381879 7.655480 5.970183 29 C 6.561703 7.031613 8.235466 6.632380 5.500953 30 C 7.521939 7.961404 9.361824 7.679716 6.298334 31 C 8.895119 9.283983 10.655550 8.982841 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617630 34 H 2.745130 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968736 2.862451 3.710867 6.238011 5.567077 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865950 8.569701 6.883042 4.849195 46 H 4.546127 5.144309 6.109910 4.615899 3.708378 47 H 8.285434 8.716944 10.374165 8.627445 6.868295 48 H 7.026933 7.458833 8.474962 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091337 6.838644 4.145978 4.710845 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467750 9.231644 9.085137 25 C 4.601333 4.081843 7.278759 5.196786 4.729752 26 C 9.105948 9.076191 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349473 8.834829 28 C 10.292106 10.056604 3.777494 11.648704 11.439539 29 C 9.368403 8.618607 3.758438 10.645420 9.979152 30 C 10.413023 9.855469 4.267171 11.730548 11.230191 31 C 11.752563 11.064293 5.695749 13.053175 12.426114 32 H 2.755112 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610845 5.446873 5.718831 34 H 2.909497 4.161985 4.710924 4.189727 5.156945 35 H 4.552309 3.809458 4.074758 5.574076 4.968764 36 H 3.364315 2.985233 5.339778 4.150930 3.836322 37 H 4.554220 4.615818 4.323931 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346049 4.591611 7.107776 3.979094 5.090574 43 H 7.566523 8.278674 2.219612 8.920996 9.547907 44 H 5.482121 4.606843 7.994549 5.956906 5.141095 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273097 6.486968 2.665758 8.524211 7.850018 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695553 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711865 8.834450 0.000000 24 C 7.857929 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998834 0.000000 26 C 8.954551 3.030227 11.058678 1.403573 9.168596 27 C 7.979788 3.768085 9.669155 1.403586 7.765816 28 C 10.001058 4.411828 12.147704 2.425106 10.003194 29 C 9.135297 4.951213 10.891636 2.425923 8.729821 30 C 10.085400 5.212707 12.075194 2.799659 9.806327 31 C 11.320486 6.617608 13.334539 4.228263 10.891843 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628408 3.889822 34 H 2.645932 4.495235 5.140690 5.978546 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961852 5.803232 4.323606 6.375080 6.415183 37 H 6.875983 4.698003 5.949085 5.370872 7.496780 38 H 3.671570 5.579670 5.076559 5.535317 3.129970 39 H 4.555894 7.206188 3.375134 7.309504 4.105555 40 H 4.635724 8.529856 2.164046 9.964686 5.930755 41 H 5.521444 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920712 4.803149 8.245151 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443059 44 H 3.134987 8.478674 5.778039 8.577854 1.081206 45 H 9.134326 2.739035 11.322259 2.164496 9.572898 46 H 7.321219 4.028628 8.747727 2.148060 6.997961 47 H 10.884302 5.077076 13.148075 3.409861 10.945896 48 H 9.437070 5.892747 11.026522 3.411013 8.802545 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729713 4.906740 6.822994 6.145792 7.004456 34 H 7.021968 6.424152 8.241424 7.736858 8.559425 35 H 6.186998 4.660420 7.124841 5.841008 6.979146 36 H 7.660834 6.339999 8.715110 7.573962 8.679950 37 H 6.510590 5.574495 7.607201 6.818776 7.744346 38 H 6.873967 5.161454 7.720610 6.237173 7.446341 39 H 8.703658 6.880741 9.574879 7.945428 9.240759 40 H 11.149287 10.189558 12.374640 11.513541 12.544625 41 H 11.132863 9.363531 12.047628 10.425979 11.728994 42 H 9.277097 8.527533 10.405600 9.741040 10.619103 43 H 2.927947 4.311003 4.259807 5.312148 5.292812 44 H 9.750281 8.194463 10.476578 9.039923 10.153705 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319154 3.301868 0.000000 34 H 9.922266 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287972 4.726966 0.000000 36 H 9.954872 2.501473 4.742704 4.520646 1.775697 37 H 9.050306 2.484130 4.905696 4.855743 1.774315 38 H 8.611337 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489774 40 H 13.894239 4.521065 6.126064 4.663045 6.454484 41 H 12.859140 5.806976 6.570259 6.160508 5.525877 42 H 11.902050 4.726171 3.641574 2.544433 6.711307 43 H 6.626889 5.172553 4.590397 5.260759 5.933792 44 H 11.144849 6.857485 4.779711 5.184143 7.047407 45 H 4.583158 6.842913 5.942490 7.045523 6.646672 46 H 4.597876 5.562343 4.407758 5.911521 3.817296 47 H 2.673530 8.957458 7.718427 9.087699 8.140893 48 H 2.673378 8.041152 6.631902 8.262770 6.066162 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131071 4.670168 2.395804 0.000000 40 H 4.963723 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195788 7.015672 4.496996 5.225844 4.232036 43 H 6.849297 5.675186 6.556673 8.260947 9.374986 44 H 7.091291 8.242620 3.648785 4.462442 6.722092 45 H 7.969809 6.712229 7.409279 9.222959 11.206602 46 H 5.513256 4.975194 4.239818 5.852973 9.414981 47 H 9.700039 8.515754 8.756413 10.637373 13.289667 48 H 7.821482 7.238545 6.321530 7.909398 11.838700 41 42 43 44 45 41 H 0.000000 42 H 5.990840 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411258 4.166685 9.274848 0.000000 45 H 11.589526 9.336321 2.281890 10.236940 0.000000 46 H 8.334113 7.931648 4.777179 7.398108 4.298749 47 H 13.104854 11.244251 4.716771 11.428430 2.459644 48 H 10.351440 10.131992 6.331946 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058156423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515507725 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1517 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001146 -0.000001686 -0.000001403 2 9 0.000000783 -0.000001141 0.000000845 3 9 -0.000000654 0.000000889 0.000002582 4 8 -0.000000543 0.000000766 0.000000589 5 7 0.000000563 -0.000000532 0.000002086 6 7 -0.000000066 -0.000000263 -0.000001249 7 7 -0.000000243 0.000000202 0.000002739 8 7 0.000000256 -0.000000343 0.000003749 9 7 -0.000000679 0.000001161 -0.000003308 10 6 0.000000013 0.000000079 0.000000528 11 6 0.000000279 -0.000000237 -0.000000467 12 6 0.000000448 -0.000000682 0.000001172 13 6 -0.000000187 0.000000272 0.000001118 14 6 -0.000000372 0.000000562 -0.000001230 15 6 0.000000456 -0.000000560 -0.000001230 16 6 0.000000300 -0.000000374 0.000001537 17 6 -0.000000842 0.000001118 0.000001349 18 6 0.000000561 -0.000000665 -0.000001794 19 6 0.000000071 -0.000000160 0.000001779 20 6 -0.000000945 0.000001333 0.000001928 21 6 0.000000555 -0.000000899 0.000003098 22 6 0.000001149 -0.000001521 -0.000001872 23 6 -0.000000520 0.000000702 0.000002036 24 6 0.000000176 -0.000000311 -0.000002125 25 6 -0.000000196 0.000000193 0.000003683 26 6 0.000000661 -0.000000733 -0.000002691 27 6 -0.000000306 0.000000554 -0.000001900 28 6 0.000000334 -0.000000317 -0.000003174 29 6 -0.000000495 0.000000895 -0.000002051 30 6 -0.000000150 0.000000477 -0.000002752 31 6 -0.000000965 0.000000725 -0.000002822 32 1 0.000000489 -0.000000701 -0.000000597 33 1 0.000000527 -0.000000792 0.000000852 34 1 0.000000909 -0.000001303 0.000001070 35 1 -0.000000726 0.000001040 -0.000001288 36 1 -0.000000593 0.000000820 -0.000000890 37 1 -0.000000230 0.000000352 -0.000002038 38 1 -0.000000581 0.000000776 0.000001258 39 1 -0.000001116 0.000001596 0.000001289 40 1 0.000000424 -0.000000646 0.000001921 41 1 -0.000001403 0.000001978 0.000002210 42 1 0.000000968 -0.000001504 0.000003060 43 1 0.000001497 -0.000002075 -0.000002103 44 1 -0.000000541 0.000000697 0.000004136 45 1 0.000001013 -0.000001411 -0.000002916 46 1 -0.000000627 0.000000880 -0.000001383 47 1 0.000000510 -0.000000752 -0.000003451 48 1 -0.000001108 0.000001540 -0.000001880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004136 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000050 Search for a local minimum. Step number 220 out of a maximum of 270 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 220 DE= -4.55D-13 DEPred=-2.02D-12 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.02463336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006484 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00002 -0.00002 -0.93557 D31 1.22204 -0.00000 0.00000 -0.00002 -0.00002 1.22203 D32 -3.01103 -0.00000 0.00000 -0.00002 -0.00002 -3.01104 D33 -3.00615 -0.00000 0.00000 -0.00002 -0.00002 -3.00617 D34 -0.84856 -0.00000 0.00000 -0.00002 -0.00002 -0.84857 D35 1.20156 -0.00000 0.00000 -0.00002 -0.00002 1.20155 D36 1.16988 -0.00000 0.00000 -0.00002 -0.00002 1.16987 D37 -2.95571 -0.00000 0.00000 -0.00002 -0.00002 -2.95572 D38 -0.90559 -0.00000 0.00000 -0.00002 -0.00002 -0.90561 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05634 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00001 -0.00001 -0.95501 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00001 -0.00001 1.11580 D55 -0.98268 0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07510 0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00001 -0.00001 -1.05332 D58 3.13138 0.00000 0.00000 -0.00001 -0.00001 3.13137 D59 1.03897 0.00000 0.00000 -0.00001 -0.00001 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12170 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06299 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87957 -0.00000 0.00000 -0.00004 -0.00004 1.87953 D64 -1.25060 -0.00000 0.00000 -0.00004 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0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00004 -0.00004 -2.96713 D90 0.17658 -0.00000 0.00000 -0.00004 -0.00004 0.17654 D91 0.18920 -0.00000 0.00000 -0.00005 -0.00005 0.18915 D92 -2.95031 -0.00000 0.00000 -0.00005 -0.00005 -2.95036 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.769234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761143 -1.634548 2.626979 2 9 0 -3.562410 -1.015025 1.752406 3 9 0 -6.953942 -0.905633 -1.479370 4 8 0 -0.769881 0.274467 -1.204601 5 7 0 -2.137383 1.986086 0.763385 6 7 0 1.555967 -1.068990 0.257763 7 7 0 -1.854347 2.696441 -0.350162 8 7 0 -3.725167 3.485966 0.631397 9 7 0 8.612502 0.930470 -1.744930 10 6 0 -1.497535 -0.216555 -0.102413 11 6 0 -0.873325 -1.583168 0.304563 12 6 0 -1.380434 0.793592 1.067079 13 6 0 -2.971686 -0.418600 -0.466269 14 6 0 -0.802338 -2.536670 -0.889507 15 6 0 0.488945 -1.406911 0.914059 16 6 0 -3.934270 -0.801772 0.468417 17 6 0 -3.417869 -0.209578 -1.772299 18 6 0 2.655422 -0.964847 1.078218 19 6 0 -5.274552 -0.972040 0.159998 20 6 0 -4.752555 -0.369349 -2.133849 21 6 0 -3.259408 2.458831 1.324999 22 6 0 2.411241 -1.234760 2.402468 23 6 0 -5.660613 -0.748178 -1.155056 24 6 0 3.942467 -0.572231 0.491997 25 6 0 -2.835291 3.584359 -0.383810 26 6 0 5.139132 -0.645797 1.221789 27 6 0 3.981932 -0.108122 -0.832050 28 6 0 6.341873 -0.258871 0.652609 29 6 0 5.179324 0.279967 -1.413009 30 6 0 6.366951 0.207591 -0.670695 31 6 0 7.604568 0.605836 -1.262820 32 1 0 -1.531684 -2.009316 1.068488 33 1 0 -0.329710 1.063334 1.196443 34 1 0 -1.763241 0.383638 2.000290 35 1 0 -0.133369 -2.135567 -1.652296 36 1 0 -1.793929 -2.674836 -1.328523 37 1 0 -0.424925 -3.511880 -0.571117 38 1 0 -0.984563 1.224292 -1.279106 39 1 0 -2.686320 0.080484 -2.518298 40 1 0 -5.988808 -1.266260 0.920269 41 1 0 -5.089185 -0.205141 -3.151730 42 1 0 -3.685267 2.035908 2.223802 43 1 0 3.094483 -1.210457 3.240064 44 1 0 -2.900115 4.327758 -1.166218 45 1 0 5.136998 -1.019357 2.240773 46 1 0 3.056268 -0.054436 -1.394985 47 1 0 7.263717 -0.320095 1.221980 48 1 0 5.202784 0.640791 -2.436345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454413 0.000000 3 F 8.770174 4.686026 0.000000 4 O 4.546359 4.266720 6.301647 0.000000 5 N 4.998343 3.466343 6.049068 2.944940 0.000000 6 N 2.562183 5.332415 8.686937 3.058260 4.819748 7 N 5.870402 4.594915 6.344755 2.787847 1.350814 8 N 7.094293 4.641344 5.845209 4.734800 2.188177 9 N 9.345414 12.815802 15.676607 9.420796 11.089004 10 C 3.816007 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106479 6.373019 2.395639 3.814176 12 C 3.593814 2.915782 6.358912 2.408900 1.444730 13 C 4.998072 2.372171 4.137866 2.423515 2.826769 14 C 3.952717 4.112555 6.391436 2.828928 4.996971 15 C 1.749287 4.155704 7.834307 2.983354 4.293336 16 C 5.234483 1.353656 3.594869 3.737732 3.329859 17 C 6.232843 3.618451 3.615814 2.751077 3.590304 18 C 2.536819 6.254476 9.944075 4.298820 5.637207 19 C 6.553970 2.338599 2.347826 4.869084 4.353897 20 C 7.393719 4.115377 2.358400 4.140011 4.558636 21 C 5.883514 3.513141 5.730069 4.167502 1.340835 22 C 1.712617 6.012933 10.143157 5.040659 5.809511 23 C 7.505224 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622852 11.078320 5.079523 6.601758 25 C 7.016850 5.123129 6.190603 3.986854 2.087488 26 C 4.703082 8.725521 12.393798 6.453735 7.751427 27 C 4.966723 8.026143 10.984006 4.781724 6.661616 28 C 6.077431 9.993805 13.481184 7.369580 8.772108 29 C 6.285475 9.386946 12.191234 5.952856 7.821875 30 C 6.759675 10.293610 13.391767 7.157087 8.805868 31 C 8.184273 11.679905 14.638363 8.381205 10.045706 32 H 2.797570 2.362246 6.091846 3.311034 4.052555 33 H 3.242679 3.883171 7.410618 2.565361 2.075257 34 H 3.292161 2.292316 6.380723 3.357084 2.058581 35 H 4.400383 4.960437 6.932738 2.532556 5.180696 36 H 4.822508 3.921049 5.456975 3.124487 5.120374 37 H 3.893450 4.634313 7.088407 3.854442 5.911095 38 H 5.145674 4.566169 6.341149 0.976631 2.465987 39 H 6.426524 4.495174 4.501600 2.331559 3.834331 40 H 6.972111 2.577398 2.611475 5.841756 5.043396 41 H 8.346438 5.199760 2.600922 4.762114 5.370543 42 H 5.779738 3.089579 5.748946 4.832815 2.128672 43 H 2.449531 6.823895 11.105711 6.073990 6.612432 44 H 7.958784 6.123914 6.627213 4.579142 3.128666 45 H 4.435732 8.713106 12.650819 6.959583 8.008244 46 H 4.892908 7.391597 10.046690 3.844976 5.983001 47 H 6.781245 10.861367 14.483853 8.413115 9.690690 48 H 7.109332 9.854744 12.291999 6.109346 8.119491 6 7 8 9 10 6 N 0.000000 7 N 5.116472 0.000000 8 N 6.984096 2.255388 0.000000 9 N 7.602849 10.706025 12.821683 0.000000 10 C 3.190649 2.945206 4.382863 10.306618 0.000000 11 C 2.483552 4.439158 5.825457 10.024955 1.556566 12 C 3.570245 2.419504 3.596731 10.381951 1.549781 13 C 4.631077 3.311406 4.125317 11.732365 1.531776 14 C 3.005315 5.364985 6.865000 10.069361 2.546714 15 C 1.297478 4.891500 6.463659 8.861476 2.529084 16 C 5.500771 4.151342 4.295927 12.857724 2.570215 17 C 5.440477 3.593330 4.419190 12.084300 2.544849 18 C 1.375788 5.981915 7.792387 6.859242 4.381880 19 C 6.831906 5.041410 4.743062 14.145620 3.860761 20 C 6.782828 4.580417 4.854438 13.433746 3.839952 21 C 6.064021 2.199277 1.324018 12.357289 3.507049 22 C 2.314893 6.420790 7.942131 7.768190 4.752862 23 C 7.360571 5.196240 4.986516 14.383589 4.326881 24 C 2.448881 6.707942 8.676462 5.391770 5.483926 25 C 6.430274 1.323549 1.353590 11.829951 4.039273 26 C 3.734637 7.908877 9.797746 4.832219 6.781085 27 C 2.827767 6.493068 8.628935 4.832619 5.528895 28 C 4.870020 8.770258 10.741021 3.509770 7.875796 29 C 4.211874 7.512757 9.682354 3.509992 6.822363 30 C 5.063325 8.595746 10.690838 2.592111 7.896390 31 C 6.457770 9.730090 11.842555 1.163507 9.212554 32 H 3.327923 4.925529 5.933005 10.929876 2.141534 33 H 2.997283 2.717267 4.209222 9.414483 2.165400 34 H 4.020406 3.298785 3.917584 11.044535 2.202769 35 H 2.764013 5.292033 7.051092 9.268195 2.818810 36 H 4.039412 5.459986 6.747329 11.021136 2.763031 37 H 3.252490 6.374584 7.829910 10.138413 3.497048 38 H 3.751720 1.945940 4.034365 9.612855 1.929712 39 H 5.198538 3.498031 4.753640 11.357110 2.708864 40 H 7.576375 5.866068 5.271734 15.004238 4.724330 41 H 7.518572 5.170313 5.458651 13.820454 4.711520 42 H 6.401268 3.227052 2.154069 12.969501 3.907818 43 H 3.358744 7.255653 8.681541 7.738364 5.765988 44 H 7.142078 2.102564 2.149591 12.017355 4.873366 45 H 4.093724 8.330606 10.071047 5.636203 7.081810 46 H 2.451898 5.724781 7.913819 5.653692 4.736470 47 H 5.836863 9.731918 11.644332 3.490801 8.861392 48 H 4.845704 7.640743 9.859735 3.491152 7.146786 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061278 0.000000 15 C 1.502775 2.891402 3.854613 2.489301 0.000000 16 C 3.163354 3.070124 1.395359 3.829207 4.486605 17 C 3.560170 3.635872 1.395881 3.610496 4.890126 18 C 3.665094 4.402313 5.860731 4.277695 2.217203 19 C 4.445804 4.370859 2.449836 4.852857 5.828861 20 C 4.740003 4.792658 2.440234 4.674385 6.151390 21 C 4.803378 2.523903 3.401622 5.991349 5.400277 22 C 3.912923 4.502696 6.153996 4.781125 2.437256 23 C 5.074034 5.063089 2.795242 5.183826 6.521674 24 C 4.924325 5.525347 6.981933 5.317964 3.577938 25 C 5.570144 3.465555 4.006131 6.469593 6.135780 26 C 6.153829 6.678362 8.287734 6.582860 4.722100 27 C 5.200112 5.759752 6.970150 5.365667 4.115423 28 C 7.343976 7.804709 9.381886 7.655471 5.970185 29 C 6.561698 7.031719 8.235489 6.632328 5.500950 30 C 7.521937 7.961484 9.361840 7.679684 6.298334 31 C 8.895117 9.284070 10.655568 8.982805 7.708570 32 H 1.094815 2.806986 2.638080 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187433 2.617642 34 H 2.745135 1.088800 2.861440 4.219296 3.075436 35 H 2.163787 4.186901 3.522880 1.090986 2.739415 36 H 2.169382 4.235549 2.687228 1.093196 3.442139 37 H 2.165135 4.704655 4.008163 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785477 3.728865 39 H 3.744760 3.881854 2.131043 3.612733 4.906702 40 H 5.162140 5.049916 3.426957 5.638147 6.479283 41 H 5.623023 5.705318 3.426524 5.378730 7.006457 42 H 4.968724 2.862449 3.710834 6.237984 5.567089 43 H 4.949705 5.363111 7.152786 5.830730 3.498245 44 H 6.419511 4.448301 4.798225 7.183148 6.978518 45 H 6.339619 6.865949 8.569699 6.883066 4.849202 46 H 4.546118 5.144437 6.109940 4.615825 3.708372 47 H 8.285437 8.716974 10.374169 8.627446 6.868298 48 H 7.026925 7.458960 8.474991 6.967816 6.135028 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619855 6.751351 0.000000 19 C 1.385810 2.786107 7.982961 0.000000 20 C 2.761950 1.391988 8.096302 2.428467 0.000000 21 C 3.438125 4.091305 6.838690 4.145951 4.710809 22 C 6.647822 7.242803 1.373359 8.010562 8.523325 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880116 7.709286 1.467749 9.231657 9.085132 25 C 4.601325 4.081821 7.278786 5.196778 4.729730 26 C 9.105961 9.076185 2.508231 10.472758 10.449029 27 C 8.052243 7.459988 2.478453 9.349492 8.834827 28 C 10.292122 10.056598 3.777495 11.648717 11.439531 29 C 9.368432 8.618612 3.758438 10.645440 9.979150 30 C 10.413046 9.855469 4.267172 11.730565 11.230186 31 C 11.752588 11.064294 5.695749 13.053193 12.426108 32 H 2.755117 3.855753 4.315421 3.988779 4.828920 33 H 4.123287 4.468833 3.610887 5.446873 5.718827 34 H 2.909501 4.161987 4.710966 4.189731 5.156946 35 H 4.552283 3.809432 4.074757 5.574044 4.968731 36 H 3.364286 2.985232 5.339774 4.150897 3.836311 37 H 4.554209 4.615815 4.323913 5.523060 5.571895 38 H 3.982404 2.867090 4.857859 5.029801 4.179478 39 H 3.355029 1.084350 6.523944 3.870403 2.149297 40 H 2.154308 3.869913 8.650925 1.083854 3.414734 41 H 3.846461 2.167059 8.857118 3.404414 1.084604 42 H 3.346014 4.591573 7.107829 3.979054 5.090530 43 H 7.566533 8.278664 2.219612 8.921009 9.547901 44 H 5.482115 4.606824 7.994570 5.956900 5.141075 45 H 9.245349 9.483999 2.740935 10.617544 10.833424 46 H 7.273129 6.486978 2.665757 8.524232 7.850019 47 H 11.233645 11.093882 4.655401 12.600041 12.476170 48 H 9.695586 8.687908 4.628097 10.914064 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852723 0.000000 23 C 4.711833 8.834453 0.000000 24 C 7.858004 2.536434 9.744890 0.000000 25 C 2.089669 7.649402 5.229545 7.998892 0.000000 26 C 8.954599 3.030226 11.058679 1.403573 9.168620 27 C 7.979919 3.768088 9.669161 1.403586 7.765942 28 C 10.001130 4.411829 12.147705 2.425106 10.003245 29 C 9.135444 4.951217 10.891641 2.425923 8.729966 30 C 10.085517 5.212710 12.075197 2.799660 9.806432 31 C 11.320617 6.617612 13.334542 4.228264 10.891966 32 H 4.797413 4.233921 4.856200 5.688926 5.924337 33 H 3.247625 3.774725 6.101611 4.628478 3.889820 34 H 2.645933 4.495248 5.140693 5.978606 4.132534 35 H 6.304356 4.871099 5.720360 4.863584 6.451898 36 H 5.961824 5.803237 4.323580 6.375066 6.415172 37 H 6.875969 4.698012 5.949073 5.370834 7.496770 38 H 3.671562 5.579642 5.076561 5.535334 3.129962 39 H 4.555865 7.206173 3.375134 7.309495 4.105530 40 H 4.635702 8.529872 2.164046 9.964703 5.930750 41 H 5.521407 9.389655 2.146654 9.745883 5.205932 42 H 1.080771 6.920737 4.803104 8.245233 3.149571 43 H 7.583078 1.081193 9.807267 2.945893 8.443041 44 H 3.134987 8.478657 5.778027 8.577907 1.081206 45 H 9.134334 2.739032 11.322261 2.164496 9.572880 46 H 7.321379 4.028632 8.747735 2.148059 6.998126 47 H 10.884356 5.077075 13.148075 3.409861 10.945926 48 H 9.437249 5.892751 11.026529 3.411013 8.802735 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430770 0.000000 30 C 2.411909 2.411229 1.403335 1.402400 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810468 6.134048 8.076503 7.512408 8.386171 33 H 5.729748 4.906867 6.823049 6.145922 7.004553 34 H 7.022005 6.424250 8.241476 7.736961 8.559507 35 H 6.187007 4.660369 7.124839 5.840956 6.979118 36 H 7.660837 6.339958 8.715104 7.573919 8.679924 37 H 6.510582 5.574410 7.607176 6.818687 7.744286 38 H 6.873962 5.161517 7.720619 6.237242 7.446382 39 H 8.703645 6.880740 9.574867 7.945426 9.240752 40 H 11.149302 10.189580 12.374658 11.513564 12.544647 41 H 11.132849 9.363519 12.047612 10.425965 11.728978 42 H 9.277155 8.527663 10.405681 9.741186 10.619225 43 H 2.927946 4.311011 4.259810 5.312157 5.292820 44 H 9.750299 8.194588 10.476623 9.040069 10.153809 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877381 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319258 3.301863 0.000000 34 H 9.922354 2.578392 1.778530 0.000000 35 H 8.218434 3.061681 4.287987 4.726971 0.000000 36 H 9.954842 2.501470 4.742711 4.520641 1.775697 37 H 9.050238 2.484133 4.905703 4.855748 1.774315 38 H 8.611384 4.033208 2.565752 3.473827 3.486037 39 H 10.380491 4.308769 4.507650 4.621863 3.489756 40 H 13.894261 4.521068 6.126065 4.663049 6.454452 41 H 12.859123 5.806988 6.570254 6.160509 5.525845 42 H 11.902186 4.726152 3.641584 2.544433 6.711283 43 H 6.626897 5.172556 4.590383 5.260766 5.933805 44 H 11.144972 6.857480 4.779708 5.184143 7.047391 45 H 4.583156 6.842922 5.942485 7.045532 6.646704 46 H 4.597876 5.562334 4.407920 5.911638 3.817211 47 H 2.673530 8.957461 7.718463 9.087738 8.140902 48 H 2.673378 8.041143 6.632057 8.262891 6.066088 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982551 4.821387 0.000000 39 H 3.131088 4.670171 2.395803 0.000000 40 H 4.963684 6.182543 6.006876 4.954179 0.000000 41 H 4.503575 6.272911 4.732644 2.501316 4.303076 42 H 6.195747 7.015651 4.496986 5.225810 4.231999 43 H 6.849304 5.675199 6.556639 8.260929 9.375006 44 H 7.091284 8.242611 3.648778 4.462417 6.722089 45 H 7.969832 6.712256 7.409252 9.222944 11.206616 46 H 5.513195 4.975077 4.239916 5.852978 9.415005 47 H 9.700042 8.515745 8.756409 10.637358 13.289683 48 H 7.821422 7.238430 6.321625 7.909401 11.838726 41 42 43 44 45 41 H 0.000000 42 H 5.990795 0.000000 43 H 10.432551 7.585294 0.000000 44 H 5.411234 4.166686 9.274824 0.000000 45 H 11.589515 9.336343 2.281879 10.236914 0.000000 46 H 8.334103 7.931800 4.777188 7.398274 4.298749 47 H 13.104837 11.244317 4.716770 11.428452 2.459642 48 H 10.351425 10.132166 6.331957 8.992437 4.963451 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052794926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510145222 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3422. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001648 -0.000001509 2 9 0.000000640 -0.000001198 0.000001082 3 9 -0.000000732 0.000000850 0.000002604 4 8 -0.000000521 0.000000506 0.000000230 5 7 0.000000055 -0.000000737 0.000002882 6 7 0.000000782 0.000000315 -0.000001660 7 7 -0.000000024 0.000000154 0.000002490 8 7 0.000000709 -0.000000348 0.000004301 9 7 -0.000001021 0.000001171 -0.000003190 10 6 0.000000073 -0.000000321 0.000000793 11 6 -0.000000249 0.000000231 -0.000000829 12 6 0.000000754 -0.000000497 0.000001271 13 6 -0.000000390 0.000000305 0.000000565 14 6 -0.000000364 0.000000228 -0.000001408 15 6 0.000000483 -0.000000913 -0.000000280 16 6 -0.000000100 -0.000000383 0.000001145 17 6 -0.000000651 0.000001025 0.000001731 18 6 -0.000000201 -0.000001035 -0.000002004 19 6 0.000000456 -0.000000135 0.000002055 20 6 -0.000001034 0.000001309 0.000002014 21 6 0.000000802 -0.000001257 0.000002781 22 6 0.000001140 -0.000001612 -0.000001562 23 6 -0.000000380 0.000000834 0.000001951 24 6 0.000000591 -0.000000208 -0.000001959 25 6 -0.000000920 0.000000536 0.000003439 26 6 0.000000808 -0.000000823 -0.000002644 27 6 -0.000000475 0.000000742 -0.000002303 28 6 0.000000033 -0.000000636 -0.000002470 29 6 -0.000000773 0.000000867 -0.000002087 30 6 -0.000000444 0.000000586 -0.000002954 31 6 -0.000000083 0.000000850 -0.000003171 32 1 0.000000633 -0.000000679 -0.000000549 33 1 0.000000573 -0.000000708 0.000000974 34 1 0.000000849 -0.000001429 0.000000950 35 1 -0.000000681 0.000001103 -0.000001265 36 1 -0.000000493 0.000000866 -0.000000805 37 1 -0.000000255 0.000000411 -0.000001984 38 1 -0.000000564 0.000000929 0.000001315 39 1 -0.000001079 0.000001549 0.000001373 40 1 0.000000399 -0.000000643 0.000001914 41 1 -0.000001473 0.000001986 0.000002081 42 1 0.000001075 -0.000001203 0.000002695 43 1 0.000001502 -0.000002028 -0.000002238 44 1 -0.000000476 0.000000771 0.000004000 45 1 0.000000989 -0.000001443 -0.000002964 46 1 -0.000000573 0.000000896 -0.000001371 47 1 0.000000661 -0.000000768 -0.000003399 48 1 -0.000001131 0.000001633 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000136 Search for a local minimum. Step number 221 out of a maximum of 270 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 221 DE= 6.23D-11 DEPred=-2.77D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.06228784D-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: 0.34026 0.65974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004185 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 -0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 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0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00001 0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96713 0.00000 0.00003 -0.00001 0.00002 -2.96711 D90 0.17654 0.00000 0.00003 -0.00001 0.00002 0.17656 D91 0.18915 0.00000 0.00003 -0.00001 0.00003 0.18918 D92 -2.95036 0.00000 0.00003 -0.00001 0.00003 -2.95034 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 -0.00000 0.00000 -3.13162 D102 0.02265 0.00000 0.00000 -0.00000 0.00000 0.02265 D103 0.00790 0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 -0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 -0.00000 0.00000 -0.00000 3.12483 D112 -0.01049 -0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.944053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634598 2.626970 2 9 0 -3.562401 -1.015001 1.752419 3 9 0 -6.953960 -0.905612 -1.479328 4 8 0 -0.769885 0.274428 -1.204632 5 7 0 -2.137350 1.986085 0.763352 6 7 0 1.555958 -1.068997 0.257763 7 7 0 -1.854323 2.696421 -0.350209 8 7 0 -3.725105 3.485997 0.631381 9 7 0 8.612477 0.930556 -1.744894 10 6 0 -1.497533 -0.216574 -0.102429 11 6 0 -0.873332 -1.583187 0.304558 12 6 0 -1.380411 0.793585 1.067051 13 6 0 -2.971690 -0.418610 -0.466270 14 6 0 -0.802350 -2.536701 -0.889502 15 6 0 0.488939 -1.406934 0.914056 16 6 0 -3.934270 -0.801759 0.468430 17 6 0 -3.417882 -0.209601 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972017 0.160025 20 6 0 -4.752572 -0.369362 -2.133835 21 6 0 -3.259353 2.458859 1.324984 22 6 0 2.411236 -1.234802 2.402463 23 6 0 -5.660626 -0.748167 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835250 3.584359 -0.383847 26 6 0 5.139126 -0.645830 1.221784 27 6 0 3.981912 -0.108069 -0.832026 28 6 0 6.341863 -0.258883 0.652612 29 6 0 5.179302 0.280041 -1.412978 30 6 0 6.366933 0.207633 -0.670673 31 6 0 7.604547 0.605901 -1.262790 32 1 0 -1.531694 -2.009324 1.068487 33 1 0 -0.329684 1.063317 1.196404 34 1 0 -1.763216 0.383643 2.000268 35 1 0 -0.133372 -2.135611 -1.652292 36 1 0 -1.793940 -2.674859 -1.328523 37 1 0 -0.424949 -3.511912 -0.571101 38 1 0 -0.984560 1.224255 -1.279144 39 1 0 -2.686335 0.080443 -2.518307 40 1 0 -5.988809 -1.266219 0.920306 41 1 0 -5.089210 -0.205163 -3.151715 42 1 0 -3.685202 2.035957 2.223801 43 1 0 3.094480 -1.210508 3.240058 44 1 0 -2.900075 4.327750 -1.166263 45 1 0 5.136996 -1.019433 2.240752 46 1 0 3.056245 -0.054358 -1.394954 47 1 0 7.263711 -0.320133 1.221974 48 1 0 5.202756 0.640907 -2.436299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546382 4.266722 6.301646 0.000000 5 N 4.998366 3.466343 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686938 3.058257 4.819717 7 N 5.870432 4.594913 6.344750 2.787847 1.350815 8 N 7.094312 4.641355 5.845240 4.734811 2.188177 9 N 9.345412 12.815774 15.676608 9.420781 11.088924 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593837 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112567 6.391452 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944074 4.298827 5.637182 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513153 5.730093 4.167510 1.340835 22 C 1.712618 6.012921 10.143154 5.040679 5.809513 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078320 5.079523 6.601715 25 C 7.016877 5.123133 6.190613 3.986861 2.087489 26 C 4.703081 8.725505 12.393798 6.453741 7.751402 27 C 4.966722 8.026117 10.984006 4.781707 6.661538 28 C 6.077430 9.993785 13.481185 7.369582 8.772069 29 C 6.285474 9.386918 12.191235 5.952837 7.821789 30 C 6.759674 10.293585 13.391768 7.157077 8.805802 31 C 8.184272 11.679878 14.638364 8.381192 10.045632 32 H 2.797566 2.362248 6.091840 3.311034 4.052557 33 H 3.242709 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960450 6.932765 2.532555 5.180698 36 H 4.822499 3.921070 5.456995 3.124473 5.120377 37 H 3.893427 4.634320 7.088418 3.854441 5.911095 38 H 5.145701 4.566170 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834336 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779747 3.089600 5.748981 4.832826 2.128672 43 H 2.449532 6.823882 11.105707 6.074012 6.612438 44 H 7.958813 6.123917 6.627222 4.579148 3.128667 45 H 4.435731 8.713094 12.650817 6.959597 8.008243 46 H 4.892907 7.391567 10.046690 3.844945 5.982903 47 H 6.781244 10.861350 14.483854 8.413120 9.690662 48 H 7.109331 9.854713 12.292000 6.109317 8.119386 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602849 10.705949 12.821579 0.000000 10 C 3.190638 2.945205 4.382874 10.306595 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570213 2.419505 3.596732 10.381889 1.549781 13 C 4.631072 3.311404 4.125339 11.732351 1.531776 14 C 3.005326 5.364983 6.865018 10.069386 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151339 4.295947 12.857705 2.570216 17 C 5.440477 3.593329 4.419220 12.084298 2.544849 18 C 1.375787 5.981901 7.792358 6.859242 4.381875 19 C 6.831901 5.041405 4.743086 14.145607 3.860762 20 C 6.782830 4.580414 4.854472 13.433749 3.839953 21 C 6.063988 2.199277 1.324018 12.357193 3.507059 22 C 2.314894 6.420804 7.942126 7.768188 4.752867 23 C 7.360571 5.196235 4.986547 14.383586 4.326882 24 C 2.448881 6.707909 8.676412 5.391769 5.483914 25 C 6.430248 1.323550 1.353589 11.829860 4.039279 26 C 3.734635 7.908864 9.797712 4.832220 6.781079 27 C 2.827769 6.492993 8.628846 4.832619 5.528870 28 C 4.870019 8.770230 10.740969 3.509771 7.875786 29 C 4.211876 7.512673 9.682252 3.509991 6.822337 30 C 5.063325 8.595686 10.690755 2.592111 7.896371 31 C 6.457771 9.730021 11.842460 1.163507 9.212533 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997241 2.717272 4.209218 9.414410 2.165401 34 H 4.020373 3.298785 3.917583 11.044472 2.202767 35 H 2.764020 5.292034 7.051112 9.268217 2.818814 36 H 4.039419 5.459981 6.747353 11.021157 2.763029 37 H 3.252512 6.374582 7.829925 10.138460 3.497047 38 H 3.751709 1.945939 4.034373 9.612820 1.929712 39 H 5.198541 3.498032 4.753669 11.357113 2.708862 40 H 7.576369 5.866063 5.271754 15.004222 4.724331 41 H 7.518577 5.170311 5.458687 13.820465 4.711520 42 H 6.401235 3.227051 2.154068 12.969402 3.907831 43 H 3.358744 7.255672 8.681538 7.738359 5.765996 44 H 7.142056 2.102564 2.149591 12.017263 4.873371 45 H 4.093719 8.330618 10.071038 5.636205 7.081811 46 H 2.451903 5.724680 7.913713 5.653692 4.736436 47 H 5.836862 9.731902 11.644291 3.490802 8.861386 48 H 4.845707 7.640634 9.859610 3.491151 7.146754 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061287 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560169 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402289 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991363 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525309 6.981926 5.317976 3.577938 25 C 5.570148 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678340 8.287731 6.582860 4.722098 27 C 5.200115 5.759687 6.970137 5.365698 4.115425 28 C 7.343975 7.804676 9.381881 7.655478 5.970184 29 C 6.561701 7.031650 8.235474 6.632361 5.500952 30 C 7.521938 7.961430 9.361829 7.679705 6.298334 31 C 8.895118 9.284011 10.655556 8.982828 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075423 35 H 2.163787 4.186898 3.522895 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728871 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567081 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339614 6.865945 8.569699 6.883053 4.849197 46 H 4.546123 5.144356 6.109922 4.615870 3.708376 47 H 8.285435 8.716950 10.374166 8.627447 6.868296 48 H 7.026930 7.458878 8.474973 6.967859 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091329 6.838658 4.145972 4.710835 22 C 6.647816 7.242810 1.373359 8.010555 8.523329 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880104 7.709288 1.467750 9.231649 9.085135 25 C 4.601332 4.081837 7.278768 5.196784 4.729745 26 C 9.105952 9.076189 2.508231 10.472750 10.449034 27 C 8.052225 7.459985 2.478453 9.349480 8.834829 28 C 10.292111 10.056602 3.777494 11.648708 11.439536 29 C 9.368413 8.618609 3.758438 10.645427 9.979152 30 C 10.413031 9.855469 4.267171 11.730554 11.230190 31 C 11.752571 11.064294 5.695749 13.053181 12.426112 32 H 2.755114 3.855746 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610858 5.446873 5.718829 34 H 2.909498 4.161984 4.710938 4.189727 5.156944 35 H 4.552301 3.809451 4.074757 5.574066 4.968755 36 H 3.364306 2.985234 5.339776 4.150920 3.836320 37 H 4.554216 4.615819 4.323925 5.523070 5.571901 38 H 3.982404 2.867089 4.857860 5.029800 4.179477 39 H 3.355029 1.084350 6.523950 3.870403 2.149298 40 H 2.154308 3.869913 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346042 4.591601 7.107791 3.979086 5.090563 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482120 4.606837 7.994555 5.956905 5.141089 45 H 9.245343 9.484004 2.740934 10.617537 10.833428 46 H 7.273109 6.486973 2.665757 8.524219 7.850020 47 H 11.233636 11.093887 4.655401 12.600033 12.476176 48 H 9.695565 8.687903 4.628097 10.914050 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857952 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229556 7.998853 0.000000 26 C 8.954562 3.030227 11.058678 1.403574 9.168600 27 C 7.979833 3.768086 9.669158 1.403586 7.765861 28 C 10.001077 4.411828 12.147704 2.425106 10.003208 29 C 9.135348 4.951215 10.891638 2.425923 8.729872 30 C 10.085437 5.212708 12.075195 2.799659 9.806361 31 C 11.320528 6.617609 13.334540 4.228263 10.891883 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628431 3.889821 34 H 2.645932 4.495240 5.140690 5.978566 4.132535 35 H 6.304370 4.871091 5.720385 4.863592 6.451911 36 H 5.961845 5.803234 4.323599 6.375075 6.415181 37 H 6.875979 4.698006 5.949082 5.370860 7.496778 38 H 3.671568 5.579662 5.076559 5.535323 3.129969 39 H 4.555886 7.206184 3.375134 7.309501 4.105548 40 H 4.635720 8.529861 2.164046 9.964691 5.930755 41 H 5.521434 9.389662 2.146654 9.745891 5.205949 42 H 1.080770 6.920719 4.803138 8.245176 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443053 44 H 3.134987 8.478669 5.778036 8.577871 1.081206 45 H 9.134321 2.739033 11.322260 2.164496 9.572885 46 H 7.321278 4.028630 8.747730 2.148060 6.998023 47 H 10.884314 5.077075 13.148075 3.409861 10.945901 48 H 9.437134 5.892749 11.026525 3.411013 8.802614 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076503 7.512411 8.386172 33 H 5.729721 4.906785 6.823009 6.145837 7.004488 34 H 7.021978 6.424187 8.241439 7.736894 8.559453 35 H 6.187002 4.660400 7.124841 5.840988 6.979136 36 H 7.660836 6.339983 8.715109 7.573946 8.679940 37 H 6.510590 5.574464 7.607195 6.818745 7.744326 38 H 6.873964 5.161477 7.720612 6.237198 7.446355 39 H 8.703654 6.880742 9.574875 7.945428 9.240757 40 H 11.149291 10.189566 12.374645 11.513549 12.544633 41 H 11.132858 9.363528 12.047623 10.425976 11.728989 42 H 9.277111 8.527577 10.405622 9.741090 10.619142 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750283 8.194508 10.476590 9.039975 10.153739 45 H 1.085301 3.406871 2.133619 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319188 3.301866 0.000000 34 H 9.922295 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287977 4.726967 0.000000 36 H 9.954861 2.501473 4.742706 4.520644 1.775697 37 H 9.050283 2.484131 4.905698 4.855744 1.774315 38 H 8.611352 4.033207 2.565756 3.473827 3.486037 39 H 10.380496 4.308760 4.507652 4.621860 3.489770 40 H 13.894246 4.521066 6.126064 4.663046 6.454474 41 H 12.859135 5.806981 6.570257 6.160508 5.525869 42 H 11.902093 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172554 4.590392 5.260762 5.933796 44 H 11.144890 6.857483 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942482 7.045522 6.646685 46 H 4.597876 5.562339 4.407817 5.911563 3.817263 47 H 2.673530 8.957459 7.718435 9.087709 8.140898 48 H 2.673378 8.041148 6.631957 8.262813 6.066134 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131077 4.670170 2.395802 0.000000 40 H 4.963710 6.182553 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195778 7.015667 4.496994 5.225835 4.232029 43 H 6.849299 5.675189 6.556663 8.260941 9.374993 44 H 7.091290 8.242618 3.648784 4.462434 6.722092 45 H 7.969819 6.712242 7.409268 9.222954 11.206606 46 H 5.513232 4.975150 4.239855 5.852976 9.414990 47 H 9.700042 8.515754 8.756409 10.637368 13.289672 48 H 7.821459 7.238503 6.321565 7.909400 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990829 0.000000 43 H 10.432558 7.585276 0.000000 44 H 5.411250 4.166686 9.274841 0.000000 45 H 11.589522 9.336321 2.281884 10.236925 0.000000 46 H 8.334111 7.931703 4.777183 7.398171 4.298749 47 H 13.104848 11.244266 4.716770 11.428432 2.459644 48 H 10.351436 10.132053 6.331951 8.992313 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055350078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512701197 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3345 2941. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001205 -0.000001685 -0.000001350 2 9 0.000000792 -0.000001171 0.000001042 3 9 -0.000000641 0.000000893 0.000002587 4 8 -0.000000536 0.000000700 0.000000481 5 7 0.000000248 -0.000000546 0.000002351 6 7 0.000000259 -0.000000139 -0.000001415 7 7 -0.000000087 0.000000227 0.000002589 8 7 0.000000273 -0.000000446 0.000004013 9 7 -0.000000836 0.000001124 -0.000003240 10 6 -0.000000013 0.000000008 0.000000640 11 6 0.000000083 -0.000000179 -0.000000685 12 6 0.000000529 -0.000000682 0.000001186 13 6 -0.000000198 0.000000272 0.000001031 14 6 -0.000000370 0.000000526 -0.000001259 15 6 0.000000414 -0.000000612 -0.000000993 16 6 0.000000172 -0.000000330 0.000001237 17 6 -0.000000770 0.000001104 0.000001460 18 6 0.000000443 -0.000000708 -0.000001813 19 6 0.000000102 -0.000000150 0.000001793 20 6 -0.000000960 0.000001323 0.000001938 21 6 0.000000646 -0.000000934 0.000003034 22 6 0.000001098 -0.000001544 -0.000001810 23 6 -0.000000510 0.000000694 0.000002114 24 6 0.000000298 -0.000000295 -0.000002095 25 6 -0.000000243 0.000000235 0.000003552 26 6 0.000000502 -0.000000776 -0.000002706 27 6 -0.000000413 0.000000528 -0.000001817 28 6 0.000000266 -0.000000445 -0.000002856 29 6 -0.000000710 0.000000908 -0.000002168 30 6 -0.000000363 0.000000448 -0.000002716 31 6 -0.000000331 0.000000913 -0.000003116 32 1 0.000000516 -0.000000710 -0.000000547 33 1 0.000000540 -0.000000779 0.000000868 34 1 0.000000908 -0.000001315 0.000001037 35 1 -0.000000726 0.000001047 -0.000001265 36 1 -0.000000562 0.000000831 -0.000000866 37 1 -0.000000231 0.000000355 -0.000002024 38 1 -0.000000566 0.000000835 0.000001267 39 1 -0.000001120 0.000001585 0.000001297 40 1 0.000000438 -0.000000641 0.000001913 41 1 -0.000001419 0.000001980 0.000002174 42 1 0.000001001 -0.000001427 0.000002947 43 1 0.000001470 -0.000002067 -0.000002173 44 1 -0.000000537 0.000000734 0.000004086 45 1 0.000001028 -0.000001413 -0.000002949 46 1 -0.000000606 0.000000893 -0.000001391 47 1 0.000000603 -0.000000749 -0.000003438 48 1 -0.000001085 0.000001581 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004086 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000028 Search for a local minimum. Step number 222 out of a maximum of 270 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 222 DE= -8.50D-11 DEPred=-5.94D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.85263706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87803 0.12197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A36 1.98366 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0.00000 1.92673 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 0.00000 -0.00000 0.00000 -0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 -0.00000 0.00000 -0.00000 2.08509 A62 2.12935 0.00000 -0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 0.00000 2.12245 A68 2.15712 0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 0.00000 2.10851 A73 2.07365 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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=-1.323607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634592 2.626971 2 9 0 -3.562402 -1.015005 1.752417 3 9 0 -6.953959 -0.905615 -1.479332 4 8 0 -0.769885 0.274433 -1.204629 5 7 0 -2.137354 1.986085 0.763356 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854327 2.696424 -0.350204 8 7 0 -3.725112 3.485994 0.631385 9 7 0 8.612482 0.930543 -1.744899 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583184 0.304558 12 6 0 -1.380414 0.793586 1.067054 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802347 -2.536697 -0.889504 15 6 0 0.488940 -1.406931 0.914056 16 6 0 -3.934270 -0.801762 0.468429 17 6 0 -3.417882 -0.209598 -1.772299 18 6 0 2.655414 -0.964862 1.078217 19 6 0 -5.274556 -0.972020 0.160022 20 6 0 -4.752572 -0.369360 -2.133836 21 6 0 -3.259359 2.458856 1.324987 22 6 0 2.411236 -1.234797 2.402464 23 6 0 -5.660625 -0.748168 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835256 3.584360 -0.383842 26 6 0 5.139126 -0.645824 1.221786 27 6 0 3.981916 -0.108077 -0.832030 28 6 0 6.341864 -0.258880 0.652613 29 6 0 5.179305 0.280029 -1.412982 30 6 0 6.366936 0.207627 -0.670675 31 6 0 7.604551 0.605892 -1.262794 32 1 0 -1.531692 -2.009323 1.068486 33 1 0 -0.329687 1.063319 1.196409 34 1 0 -1.763219 0.383642 2.000269 35 1 0 -0.133371 -2.135605 -1.652293 36 1 0 -1.793937 -2.674856 -1.328524 37 1 0 -0.424945 -3.511907 -0.571104 38 1 0 -0.984561 1.224260 -1.279140 39 1 0 -2.686335 0.080449 -2.518306 40 1 0 -5.988808 -1.266225 0.920302 41 1 0 -5.089209 -0.205160 -3.151716 42 1 0 -3.685209 2.035952 2.223802 43 1 0 3.094480 -1.210502 3.240059 44 1 0 -2.900082 4.327752 -1.166256 45 1 0 5.136995 -1.019420 2.240756 46 1 0 3.056249 -0.054371 -1.394959 47 1 0 7.263712 -0.320126 1.221977 48 1 0 5.202761 0.640889 -2.436306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546380 4.266723 6.301646 0.000000 5 N 4.998363 3.466344 6.049070 2.944942 0.000000 6 N 2.562184 5.332404 8.686938 3.058258 4.819720 7 N 5.870428 4.594914 6.344750 2.787848 1.350815 8 N 7.094309 4.641355 5.845238 4.734811 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088935 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391452 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983362 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637185 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883527 3.513152 5.730090 4.167510 1.340835 22 C 1.712618 6.012921 10.143155 5.040677 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078321 5.079524 6.601721 25 C 7.016873 5.123133 6.190613 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751405 27 C 4.966722 8.026121 10.984008 4.781711 6.661549 28 C 6.077430 9.993787 13.481186 7.369583 8.772074 29 C 6.285474 9.386922 12.191237 5.952841 7.821802 30 C 6.759674 10.293588 13.391769 7.157080 8.805811 31 C 8.184273 11.679882 14.638366 8.381196 10.045643 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242705 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292314 6.380720 3.357084 2.058581 35 H 4.400371 4.960449 6.932764 2.532555 5.180698 36 H 4.822500 3.921068 5.456994 3.124474 5.120377 37 H 3.893430 4.634319 7.088418 3.854441 5.911095 38 H 5.145698 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779745 3.089599 5.748977 4.832825 2.128672 43 H 2.449532 6.823883 11.105707 6.074011 6.612437 44 H 7.958810 6.123918 6.627221 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959596 8.008242 46 H 4.892908 7.391572 10.046692 3.844951 5.982917 47 H 6.781244 10.861352 14.483854 8.413121 9.690665 48 H 7.109331 9.854718 12.292002 6.109323 8.119402 6 7 8 9 10 6 N 0.000000 7 N 5.116450 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602849 10.705961 12.821594 0.000000 10 C 3.190639 2.945206 4.382873 10.306599 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570217 2.419505 3.596732 10.381898 1.549781 13 C 4.631073 3.311404 4.125338 11.732355 1.531776 14 C 3.005325 5.364984 6.865017 10.069382 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295946 12.857709 2.570216 17 C 5.440478 3.593329 4.419217 12.084300 2.544849 18 C 1.375787 5.981903 7.792361 6.859242 4.381876 19 C 6.831902 5.041406 4.743084 14.145610 3.860762 20 C 6.782831 4.580414 4.854469 13.433751 3.839953 21 C 6.063992 2.199277 1.324018 12.357206 3.507058 22 C 2.314894 6.420802 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986544 14.383588 4.326882 24 C 2.448881 6.707914 8.676418 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829874 4.039279 26 C 3.734635 7.908866 9.797715 4.832220 6.781080 27 C 2.827769 6.493005 8.628859 4.832619 5.528874 28 C 4.870019 8.770235 10.740975 3.509771 7.875788 29 C 4.211875 7.512686 9.682267 3.509991 6.822341 30 C 5.063325 8.595695 10.690766 2.592111 7.896374 31 C 6.457771 9.730032 11.842473 1.163507 9.212537 32 H 3.327924 4.925528 5.933014 10.929877 2.141533 33 H 2.997246 2.717272 4.209218 9.414420 2.165401 34 H 4.020377 3.298785 3.917583 11.044481 2.202767 35 H 2.764019 5.292034 7.051111 9.268213 2.818813 36 H 4.039418 5.459982 6.747351 11.021154 2.763029 37 H 3.252510 6.374583 7.829924 10.138454 3.497047 38 H 3.751710 1.945940 4.034373 9.612826 1.929712 39 H 5.198541 3.498032 4.753667 11.357116 2.708862 40 H 7.576369 5.866064 5.271753 15.004225 4.724331 41 H 7.518578 5.170311 5.458683 13.820466 4.711520 42 H 6.401238 3.227051 2.154068 12.969415 3.907830 43 H 3.358744 7.255670 8.681538 7.738360 5.765995 44 H 7.142059 2.102564 2.149592 12.017278 4.873371 45 H 4.093720 8.330616 10.071037 5.636205 7.081811 46 H 2.451902 5.724696 7.913729 5.653692 4.736442 47 H 5.836862 9.731904 11.644295 3.490803 8.861388 48 H 4.845707 7.640651 9.859629 3.491151 7.146760 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402292 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401640 5.991362 5.400270 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525314 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006141 6.469601 6.135780 26 C 6.153828 6.678342 8.287732 6.582860 4.722099 27 C 5.200115 5.759696 6.970140 5.365694 4.115424 28 C 7.343975 7.804680 9.381882 7.655477 5.970184 29 C 6.561701 7.031660 8.235478 6.632356 5.500952 30 C 7.521938 7.961437 9.361832 7.679702 6.298334 31 C 8.895118 9.284020 10.655559 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219294 3.075424 35 H 2.163787 4.186899 3.522894 1.090986 2.739413 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968732 2.862450 3.710857 6.238003 5.567081 43 H 4.949706 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339615 6.865945 8.569699 6.883055 4.849198 46 H 4.546122 5.144368 6.109925 4.615864 3.708375 47 H 8.285436 8.716953 10.374167 8.627448 6.868297 48 H 7.026929 7.458890 8.474977 6.967853 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091327 6.838661 4.145970 4.710833 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085136 25 C 4.601332 4.081835 7.278770 5.196784 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449034 27 C 8.052228 7.459987 2.478453 9.349483 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439537 29 C 9.368417 8.618612 3.758438 10.645430 9.979154 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752575 11.064296 5.695749 13.053184 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610861 5.446874 5.718829 34 H 2.909498 4.161984 4.710941 4.189727 5.156944 35 H 4.552300 3.809451 4.074757 5.574065 4.968754 36 H 3.364304 2.985235 5.339776 4.150918 3.836321 37 H 4.554216 4.615819 4.323923 5.523069 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346040 4.591599 7.107795 3.979083 5.090560 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482120 4.606837 7.994558 5.956905 5.141088 45 H 9.245343 9.484004 2.740934 10.617537 10.833428 46 H 7.273112 6.486976 2.665757 8.524222 7.850022 47 H 11.233637 11.093888 4.655401 12.600034 12.476176 48 H 9.695569 8.687906 4.628098 10.914053 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711855 8.834451 0.000000 24 C 7.857958 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229555 7.998858 0.000000 26 C 8.954566 3.030226 11.058679 1.403574 9.168602 27 C 7.979845 3.768087 9.669160 1.403586 7.765874 28 C 10.001083 4.411828 12.147705 2.425106 10.003213 29 C 9.135361 4.951215 10.891640 2.425923 8.729887 30 C 10.085448 5.212708 12.075197 2.799659 9.806372 31 C 11.320540 6.617610 13.334542 4.228263 10.891896 32 H 4.797421 4.233919 4.856195 5.688926 5.924342 33 H 3.247620 3.774727 6.101612 4.628437 3.889821 34 H 2.645932 4.495240 5.140690 5.978570 4.132535 35 H 6.304369 4.871091 5.720384 4.863590 6.451910 36 H 5.961844 5.803234 4.323598 6.375074 6.415181 37 H 6.875978 4.698006 5.949082 5.370856 7.496777 38 H 3.671568 5.579660 5.076560 5.535325 3.129969 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635719 8.529862 2.164046 9.964693 5.930755 41 H 5.521431 9.389662 2.146654 9.745892 5.205947 42 H 1.080770 6.920720 4.803135 8.245183 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443052 44 H 3.134987 8.478667 5.778035 8.577877 1.081206 45 H 9.134320 2.739033 11.322260 2.164496 9.572883 46 H 7.321293 4.028631 8.747733 2.148060 6.998039 47 H 10.884318 5.077075 13.148075 3.409861 10.945904 48 H 9.437151 5.892750 11.026528 3.411013 8.802633 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729724 4.906796 6.823014 6.145849 7.004496 34 H 7.021980 6.424195 8.241443 7.736903 8.559460 35 H 6.187002 4.660395 7.124841 5.840983 6.979133 36 H 7.660837 6.339979 8.715108 7.573942 8.679938 37 H 6.510589 5.574456 7.607192 6.818736 7.744320 38 H 6.873965 5.161484 7.720614 6.237205 7.446360 39 H 8.703654 6.880743 9.574876 7.945431 9.240759 40 H 11.149292 10.189569 12.374647 11.513552 12.544635 41 H 11.132859 9.363529 12.047624 10.425977 11.728990 42 H 9.277115 8.527589 10.405628 9.741103 10.619152 43 H 2.927945 4.311008 4.259808 5.312153 5.292816 44 H 9.750285 8.194521 10.476595 9.039990 10.153750 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319198 3.301865 0.000000 34 H 9.922303 2.578392 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726968 0.000000 36 H 9.954859 2.501472 4.742707 4.520644 1.775697 37 H 9.050277 2.484131 4.905698 4.855743 1.774315 38 H 8.611358 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621860 3.489770 40 H 13.894249 4.521066 6.126065 4.663046 6.454472 41 H 12.859136 5.806982 6.570257 6.160507 5.525868 42 H 11.902105 4.726165 3.641577 2.544433 6.711300 43 H 6.626893 5.172554 4.590391 5.260762 5.933797 44 H 11.144903 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942481 7.045522 6.646688 46 H 4.597876 5.562338 4.407832 5.911574 3.817255 47 H 2.673531 8.957459 7.718438 9.087712 8.140898 48 H 2.673378 8.041148 6.631971 8.262824 6.066127 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131079 4.670171 2.395803 0.000000 40 H 4.963709 6.182553 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195776 7.015666 4.496993 5.225833 4.232027 43 H 6.849300 5.675190 6.556661 8.260940 9.374994 44 H 7.091290 8.242618 3.648784 4.462433 6.722093 45 H 7.969821 6.712245 7.409266 9.222954 11.206606 46 H 5.513226 4.975139 4.239865 5.852978 9.414993 47 H 9.700042 8.515753 8.756410 10.637368 13.289673 48 H 7.821453 7.238492 6.321575 7.909403 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990825 0.000000 43 H 10.432558 7.585277 0.000000 44 H 5.411249 4.166685 9.274839 0.000000 45 H 11.589522 9.336320 2.281882 10.236923 0.000000 46 H 8.334112 7.931717 4.777184 7.398188 4.298749 47 H 13.104849 11.244271 4.716770 11.428435 2.459643 48 H 10.351438 10.132069 6.331952 8.992333 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053635364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510986472 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3218 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2621 2160. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001195 -0.000001690 -0.000001399 2 9 0.000000798 -0.000001150 0.000000978 3 9 -0.000000620 0.000000899 0.000002592 4 8 -0.000000558 0.000000723 0.000000493 5 7 0.000000334 -0.000000617 0.000002361 6 7 0.000000193 -0.000000126 -0.000001371 7 7 -0.000000120 0.000000153 0.000002558 8 7 0.000000325 -0.000000415 0.000003947 9 7 -0.000000714 0.000001189 -0.000003290 10 6 0.000000040 0.000000015 0.000000629 11 6 0.000000114 -0.000000175 -0.000000617 12 6 0.000000492 -0.000000673 0.000001149 13 6 -0.000000174 0.000000279 0.000001084 14 6 -0.000000357 0.000000527 -0.000001251 15 6 0.000000413 -0.000000623 -0.000001031 16 6 0.000000176 -0.000000357 0.000001353 17 6 -0.000000798 0.000001103 0.000001398 18 6 0.000000435 -0.000000714 -0.000001808 19 6 0.000000118 -0.000000137 0.000001800 20 6 -0.000000963 0.000001319 0.000001927 21 6 0.000000639 -0.000000838 0.000002975 22 6 0.000001111 -0.000001550 -0.000001824 23 6 -0.000000555 0.000000700 0.000002069 24 6 0.000000291 -0.000000302 -0.000002105 25 6 -0.000000332 0.000000276 0.000003645 26 6 0.000000584 -0.000000775 -0.000002726 27 6 -0.000000353 0.000000565 -0.000001855 28 6 0.000000310 -0.000000366 -0.000003104 29 6 -0.000000490 0.000000925 -0.000002056 30 6 -0.000000176 0.000000505 -0.000002790 31 6 -0.000000898 0.000000714 -0.000002852 32 1 0.000000504 -0.000000707 -0.000000556 33 1 0.000000542 -0.000000782 0.000000860 34 1 0.000000902 -0.000001323 0.000001058 35 1 -0.000000724 0.000001045 -0.000001273 36 1 -0.000000576 0.000000829 -0.000000877 37 1 -0.000000233 0.000000355 -0.000002025 38 1 -0.000000570 0.000000811 0.000001269 39 1 -0.000001108 0.000001581 0.000001290 40 1 0.000000433 -0.000000633 0.000001915 41 1 -0.000001409 0.000001973 0.000002188 42 1 0.000000997 -0.000001453 0.000002993 43 1 0.000001484 -0.000002067 -0.000002154 44 1 -0.000000526 0.000000713 0.000004094 45 1 0.000001022 -0.000001437 -0.000002938 46 1 -0.000000626 0.000000902 -0.000001384 47 1 0.000000540 -0.000000765 -0.000003456 48 1 -0.000001111 0.000001577 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000033 Search for a local minimum. Step number 223 out of a maximum of 270 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 223 DE= 2.50D-11 DEPred=-1.32D-12 R=-1.89D+01 Trust test=-1.89D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.82038305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004383 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.238666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634642 2.626963 2 9 0 -3.562394 -1.014978 1.752431 3 9 0 -6.953976 -0.905594 -1.479292 4 8 0 -0.769889 0.274394 -1.204658 5 7 0 -2.137321 1.986083 0.763322 6 7 0 1.555950 -1.069004 0.257762 7 7 0 -1.854300 2.696404 -0.350251 8 7 0 -3.725052 3.486023 0.631363 9 7 0 8.612455 0.930631 -1.744863 10 6 0 -1.497531 -0.216590 -0.102443 11 6 0 -0.873338 -1.583203 0.304555 12 6 0 -1.380391 0.793579 1.067026 13 6 0 -2.971693 -0.418618 -0.466269 14 6 0 -0.802360 -2.536728 -0.889498 15 6 0 0.488933 -1.406955 0.914053 16 6 0 -3.934270 -0.801748 0.468443 17 6 0 -3.417893 -0.209621 -1.772297 18 6 0 2.655406 -0.964882 1.078216 19 6 0 -5.274560 -0.971995 0.160049 20 6 0 -4.752588 -0.369373 -2.133822 21 6 0 -3.259306 2.458883 1.324968 22 6 0 2.411233 -1.234839 2.402459 23 6 0 -5.660638 -0.748157 -1.155004 24 6 0 3.942446 -0.572230 0.492006 25 6 0 -2.835213 3.584359 -0.383881 26 6 0 5.139121 -0.645863 1.221778 27 6 0 3.981895 -0.108018 -0.832005 28 6 0 6.341855 -0.258897 0.652613 29 6 0 5.179281 0.280110 -1.412949 30 6 0 6.366917 0.207671 -0.670654 31 6 0 7.604529 0.605959 -1.262764 32 1 0 -1.531703 -2.009331 1.068487 33 1 0 -0.329660 1.063302 1.196371 34 1 0 -1.763195 0.383648 2.000248 35 1 0 -0.133375 -2.135649 -1.652287 36 1 0 -1.793949 -2.674880 -1.328521 37 1 0 -0.424970 -3.511939 -0.571087 38 1 0 -0.984556 1.224222 -1.279177 39 1 0 -2.686348 0.080407 -2.518314 40 1 0 -5.988810 -1.266182 0.920339 41 1 0 -5.089232 -0.205183 -3.151701 42 1 0 -3.685148 2.035999 2.223796 43 1 0 3.094478 -1.210552 3.240053 44 1 0 -2.900038 4.327742 -1.166304 45 1 0 5.136996 -1.019508 2.240730 46 1 0 3.056224 -0.054284 -1.394924 47 1 0 7.263707 -0.320172 1.221966 48 1 0 5.202730 0.641015 -2.436257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686024 0.000000 4 O 4.546403 4.266724 6.301645 0.000000 5 N 4.998386 3.466344 6.049073 2.944944 0.000000 6 N 2.562184 5.332391 8.686939 3.058254 4.819689 7 N 5.870458 4.594912 6.344747 2.787847 1.350815 8 N 7.094330 4.641364 5.845264 4.734820 2.188177 9 N 9.345410 12.815749 15.676608 9.420767 11.088853 10 C 3.816033 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593856 2.915784 6.358913 2.408903 1.444730 13 C 4.998082 2.372173 4.137866 2.423515 2.826776 14 C 3.952693 4.112578 6.391466 2.828919 4.996974 15 C 1.749285 4.155692 7.834307 2.983371 4.293325 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232854 3.618451 3.615814 2.751074 3.590313 18 C 2.536819 6.254447 9.944073 4.298833 5.637161 19 C 6.553961 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558645 21 C 5.883545 3.513161 5.730110 4.167517 1.340834 22 C 1.712618 6.012910 10.143152 5.040696 5.809514 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622816 11.078320 5.079522 6.601678 25 C 7.016900 5.123136 6.190623 3.986867 2.087490 26 C 4.703081 8.725491 12.393798 6.453748 7.751382 27 C 4.966721 8.026094 10.984006 4.781690 6.661466 28 C 6.077429 9.993768 13.481186 7.369584 8.772036 29 C 6.285472 9.386894 12.191236 5.952819 7.821712 30 C 6.759672 10.293563 13.391768 7.157068 8.805743 31 C 8.184270 11.679854 14.638365 8.381180 10.045566 32 H 2.797562 2.362250 6.091836 3.311034 4.052559 33 H 3.242736 3.883171 7.410620 2.565369 2.075258 34 H 3.292190 2.292311 6.380718 3.357084 2.058581 35 H 4.400357 4.960461 6.932789 2.532554 5.180699 36 H 4.822491 3.921088 5.457012 3.124461 5.120380 37 H 3.893407 4.634326 7.088427 3.854439 5.911095 38 H 5.145724 4.566170 6.341147 0.976631 2.465989 39 H 6.426541 4.495174 4.501601 2.331553 3.834341 40 H 6.972095 2.577397 2.611474 5.841756 5.043396 41 H 8.346445 5.199761 2.600923 4.762111 5.370553 42 H 5.779758 3.089614 5.749005 4.832834 2.128672 43 H 2.449533 6.823871 11.105704 6.074031 6.612443 44 H 7.958838 6.123920 6.627230 4.579153 3.128668 45 H 4.435731 8.713085 12.650816 6.959610 8.008246 46 H 4.892906 7.391541 10.046689 3.844915 5.982812 47 H 6.781244 10.861336 14.483855 8.413126 9.690640 48 H 7.109329 9.854685 12.292001 6.109290 8.119290 6 7 8 9 10 6 N 0.000000 7 N 5.116423 0.000000 8 N 6.984041 2.255387 0.000000 9 N 7.602849 10.705880 12.821488 0.000000 10 C 3.190627 2.945205 4.382883 10.306575 0.000000 11 C 2.483552 4.439155 5.825472 10.024957 1.556565 12 C 3.570186 2.419505 3.596733 10.381835 1.549781 13 C 4.631067 3.311403 4.125356 11.732339 1.531777 14 C 3.005336 5.364982 6.865032 10.069408 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500757 4.151337 4.295962 12.857689 2.570217 17 C 5.440478 3.593330 4.419243 12.084296 2.544849 18 C 1.375787 5.981888 7.792334 6.859241 4.381869 19 C 6.831897 5.041402 4.743104 14.145595 3.860762 20 C 6.782832 4.580413 4.854498 13.433752 3.839953 21 C 6.063960 2.199276 1.324018 12.357109 3.507066 22 C 2.314894 6.420814 7.942122 7.768186 4.752872 23 C 7.360570 5.196233 4.986570 14.383583 4.326882 24 C 2.448881 6.707879 8.676368 5.391768 5.483903 25 C 6.430226 1.323550 1.353589 11.829778 4.039284 26 C 3.734633 7.908854 9.797685 4.832220 6.781075 27 C 2.827772 6.492923 8.628766 4.832618 5.528848 28 C 4.870017 8.770206 10.740926 3.509771 7.875777 29 C 4.211878 7.512595 9.682161 3.509990 6.822313 30 C 5.063325 8.595631 10.690682 2.592111 7.896354 31 C 6.457771 9.729958 11.842376 1.163507 9.212514 32 H 3.327925 4.925528 5.933023 10.929879 2.141533 33 H 2.997206 2.717276 4.209215 9.414345 2.165402 34 H 4.020345 3.298786 3.917583 11.044418 2.202765 35 H 2.764026 5.292034 7.051127 9.268236 2.818816 36 H 4.039425 5.459977 6.747371 11.021176 2.763027 37 H 3.252532 6.374581 7.829936 10.138503 3.497047 38 H 3.751698 1.945939 4.034380 9.612787 1.929711 39 H 5.198542 3.498034 4.753692 11.357116 2.708861 40 H 7.576363 5.866059 5.271770 15.004207 4.724332 41 H 7.518582 5.170311 5.458715 13.820474 4.711521 42 H 6.401206 3.227051 2.154067 12.969316 3.907840 43 H 3.358744 7.255688 8.681536 7.738354 5.766003 44 H 7.142035 2.102564 2.149592 12.017179 4.873375 45 H 4.093715 8.330631 10.071036 5.636206 7.081813 46 H 2.451908 5.724585 7.913615 5.653691 4.736405 47 H 5.836860 9.731889 11.644259 3.490803 8.861382 48 H 4.845711 7.640532 9.859495 3.491150 7.146725 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061294 0.000000 15 C 1.502776 2.891388 3.854613 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829232 4.486599 17 C 3.560169 3.635875 1.395881 3.610509 4.890131 18 C 3.665093 4.402269 5.860724 4.277703 2.217201 19 C 4.445808 4.370859 2.449835 4.852886 5.828856 20 C 4.740005 4.792661 2.440234 4.674406 6.151395 21 C 4.803389 2.523904 3.401656 5.991375 5.400264 22 C 3.912923 4.502696 6.154000 4.781116 2.437255 23 C 5.074037 5.063090 2.795241 5.183854 6.521675 24 C 4.924326 5.525276 6.981920 5.317987 3.577938 25 C 5.570152 3.465558 4.006150 6.469609 6.135780 26 C 6.153825 6.678322 8.287729 6.582860 4.722097 27 C 5.200118 5.759628 6.970124 5.365727 4.115426 28 C 7.343974 7.804648 9.381876 7.655483 5.970183 29 C 6.561704 7.031588 8.235461 6.632391 5.500953 30 C 7.521939 7.961383 9.361819 7.679723 6.298334 31 C 8.895119 9.283960 10.655545 8.982849 7.708570 32 H 1.094815 2.806991 2.638071 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187423 2.617626 34 H 2.745127 1.088800 2.861435 4.219293 3.075412 35 H 2.163787 4.186896 3.522908 1.090987 2.739410 36 H 2.169382 4.235550 2.687243 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785470 3.728876 39 H 3.744756 3.881856 2.131041 3.612735 4.906710 40 H 5.162145 5.049916 3.426957 5.638178 6.479275 41 H 5.623025 5.705321 3.426524 5.378749 7.006464 42 H 4.968740 2.862451 3.710878 6.238020 5.567074 43 H 4.949706 5.363119 7.152792 5.830719 3.498245 44 H 6.419518 4.448303 4.798241 7.183162 6.978521 45 H 6.339609 6.865945 8.569700 6.883039 4.849193 46 H 4.546128 5.144281 6.109904 4.615913 3.708379 47 H 8.285433 8.716931 10.374163 8.627447 6.868295 48 H 7.026934 7.458804 8.474956 6.967899 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385809 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438157 4.091347 6.838631 4.145987 4.710855 22 C 6.647811 7.242815 1.373360 8.010549 8.523333 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880094 7.709290 1.467750 9.231641 9.085139 25 C 4.601338 4.081850 7.278751 5.196791 4.729758 26 C 9.105945 9.076193 2.508231 10.472744 10.449038 27 C 8.052210 7.459982 2.478454 9.349469 8.834830 28 C 10.292101 10.056605 3.777494 11.648700 11.439541 29 C 9.368397 8.618607 3.758438 10.645416 9.979154 30 C 10.413017 9.855469 4.267171 11.730544 11.230193 31 C 11.752556 11.064293 5.695748 13.053170 12.426115 32 H 2.755111 3.855740 4.315419 3.988772 4.828908 33 H 4.123288 4.468838 3.610832 5.446873 5.718832 34 H 2.909495 4.161982 4.710914 4.189724 5.156942 35 H 4.552316 3.809468 4.074757 5.574085 4.968776 36 H 3.364323 2.985236 5.339779 4.150940 3.836328 37 H 4.554223 4.615821 4.323935 5.523078 5.571907 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523956 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846462 2.167060 8.857131 3.404415 1.084604 42 H 3.346062 4.591622 7.107761 3.979109 5.090587 43 H 7.566521 8.278678 2.219612 8.920994 9.547909 44 H 5.482125 4.606850 7.994542 5.956911 5.141101 45 H 9.245338 9.484010 2.740933 10.617532 10.833432 46 H 7.273090 6.486967 2.665758 8.524206 7.850019 47 H 11.233628 11.093892 4.655401 12.600027 12.476181 48 H 9.695546 8.687898 4.628098 10.914037 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852706 0.000000 23 C 4.711875 8.834450 0.000000 24 C 7.857907 2.536433 9.744887 0.000000 25 C 2.089669 7.649415 5.229565 7.998817 0.000000 26 C 8.954533 3.030227 11.058677 1.403574 9.168583 27 C 7.979756 3.768085 9.669154 1.403586 7.765786 28 C 10.001034 4.411827 12.147703 2.425105 10.003175 29 C 9.135261 4.951212 10.891635 2.425922 8.729786 30 C 10.085368 5.212706 12.075193 2.799658 9.806297 31 C 11.320450 6.617607 13.334537 4.228262 10.891809 32 H 4.797429 4.233917 4.856190 5.688927 5.924346 33 H 3.247616 3.774731 6.101613 4.628389 3.889823 34 H 2.645931 4.495233 5.140687 5.978531 4.132535 35 H 6.304381 4.871084 5.720407 4.863599 6.451920 36 H 5.961862 5.803231 4.323615 6.375083 6.415188 37 H 6.875988 4.698000 5.949090 5.370882 7.496784 38 H 3.671573 5.579678 5.076558 5.535312 3.129973 39 H 4.555902 7.206193 3.375134 7.309506 4.105562 40 H 4.635733 8.529852 2.164046 9.964681 5.930759 41 H 5.521454 9.389668 2.146654 9.745899 5.205964 42 H 1.080770 6.920705 4.803163 8.245129 3.149570 43 H 7.583066 1.081193 9.807263 2.945889 8.443063 44 H 3.134987 8.478678 5.778044 8.577839 1.081206 45 H 9.134315 2.739035 11.322259 2.164496 9.572894 46 H 7.321184 4.028628 8.747726 2.148060 6.997926 47 H 10.884281 5.077075 13.148075 3.409861 10.945881 48 H 9.437029 5.892746 11.026522 3.411012 8.802503 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717363 2.451732 2.451644 1.428604 32 H 6.810464 6.134054 8.076502 7.512414 8.386173 33 H 5.729700 4.906711 6.822976 6.145761 7.004430 34 H 7.021956 6.424130 8.241409 7.736835 8.559405 35 H 6.186997 4.660429 7.124842 5.841019 6.979152 36 H 7.660835 6.340007 8.715112 7.573971 8.679956 37 H 6.510596 5.574515 7.607210 6.818798 7.744362 38 H 6.873966 5.161440 7.720606 6.237157 7.446330 39 H 8.703662 6.880742 9.574882 7.945429 9.240761 40 H 11.149282 10.189553 12.374635 11.513536 12.544620 41 H 11.132867 9.363535 12.047633 10.425984 11.728998 42 H 9.277076 8.527501 10.405573 9.741005 10.619070 43 H 2.927946 4.311002 4.259806 5.312147 5.292811 44 H 9.750270 8.194433 10.476560 9.039888 10.153675 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319126 3.301868 0.000000 34 H 9.922243 2.578394 1.778530 0.000000 35 H 8.218473 3.061680 4.287969 4.726964 0.000000 36 H 9.954879 2.501475 4.742702 4.520646 1.775697 37 H 9.050323 2.484128 4.905693 4.855740 1.774315 38 H 8.611323 4.033207 2.565759 3.473827 3.486037 39 H 10.380499 4.308753 4.507655 4.621858 3.489782 40 H 13.894232 4.521064 6.126064 4.663043 6.454493 41 H 12.859144 5.806975 6.570260 6.160506 5.525890 42 H 11.902013 4.726178 3.641571 2.544433 6.711316 43 H 6.626887 5.172552 4.590400 5.260758 5.933788 44 H 11.144815 6.857487 4.779712 5.184144 7.047413 45 H 4.583157 6.842912 5.942484 7.045517 6.646666 46 H 4.597875 5.562344 4.407723 5.911495 3.817311 47 H 2.673530 8.957458 7.718412 9.087687 8.140892 48 H 2.673378 8.041153 6.631867 8.262743 6.066177 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982530 4.821385 0.000000 39 H 3.131069 4.670169 2.395803 0.000000 40 H 4.963733 6.182563 6.006874 4.954178 0.000000 41 H 4.503585 6.272922 4.732644 2.501318 4.303077 42 H 6.195802 7.015679 4.496999 5.225854 4.232051 43 H 6.849295 5.675181 6.556682 8.260952 9.374982 44 H 7.091295 8.242624 3.648788 4.462449 6.722096 45 H 7.969806 6.712227 7.409282 9.222962 11.206598 46 H 5.513267 4.975219 4.239797 5.852973 9.414976 47 H 9.700040 8.515760 8.756410 10.637376 13.289662 48 H 7.821494 7.238570 6.321509 7.909398 11.838695 41 42 43 44 45 41 H 0.000000 42 H 5.990853 0.000000 43 H 10.432565 7.585263 0.000000 44 H 5.411265 4.166685 9.274854 0.000000 45 H 11.589529 9.336307 2.281890 10.236937 0.000000 46 H 8.334117 7.931615 4.777178 7.398073 4.298750 47 H 13.104858 11.244227 4.716770 11.428415 2.459645 48 H 10.351444 10.131952 6.331944 8.992196 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058244572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515596319 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2806 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001363 -0.000001720 -0.000001225 2 9 0.000000959 -0.000001169 0.000001157 3 9 -0.000000636 0.000000916 0.000002561 4 8 -0.000000563 0.000000929 0.000000781 5 7 0.000000194 -0.000000131 0.000001935 6 7 -0.000000101 -0.000000423 -0.000001337 7 7 -0.000000209 0.000000308 0.000002534 8 7 -0.000000106 -0.000000659 0.000004010 9 7 -0.000000797 0.000001082 -0.000003222 10 6 -0.000000230 0.000000222 0.000000366 11 6 0.000000289 -0.000000481 -0.000000553 12 6 0.000000343 -0.000000891 0.000001077 13 6 -0.000000149 0.000000238 0.000001388 14 6 -0.000000408 0.000000758 -0.000001131 15 6 0.000000344 -0.000000428 -0.000001455 16 6 0.000000386 -0.000000211 0.000000861 17 6 -0.000000782 0.000001117 0.000001481 18 6 0.000000908 -0.000000489 -0.000001631 19 6 -0.000000137 -0.000000152 0.000001606 20 6 -0.000000871 0.000001333 0.000001922 21 6 0.000000492 -0.000000780 0.000003406 22 6 0.000000978 -0.000001515 -0.000001959 23 6 -0.000000499 0.000000601 0.000002298 24 6 0.000000047 -0.000000364 -0.000002213 25 6 0.000000599 -0.000000072 0.000003463 26 6 0.000000362 -0.000000757 -0.000002697 27 6 -0.000000357 0.000000400 -0.000001529 28 6 0.000000437 -0.000000332 -0.000003107 29 6 -0.000000734 0.000000960 -0.000002266 30 6 -0.000000425 0.000000295 -0.000002457 31 6 -0.000000208 0.000001042 -0.000003225 32 1 0.000000457 -0.000000740 -0.000000572 33 1 0.000000550 -0.000000809 0.000000794 34 1 0.000000960 -0.000001222 0.000001157 35 1 -0.000000748 0.000001005 -0.000001284 36 1 -0.000000595 0.000000808 -0.000000907 37 1 -0.000000202 0.000000297 -0.000002052 38 1 -0.000000554 0.000000723 0.000001212 39 1 -0.000001191 0.000001596 0.000001247 40 1 0.000000457 -0.000000632 0.000001907 41 1 -0.000001381 0.000001973 0.000002237 42 1 0.000000999 -0.000001549 0.000003060 43 1 0.000001445 -0.000002100 -0.000002108 44 1 -0.000000601 0.000000720 0.000004154 45 1 0.000001051 -0.000001401 -0.000002942 46 1 -0.000000650 0.000000894 -0.000001395 47 1 0.000000557 -0.000000743 -0.000003477 48 1 -0.000001044 0.000001553 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004154 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000092 Search for a local minimum. Step number 224 out of a maximum of 270 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 224 DE= -1.41D-11 DEPred=-1.24D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.12570420D-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: 0.34003 0.65997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 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0.00000 0.00000 2.10850 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 -0.00000 0.00000 -0.00000 2.09244 A78 2.08884 0.00000 -0.00000 0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 -0.00000 0.00000 -0.00000 -2.85269 D6 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D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20624 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 0.00000 -0.00000 0.00000 -0.00000 -3.05633 D49 0.07415 0.00000 -0.00000 0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 -0.00000 -0.00000 0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 -0.00000 0.00000 -0.00000 2.17548 D54 1.11581 0.00000 -0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 -0.00000 -0.00000 -0.00000 -0.98268 D56 -3.07509 0.00000 -0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 -0.00000 -0.00000 -0.00000 1.03897 D60 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3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 -0.00000 0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 -0.00002 0.00000 -0.00001 -2.96710 D90 0.17658 -0.00000 -0.00002 0.00000 -0.00001 0.17657 D91 0.18920 -0.00000 -0.00002 0.00000 -0.00002 0.18919 D92 -2.95031 -0.00000 -0.00002 0.00000 -0.00002 -2.95033 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.655437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634607 2.626969 2 9 0 -3.562399 -1.014994 1.752422 3 9 0 -6.953964 -0.905608 -1.479319 4 8 0 -0.769887 0.274420 -1.204638 5 7 0 -2.137344 1.986084 0.763344 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854318 2.696417 -0.350219 8 7 0 -3.725094 3.486002 0.631375 9 7 0 8.612473 0.930572 -1.744887 10 6 0 -1.497532 -0.216578 -0.102433 11 6 0 -0.873333 -1.583190 0.304557 12 6 0 -1.380406 0.793584 1.067045 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536707 -0.889501 15 6 0 0.488938 -1.406939 0.914055 16 6 0 -3.934270 -0.801756 0.468434 17 6 0 -3.417885 -0.209606 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160031 20 6 0 -4.752577 -0.369365 -2.133832 21 6 0 -3.259343 2.458864 1.324979 22 6 0 2.411235 -1.234810 2.402462 23 6 0 -5.660629 -0.748165 -1.155022 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835242 3.584359 -0.383856 26 6 0 5.139125 -0.645841 1.221782 27 6 0 3.981908 -0.108055 -0.832020 28 6 0 6.341862 -0.258889 0.652612 29 6 0 5.179297 0.280059 -1.412970 30 6 0 6.366930 0.207642 -0.670668 31 6 0 7.604544 0.605914 -1.262784 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329678 1.063315 1.196396 34 1 0 -1.763211 0.383645 2.000263 35 1 0 -0.133373 -2.135619 -1.652291 36 1 0 -1.793942 -2.674864 -1.328522 37 1 0 -0.424953 -3.511918 -0.571098 38 1 0 -0.984559 1.224247 -1.279152 39 1 0 -2.686339 0.080434 -2.518309 40 1 0 -5.988809 -1.266210 0.920314 41 1 0 -5.089216 -0.205169 -3.151711 42 1 0 -3.685191 2.035966 2.223798 43 1 0 3.094480 -1.210517 3.240057 44 1 0 -2.900067 4.327748 -1.166273 45 1 0 5.136997 -1.019456 2.240745 46 1 0 3.056240 -0.054336 -1.394945 47 1 0 7.263712 -0.320147 1.221971 48 1 0 5.202750 0.640936 -2.436288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546387 4.266723 6.301645 0.000000 5 N 4.998370 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819711 7 N 5.870438 4.594913 6.344750 2.787847 1.350815 8 N 7.094316 4.641356 5.845244 4.734813 2.188177 9 N 9.345412 12.815768 15.676609 9.420779 11.088908 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593841 2.915783 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112570 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513153 5.730095 4.167512 1.340834 22 C 1.712618 6.012918 10.143153 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079523 6.601707 25 C 7.016882 5.123133 6.190615 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751399 27 C 4.966722 8.026111 10.984007 4.781703 6.661520 28 C 6.077430 9.993781 13.481186 7.369584 8.772063 29 C 6.285473 9.386913 12.191236 5.952833 7.821771 30 C 6.759673 10.293580 13.391769 7.157076 8.805789 31 C 8.184272 11.679873 14.638366 8.381190 10.045618 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960453 6.932771 2.532555 5.180698 36 H 4.822497 3.921075 5.456999 3.124470 5.120378 37 H 3.893423 4.634322 7.088420 3.854440 5.911095 38 H 5.145706 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089601 5.748984 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074017 6.612439 44 H 7.958819 6.123917 6.627224 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959601 8.008247 46 H 4.892907 7.391561 10.046690 3.844937 5.982879 47 H 6.781244 10.861347 14.483855 8.413123 9.690659 48 H 7.109330 9.854707 12.292001 6.109311 8.119362 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602849 10.705934 12.821560 0.000000 10 C 3.190636 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825466 10.024956 1.556565 12 C 3.570207 2.419505 3.596732 10.381877 1.549781 13 C 4.631071 3.311404 4.125342 11.732349 1.531776 14 C 3.005328 5.364983 6.865021 10.069391 2.546714 15 C 1.297479 4.891499 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295949 12.857702 2.570216 17 C 5.440478 3.593330 4.419224 12.084299 2.544849 18 C 1.375787 5.981898 7.792353 6.859242 4.381874 19 C 6.831901 5.041405 4.743088 14.145605 3.860762 20 C 6.782831 4.580415 4.854477 13.433751 3.839953 21 C 6.063982 2.199277 1.324018 12.357175 3.507060 22 C 2.314894 6.420806 7.942125 7.768188 4.752869 23 C 7.360571 5.196236 4.986550 14.383586 4.326882 24 C 2.448881 6.707902 8.676402 5.391769 5.483912 25 C 6.430244 1.323550 1.353589 11.829842 4.039280 26 C 3.734635 7.908864 9.797708 4.832220 6.781079 27 C 2.827770 6.492976 8.628827 4.832618 5.528865 28 C 4.870018 8.770226 10.740961 3.509771 7.875785 29 C 4.211876 7.512654 9.682231 3.509991 6.822332 30 C 5.063325 8.595674 10.690739 2.592111 7.896368 31 C 6.457771 9.730007 11.842442 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997233 2.717273 4.209217 9.414395 2.165401 34 H 4.020367 3.298785 3.917583 11.044460 2.202766 35 H 2.764022 5.292034 7.051115 9.268221 2.818814 36 H 4.039420 5.459980 6.747356 11.021161 2.763028 37 H 3.252517 6.374582 7.829927 10.138470 3.497047 38 H 3.751706 1.945940 4.034375 9.612813 1.929712 39 H 5.198541 3.498034 4.753674 11.357115 2.708862 40 H 7.576368 5.866062 5.271756 15.004219 4.724331 41 H 7.518579 5.170312 5.458692 13.820469 4.711520 42 H 6.401228 3.227051 2.154068 12.969383 3.907832 43 H 3.358744 7.255675 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017245 4.873372 45 H 4.093718 8.330624 10.071041 5.636205 7.081813 46 H 2.451904 5.724655 7.913688 5.653692 4.736429 47 H 5.836861 9.731901 11.644287 3.490803 8.861386 48 H 4.845708 7.640608 9.859581 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521675 24 C 4.924325 5.525302 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153827 6.678337 8.287731 6.582859 4.722098 27 C 5.200116 5.759672 6.970134 5.365706 4.115425 28 C 7.343974 7.804671 9.381880 7.655479 5.970184 29 C 6.561702 7.031635 8.235472 6.632369 5.500952 30 C 7.521938 7.961419 9.361828 7.679709 6.298334 31 C 8.895119 9.284000 10.655554 8.982833 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339613 6.865947 8.569700 6.883048 4.849196 46 H 4.546125 5.144336 6.109918 4.615882 3.708377 47 H 8.285435 8.716948 10.374166 8.627446 6.868296 48 H 7.026931 7.458860 8.474969 6.967870 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091332 6.838652 4.145974 4.710839 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601333 4.081840 7.278764 5.196785 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449035 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056604 3.777494 11.648707 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979154 30 C 10.413028 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064294 5.695749 13.053179 12.426114 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610852 5.446873 5.718830 34 H 2.909497 4.161984 4.710932 4.189727 5.156944 35 H 4.552305 3.809455 4.074757 5.574071 4.968760 36 H 3.364311 2.985234 5.339777 4.150925 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591605 7.107785 3.979089 5.090567 43 H 7.566525 8.278673 2.219612 8.920999 9.547906 44 H 5.482121 4.606841 7.994553 5.956906 5.141092 45 H 9.245342 9.484006 2.740934 10.617536 10.833430 46 H 7.273104 6.486972 2.665758 8.524216 7.850020 47 H 11.233635 11.093889 4.655401 12.600032 12.476178 48 H 9.695561 8.687903 4.628097 10.914048 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834451 0.000000 24 C 7.857942 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998845 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168598 27 C 7.979814 3.768086 9.669158 1.403586 7.765843 28 C 10.001069 4.411828 12.147705 2.425106 10.003202 29 C 9.135327 4.951214 10.891638 2.425923 8.729852 30 C 10.085422 5.212708 12.075195 2.799659 9.806347 31 C 11.320511 6.617609 13.334540 4.228263 10.891867 32 H 4.797423 4.233919 4.856193 5.688927 5.924343 33 H 3.247619 3.774729 6.101612 4.628421 3.889822 34 H 2.645932 4.495237 5.140690 5.978557 4.132535 35 H 6.304372 4.871089 5.720391 4.863593 6.451913 36 H 5.961848 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698005 5.949084 5.370865 7.496779 38 H 3.671569 5.579665 5.076559 5.535320 3.129970 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635721 8.529859 2.164046 9.964689 5.930755 41 H 5.521437 9.389663 2.146654 9.745894 5.205953 42 H 1.080770 6.920716 4.803142 8.245166 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443055 44 H 3.134987 8.478671 5.778038 8.577864 1.081206 45 H 9.134323 2.739034 11.322260 2.164496 9.572890 46 H 7.321254 4.028629 8.747730 2.148060 6.997997 47 H 10.884309 5.077075 13.148075 3.409861 10.945899 48 H 9.437108 5.892748 11.026525 3.411013 8.802587 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386172 33 H 5.729718 4.906766 6.823003 6.145818 7.004474 34 H 7.021973 6.424172 8.241433 7.736879 8.559441 35 H 6.187000 4.660408 7.124841 5.840996 6.979140 36 H 7.660835 6.339990 8.715109 7.573953 8.679944 37 H 6.510590 5.574477 7.607197 6.818758 7.744334 38 H 6.873966 5.161468 7.720612 6.237188 7.446350 39 H 8.703657 6.880743 9.574878 7.945430 9.240759 40 H 11.149289 10.189563 12.374643 11.513546 12.544630 41 H 11.132861 9.363530 12.047626 10.425979 11.728993 42 H 9.277105 8.527559 10.405612 9.741070 10.619126 43 H 2.927946 4.311005 4.259808 5.312150 5.292814 44 H 9.750282 8.194490 10.476585 9.039954 10.153725 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319174 3.301867 0.000000 34 H 9.922283 2.578393 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726966 0.000000 36 H 9.954866 2.501473 4.742705 4.520645 1.775697 37 H 9.050292 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621860 3.489773 40 H 13.894243 4.521066 6.126064 4.663045 6.454479 41 H 12.859138 5.806979 6.570258 6.160508 5.525874 42 H 11.902076 4.726168 3.641576 2.544433 6.711304 43 H 6.626890 5.172553 4.590394 5.260760 5.933794 44 H 11.144874 6.857484 4.779710 5.184143 7.047406 45 H 4.583157 6.842915 5.942485 7.045522 6.646679 46 H 4.597876 5.562341 4.407792 5.911546 3.817276 47 H 2.673530 8.957459 7.718432 9.087705 8.140895 48 H 2.673378 8.041150 6.631934 8.262795 6.066145 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670170 2.395803 0.000000 40 H 4.963717 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496995 5.225839 4.232031 43 H 6.849298 5.675188 6.556667 8.260944 9.374990 44 H 7.091291 8.242620 3.648785 4.462438 6.722093 45 H 7.969815 6.712236 7.409273 9.222957 11.206604 46 H 5.513242 4.975169 4.239840 5.852976 9.414987 47 H 9.700041 8.515754 8.756411 10.637371 13.289670 48 H 7.821468 7.238520 6.321551 7.909400 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411254 4.166685 9.274843 0.000000 45 H 11.589524 9.336321 2.281886 10.236931 0.000000 46 H 8.334113 7.931681 4.777181 7.398145 4.298749 47 H 13.104852 11.244260 4.716770 11.428431 2.459644 48 H 10.351439 10.132028 6.331949 8.992284 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055982703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513333930 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2817 2525. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001176 -0.000001720 -0.000001304 2 9 0.000000831 -0.000001153 0.000000994 3 9 -0.000000575 0.000000908 0.000002606 4 8 -0.000000526 0.000000750 0.000000566 5 7 0.000000433 -0.000000599 0.000002283 6 7 0.000000176 -0.000000169 -0.000001272 7 7 -0.000000148 0.000000215 0.000002478 8 7 0.000000380 -0.000000474 0.000003876 9 7 -0.000000823 0.000001144 -0.000003234 10 6 0.000000038 0.000000072 0.000000520 11 6 0.000000184 -0.000000238 -0.000000571 12 6 0.000000465 -0.000000748 0.000001131 13 6 -0.000000104 0.000000289 0.000001164 14 6 -0.000000371 0.000000570 -0.000001229 15 6 0.000000473 -0.000000571 -0.000001178 16 6 0.000000162 -0.000000371 0.000001402 17 6 -0.000000893 0.000001110 0.000001274 18 6 0.000000507 -0.000000669 -0.000001849 19 6 0.000000033 -0.000000135 0.000001717 20 6 -0.000000964 0.000001313 0.000001978 21 6 0.000000447 -0.000000706 0.000003051 22 6 0.000001142 -0.000001517 -0.000001944 23 6 -0.000000542 0.000000695 0.000002060 24 6 0.000000207 -0.000000323 -0.000002097 25 6 -0.000000280 0.000000222 0.000003723 26 6 0.000000425 -0.000000786 -0.000002741 27 6 -0.000000407 0.000000491 -0.000001700 28 6 0.000000293 -0.000000481 -0.000002784 29 6 -0.000000860 0.000000938 -0.000002246 30 6 -0.000000399 0.000000411 -0.000002629 31 6 -0.000000185 0.000000955 -0.000003195 32 1 0.000000469 -0.000000714 -0.000000559 33 1 0.000000564 -0.000000782 0.000000848 34 1 0.000000897 -0.000001312 0.000001099 35 1 -0.000000722 0.000001045 -0.000001282 36 1 -0.000000596 0.000000825 -0.000000886 37 1 -0.000000227 0.000000343 -0.000002026 38 1 -0.000000590 0.000000798 0.000001266 39 1 -0.000001104 0.000001582 0.000001288 40 1 0.000000441 -0.000000630 0.000001921 41 1 -0.000001391 0.000001971 0.000002211 42 1 0.000001013 -0.000001492 0.000003032 43 1 0.000001465 -0.000002081 -0.000002133 44 1 -0.000000525 0.000000686 0.000004121 45 1 0.000001048 -0.000001424 -0.000002968 46 1 -0.000000590 0.000000910 -0.000001381 47 1 0.000000610 -0.000000758 -0.000003464 48 1 -0.000001058 0.000001607 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 270 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 225 DE= 4.41D-11 DEPred=-2.66D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.17431905D-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: 0.67759 0.32241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 0.00000 1.90670 A27 2.14242 -0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 0.00000 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D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.861529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634617 2.626967 2 9 0 -3.562397 -1.014987 1.752426 3 9 0 -6.953968 -0.905605 -1.479310 4 8 0 -0.769887 0.274413 -1.204644 5 7 0 -2.137337 1.986084 0.763337 6 7 0 1.555955 -1.069001 0.257763 7 7 0 -1.854313 2.696414 -0.350229 8 7 0 -3.725083 3.486007 0.631369 9 7 0 8.612469 0.930590 -1.744879 10 6 0 -1.497532 -0.216581 -0.102436 11 6 0 -0.873335 -1.583194 0.304557 12 6 0 -1.380401 0.793583 1.067039 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802354 -2.536713 -0.889500 15 6 0 0.488936 -1.406943 0.914054 16 6 0 -3.934269 -0.801753 0.468437 17 6 0 -3.417887 -0.209611 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274558 -0.972006 0.160038 20 6 0 -4.752580 -0.369369 -2.133828 21 6 0 -3.259333 2.458869 1.324975 22 6 0 2.411234 -1.234818 2.402462 23 6 0 -5.660632 -0.748163 -1.155016 24 6 0 3.942451 -0.572230 0.492004 25 6 0 -2.835234 3.584358 -0.383865 26 6 0 5.139124 -0.645851 1.221780 27 6 0 3.981904 -0.108040 -0.832014 28 6 0 6.341860 -0.258895 0.652611 29 6 0 5.179292 0.280078 -1.412962 30 6 0 6.366926 0.207651 -0.670664 31 6 0 7.604540 0.605928 -1.262778 32 1 0 -1.531698 -2.009327 1.068487 33 1 0 -0.329672 1.063312 1.196387 34 1 0 -1.763205 0.383647 2.000259 35 1 0 -0.133374 -2.135628 -1.652290 36 1 0 -1.793944 -2.674868 -1.328521 37 1 0 -0.424959 -3.511924 -0.571095 38 1 0 -0.984558 1.224240 -1.279160 39 1 0 -2.686342 0.080425 -2.518311 40 1 0 -5.988809 -1.266200 0.920323 41 1 0 -5.089221 -0.205175 -3.151708 42 1 0 -3.685179 2.035975 2.223796 43 1 0 3.094479 -1.210526 3.240056 44 1 0 -2.900060 4.327745 -1.166284 45 1 0 5.136997 -1.019479 2.240738 46 1 0 3.056235 -0.054314 -1.394936 47 1 0 7.263711 -0.320161 1.221968 48 1 0 5.202743 0.640967 -2.436276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998375 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819704 7 N 5.870443 4.594911 6.344749 2.787847 1.350815 8 N 7.094320 4.641356 5.845247 4.734814 2.188177 9 N 9.345412 12.815763 15.676610 9.420776 11.088892 10 C 3.816026 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373022 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637173 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883536 3.513153 5.730098 4.167513 1.340834 22 C 1.712618 6.012915 10.143152 5.040687 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622824 11.078320 5.079523 6.601698 25 C 7.016887 5.123132 6.190616 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026105 10.984006 4.781699 6.661502 28 C 6.077430 9.993777 13.481186 7.369584 8.772057 29 C 6.285473 9.386906 12.191236 5.952828 7.821751 30 C 6.759673 10.293574 13.391769 7.157073 8.805775 31 C 8.184272 11.679867 14.638366 8.381188 10.045603 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932776 2.532555 5.180698 36 H 4.822495 3.921080 5.457002 3.124467 5.120378 37 H 3.893419 4.634324 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341148 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779751 3.089601 5.748988 4.832828 2.128672 43 H 2.449533 6.823876 11.105705 6.074021 6.612439 44 H 7.958824 6.123916 6.627224 4.579149 3.128667 45 H 4.435731 8.713090 12.650817 6.959605 8.008250 46 H 4.892906 7.391554 10.046689 3.844929 5.982855 47 H 6.781244 10.861344 14.483855 8.413125 9.690656 48 H 7.109330 9.854699 12.292001 6.109304 8.119337 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705919 12.821540 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631070 3.311404 4.125344 11.732347 1.531776 14 C 3.005331 5.364983 6.865022 10.069397 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295950 12.857699 2.570216 17 C 5.440478 3.593331 4.419228 12.084299 2.544849 18 C 1.375787 5.981895 7.792348 6.859242 4.381872 19 C 6.831900 5.041403 4.743090 14.145603 3.860762 20 C 6.782831 4.580415 4.854481 13.433752 3.839953 21 C 6.063975 2.199277 1.324018 12.357156 3.507061 22 C 2.314894 6.420808 7.942124 7.768187 4.752869 23 C 7.360571 5.196235 4.986553 14.383586 4.326882 24 C 2.448881 6.707895 8.676392 5.391770 5.483909 25 C 6.430239 1.323550 1.353589 11.829824 4.039281 26 C 3.734634 7.908862 9.797704 4.832220 6.781078 27 C 2.827771 6.492958 8.628807 4.832619 5.528859 28 C 4.870018 8.770222 10.740954 3.509772 7.875783 29 C 4.211877 7.512634 9.682208 3.509991 6.822325 30 C 5.063325 8.595661 10.690723 2.592111 7.896364 31 C 6.457771 9.729993 11.842423 1.163507 9.212525 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997225 2.717273 4.209217 9.414380 2.165401 34 H 4.020360 3.298785 3.917584 11.044447 2.202766 35 H 2.764023 5.292034 7.051117 9.268227 2.818815 36 H 4.039422 5.459979 6.747358 11.021167 2.763028 37 H 3.252522 6.374582 7.829928 10.138481 3.497047 38 H 3.751704 1.945939 4.034375 9.612806 1.929712 39 H 5.198542 3.498035 4.753678 11.357117 2.708862 40 H 7.576366 5.866061 5.271756 15.004216 4.724331 41 H 7.518580 5.170313 5.458697 13.820471 4.711520 42 H 6.401222 3.227051 2.154068 12.969364 3.907834 43 H 3.358744 7.255678 8.681537 7.738357 5.765999 44 H 7.142047 2.102564 2.149592 12.017227 4.873372 45 H 4.093716 8.330629 10.071044 5.636206 7.081814 46 H 2.451906 5.724630 7.913662 5.653692 4.736420 47 H 5.836861 9.731901 11.644283 3.490803 8.861386 48 H 4.845709 7.640582 9.859552 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525294 6.981924 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678333 8.287731 6.582859 4.722097 27 C 5.200117 5.759657 6.970130 5.365714 4.115425 28 C 7.343974 7.804665 9.381879 7.655480 5.970183 29 C 6.561703 7.031619 8.235468 6.632377 5.500953 30 C 7.521939 7.961408 9.361825 7.679714 6.298334 31 C 8.895120 9.283988 10.655552 8.982839 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745129 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638171 6.479277 41 H 5.623024 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710865 6.238009 5.567077 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865949 8.569700 6.883044 4.849195 46 H 4.546127 5.144316 6.109913 4.615894 3.708377 47 H 8.285434 8.716944 10.374166 8.627446 6.868295 48 H 7.026933 7.458840 8.474965 6.967881 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091335 6.838646 4.145975 4.710842 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081842 7.278760 5.196785 4.729750 26 C 9.105949 9.076192 2.508231 10.472748 10.449036 27 C 8.052218 7.459984 2.478453 9.349475 8.834830 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368405 8.618608 3.758438 10.645422 9.979154 30 C 10.413025 9.855470 4.267171 11.730550 11.230192 31 C 11.752565 11.064295 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610846 5.446873 5.718830 34 H 2.909497 4.161984 4.710926 4.189726 5.156944 35 H 4.552308 3.809458 4.074758 5.574075 4.968764 36 H 3.364315 2.985234 5.339778 4.150930 3.836323 37 H 4.554220 4.615819 4.323930 5.523074 5.571903 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846462 2.167060 8.857128 3.404414 1.084604 42 H 3.346047 4.591608 7.107778 3.979092 5.090571 43 H 7.566523 8.278674 2.219612 8.920997 9.547906 44 H 5.482121 4.606842 7.994550 5.956906 5.141094 45 H 9.245342 9.484008 2.740933 10.617535 10.833430 46 H 7.273099 6.486970 2.665758 8.524213 7.850019 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695556 8.687901 4.628097 10.914044 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857932 2.536433 9.744888 0.000000 25 C 2.089669 7.649412 5.229558 7.998837 0.000000 26 C 8.954553 3.030227 11.058678 1.403573 9.168596 27 C 7.979795 3.768085 9.669156 1.403586 7.765823 28 C 10.001061 4.411828 12.147704 2.425106 10.003197 29 C 9.135306 4.951213 10.891637 2.425923 8.729830 30 C 10.085406 5.212707 12.075195 2.799659 9.806333 31 C 11.320494 6.617609 13.334540 4.228263 10.891851 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774729 6.101612 4.628411 3.889822 34 H 2.645932 4.495235 5.140690 5.978549 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961851 5.803233 4.323606 6.375079 6.415183 37 H 6.875982 4.698004 5.949085 5.370870 7.496779 38 H 3.671570 5.579669 5.076559 5.535318 3.129970 39 H 4.555893 7.206188 3.375134 7.309504 4.105554 40 H 4.635722 8.529856 2.164046 9.964686 5.930754 41 H 5.521441 9.389664 2.146654 9.745895 5.205955 42 H 1.080770 6.920712 4.803146 8.245155 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778038 8.577857 1.081206 45 H 9.134324 2.739034 11.322259 2.164496 9.572896 46 H 7.321229 4.028628 8.747728 2.148060 6.997971 47 H 10.884304 5.077075 13.148075 3.409861 10.945898 48 H 9.437081 5.892747 11.026524 3.411013 8.802558 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729714 4.906747 6.822996 6.145799 7.004461 34 H 7.021968 6.424157 8.241425 7.736864 8.559429 35 H 6.186998 4.660416 7.124841 5.841005 6.979144 36 H 7.660835 6.339996 8.715110 7.573960 8.679948 37 H 6.510591 5.574490 7.607200 6.818772 7.744343 38 H 6.873967 5.161458 7.720611 6.237178 7.446344 39 H 8.703658 6.880742 9.574880 7.945429 9.240760 40 H 11.149287 10.189560 12.374641 11.513543 12.544627 41 H 11.132863 9.363531 12.047628 10.425980 11.728995 42 H 9.277099 8.527540 10.405603 9.741048 10.619110 43 H 2.927947 4.311004 4.259807 5.312149 5.292813 44 H 9.750281 8.194471 10.476580 9.039932 10.153711 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301868 0.000000 34 H 9.922271 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855742 1.774315 38 H 8.611340 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308756 4.507653 4.621861 3.489775 40 H 13.894240 4.521065 6.126064 4.663045 6.454483 41 H 12.859141 5.806977 6.570258 6.160508 5.525877 42 H 11.902058 4.726170 3.641575 2.544434 6.711306 43 H 6.626890 5.172553 4.590396 5.260758 5.933793 44 H 11.144857 6.857484 4.779711 5.184143 7.047407 45 H 4.583158 6.842914 5.942488 7.045522 6.646674 46 H 4.597876 5.562342 4.407767 5.911527 3.817290 47 H 2.673531 8.957458 7.718428 9.087700 8.140894 48 H 2.673378 8.041152 6.631911 8.262777 6.066157 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963722 6.182559 6.006874 4.954179 0.000000 41 H 4.503581 6.272918 4.732645 2.501317 4.303076 42 H 6.195786 7.015671 4.496995 5.225842 4.232034 43 H 6.849298 5.675187 6.556671 8.260946 9.374987 44 H 7.091291 8.242620 3.648785 4.462441 6.722091 45 H 7.969811 6.712231 7.409277 9.222959 11.206602 46 H 5.513253 4.975187 4.239824 5.852974 9.414983 47 H 9.700040 8.515754 8.756413 10.637373 13.289668 48 H 7.821478 7.238538 6.321536 7.909400 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411257 4.166685 9.274846 0.000000 45 H 11.589526 9.336320 2.281889 10.236937 0.000000 46 H 8.334114 7.931657 4.777179 7.398119 4.298749 47 H 13.104854 11.244254 4.716771 11.428431 2.459644 48 H 10.351441 10.132003 6.331947 8.992254 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057571741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514922997 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3335 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2282 1043. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001256 -0.000001681 -0.000001355 2 9 0.000000815 -0.000001156 0.000000981 3 9 -0.000000707 0.000000890 0.000002560 4 8 -0.000000534 0.000000798 0.000000610 5 7 0.000000312 -0.000000413 0.000002212 6 7 0.000000060 -0.000000200 -0.000001390 7 7 -0.000000225 0.000000175 0.000002661 8 7 0.000000158 -0.000000458 0.000003977 9 7 -0.000000812 0.000001137 -0.000003240 10 6 -0.000000145 0.000000061 0.000000535 11 6 0.000000153 -0.000000256 -0.000000585 12 6 0.000000463 -0.000000714 0.000001157 13 6 -0.000000264 0.000000240 0.000001130 14 6 -0.000000390 0.000000575 -0.000001217 15 6 0.000000400 -0.000000596 -0.000001135 16 6 0.000000307 -0.000000293 0.000001126 17 6 -0.000000703 0.000001095 0.000001559 18 6 0.000000563 -0.000000675 -0.000001726 19 6 0.000000106 -0.000000152 0.000001811 20 6 -0.000000921 0.000001341 0.000001898 21 6 0.000000656 -0.000000954 0.000003123 22 6 0.000001064 -0.000001551 -0.000001830 23 6 -0.000000499 0.000000672 0.000002161 24 6 0.000000214 -0.000000309 -0.000002142 25 6 0.000000006 0.000000191 0.000003515 26 6 0.000000581 -0.000000759 -0.000002700 27 6 -0.000000331 0.000000536 -0.000001830 28 6 0.000000341 -0.000000367 -0.000003066 29 6 -0.000000588 0.000000923 -0.000002129 30 6 -0.000000351 0.000000414 -0.000002661 31 6 -0.000000536 0.000000851 -0.000003028 32 1 0.000000518 -0.000000705 -0.000000583 33 1 0.000000537 -0.000000786 0.000000854 34 1 0.000000928 -0.000001281 0.000001067 35 1 -0.000000724 0.000001035 -0.000001288 36 1 -0.000000560 0.000000826 -0.000000874 37 1 -0.000000223 0.000000344 -0.000002038 38 1 -0.000000565 0.000000783 0.000001226 39 1 -0.000001152 0.000001586 0.000001284 40 1 0.000000427 -0.000000640 0.000001913 41 1 -0.000001418 0.000001980 0.000002177 42 1 0.000001008 -0.000001457 0.000002980 43 1 0.000001468 -0.000002076 -0.000002139 44 1 -0.000000559 0.000000735 0.000004110 45 1 0.000001030 -0.000001413 -0.000002928 46 1 -0.000000631 0.000000892 -0.000001393 47 1 0.000000551 -0.000000750 -0.000003458 48 1 -0.000001083 0.000001562 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004110 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000025 Search for a local minimum. Step number 226 out of a maximum of 270 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 226 DE= -2.23D-11 DEPred=-4.86D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.31938773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 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0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87955 D64 -1.25060 -0.00000 0.00000 -0.00002 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0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D92 -2.95032 -0.00000 0.00000 -0.00002 -0.00002 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.078498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634586 2.626972 2 9 0 -3.562402 -1.015004 1.752417 3 9 0 -6.953957 -0.905617 -1.479335 4 8 0 -0.769885 0.274437 -1.204626 5 7 0 -2.137357 1.986085 0.763358 6 7 0 1.555960 -1.068996 0.257762 7 7 0 -1.854329 2.696426 -0.350200 8 7 0 -3.725120 3.485989 0.631383 9 7 0 8.612485 0.930536 -1.744901 10 6 0 -1.497533 -0.216569 -0.102426 11 6 0 -0.873331 -1.583182 0.304558 12 6 0 -1.380416 0.793587 1.067056 13 6 0 -2.971690 -0.418607 -0.466269 14 6 0 -0.802347 -2.536694 -0.889504 15 6 0 0.488940 -1.406929 0.914056 16 6 0 -3.934270 -0.801761 0.468428 17 6 0 -3.417880 -0.209597 -1.772299 18 6 0 2.655415 -0.964861 1.078217 19 6 0 -5.274555 -0.972021 0.160021 20 6 0 -4.752569 -0.369360 -2.133837 21 6 0 -3.259365 2.458852 1.324987 22 6 0 2.411237 -1.234792 2.402464 23 6 0 -5.660624 -0.748170 -1.155033 24 6 0 3.942458 -0.572231 0.492001 25 6 0 -2.835260 3.584358 -0.383840 26 6 0 5.139128 -0.645826 1.221785 27 6 0 3.981917 -0.108078 -0.832030 28 6 0 6.341866 -0.258883 0.652612 29 6 0 5.179307 0.280027 -1.412983 30 6 0 6.366938 0.207624 -0.670677 31 6 0 7.604554 0.605887 -1.262796 32 1 0 -1.531691 -2.009322 1.068487 33 1 0 -0.329689 1.063322 1.196411 34 1 0 -1.763220 0.383643 2.000272 35 1 0 -0.133371 -2.135601 -1.652293 36 1 0 -1.793937 -2.674853 -1.328524 37 1 0 -0.424943 -3.511904 -0.571106 38 1 0 -0.984561 1.224263 -1.279137 39 1 0 -2.686333 0.080451 -2.518305 40 1 0 -5.988808 -1.266227 0.920300 41 1 0 -5.089206 -0.205160 -3.151717 42 1 0 -3.685217 2.035945 2.223800 43 1 0 3.094480 -1.210495 3.240060 44 1 0 -2.900086 4.327751 -1.166254 45 1 0 5.136997 -1.019422 2.240755 46 1 0 3.056251 -0.054370 -1.394959 47 1 0 7.263714 -0.320130 1.221975 48 1 0 5.202763 0.640886 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546378 4.266722 6.301646 0.000000 5 N 4.998360 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819724 7 N 5.870425 4.594912 6.344751 2.787847 1.350815 8 N 7.094307 4.641350 5.845231 4.734808 2.188177 9 N 9.345413 12.815780 15.676610 9.420787 11.088943 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593831 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112565 6.391449 2.828924 4.996973 15 C 1.749286 4.155699 7.834306 2.983361 4.293331 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254463 9.944074 4.298827 5.637188 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558640 21 C 5.883525 3.513147 5.730086 4.167508 1.340835 22 C 1.712617 6.012922 10.143154 5.040675 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622836 11.078320 5.079524 6.601725 25 C 7.016870 5.123130 6.190610 3.986859 2.087489 26 C 4.703081 8.725508 12.393798 6.453742 7.751409 27 C 4.966722 8.026122 10.984007 4.781712 6.661554 28 C 6.077430 9.993789 13.481186 7.369584 8.772079 29 C 6.285474 9.386924 12.191237 5.952842 7.821807 30 C 6.759674 10.293590 13.391769 7.157081 8.805817 31 C 8.184273 11.679884 14.638366 8.381197 10.045650 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242703 3.883171 7.410619 2.565363 2.075257 34 H 3.292171 2.292314 6.380722 3.357084 2.058581 35 H 4.400372 4.960448 6.932760 2.532555 5.180697 36 H 4.822501 3.921067 5.456991 3.124475 5.120376 37 H 3.893433 4.634320 7.088415 3.854441 5.911095 38 H 5.145695 4.566169 6.341148 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331557 3.834336 40 H 6.972103 2.577397 2.611475 5.841756 5.043395 41 H 8.346440 5.199761 2.600923 4.762112 5.370548 42 H 5.779743 3.089592 5.748971 4.832823 2.128672 43 H 2.449532 6.823883 11.105707 6.074008 6.612435 44 H 7.958806 6.123915 6.627219 4.579146 3.128667 45 H 4.435732 8.713096 12.650818 6.959596 8.008246 46 H 4.892907 7.391573 10.046691 3.844952 5.982922 47 H 6.781245 10.861354 14.483854 8.413122 9.690671 48 H 7.109331 9.854720 12.292002 6.109325 8.119408 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984074 2.255388 0.000000 9 N 7.602850 10.705968 12.821605 0.000000 10 C 3.190641 2.945205 4.382871 10.306602 0.000000 11 C 2.483552 4.439156 5.825463 10.024957 1.556566 12 C 3.570220 2.419505 3.596731 10.381903 1.549781 13 C 4.631073 3.311404 4.125333 11.732356 1.531776 14 C 3.005324 5.364984 6.865013 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861477 2.529085 16 C 5.500765 4.151339 4.295940 12.857711 2.570215 17 C 5.440478 3.593330 4.419212 12.084301 2.544848 18 C 1.375787 5.981905 7.792365 6.859242 4.381876 19 C 6.831903 5.041406 4.743078 14.145611 3.860761 20 C 6.782830 4.580415 4.854463 13.433751 3.839953 21 C 6.063995 2.199277 1.324018 12.357216 3.507056 22 C 2.314894 6.420800 7.942126 7.768189 4.752866 23 C 7.360571 5.196237 4.986538 14.383589 4.326882 24 C 2.448881 6.707917 8.676424 5.391770 5.483917 25 C 6.430255 1.323549 1.353590 11.829883 4.039277 26 C 3.734635 7.908870 9.797722 4.832220 6.781081 27 C 2.827769 6.493009 8.628865 4.832619 5.528876 28 C 4.870019 8.770239 10.740983 3.509771 7.875789 29 C 4.211875 7.512691 9.682275 3.509992 6.822343 30 C 5.063325 8.595700 10.690775 2.592111 7.896376 31 C 6.457771 9.730038 11.842483 1.163507 9.212539 32 H 3.327924 4.925528 5.933012 10.929878 2.141534 33 H 2.997251 2.717270 4.209219 9.414426 2.165401 34 H 4.020380 3.298785 3.917584 11.044485 2.202767 35 H 2.764019 5.292034 7.051107 9.268213 2.818813 36 H 4.039417 5.459982 6.747346 11.021153 2.763029 37 H 3.252507 6.374583 7.829920 10.138451 3.497048 38 H 3.751712 1.945940 4.034371 9.612830 1.929712 39 H 5.198541 3.498033 4.753662 11.357116 2.708863 40 H 7.576370 5.866063 5.271746 15.004226 4.724330 41 H 7.518577 5.170313 5.458678 13.820466 4.711520 42 H 6.401242 3.227051 2.154068 12.969425 3.907827 43 H 3.358744 7.255667 8.681538 7.738361 5.765994 44 H 7.142062 2.102564 2.149591 12.017287 4.873369 45 H 4.093720 8.330619 10.071044 5.636205 7.081812 46 H 2.451902 5.724700 7.913734 5.653692 4.736443 47 H 5.836862 9.731909 11.644304 3.490802 8.861389 48 H 4.845707 7.640656 9.859636 3.491152 7.146762 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486602 17 C 3.560169 3.635873 1.395881 3.610501 4.890128 18 C 3.665094 4.402294 5.860728 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852870 5.828859 20 C 4.740003 4.792660 2.440234 4.674394 6.151392 21 C 4.803382 2.523903 3.401636 5.991360 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183838 6.521674 24 C 4.924325 5.525317 6.981928 5.317974 3.577938 25 C 5.570147 3.465556 4.006138 6.469599 6.135780 26 C 6.153828 6.678345 8.287733 6.582860 4.722099 27 C 5.200115 5.759700 6.970140 5.365693 4.115424 28 C 7.343975 7.804684 9.381883 7.655476 5.970184 29 C 6.561701 7.031664 8.235478 6.632355 5.500952 30 C 7.521938 7.961442 9.361833 7.679701 6.298334 31 C 8.895119 9.284025 10.655560 8.982824 7.708571 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075425 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612733 4.906706 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623023 5.705320 3.426524 5.378738 7.006460 42 H 4.968730 2.862450 3.710852 6.237999 5.567082 43 H 4.949706 5.363113 7.152788 5.830725 3.498245 44 H 6.419514 4.448302 4.798231 7.183154 6.978520 45 H 6.339615 6.865948 8.569700 6.883055 4.849198 46 H 4.546123 5.144371 6.109926 4.615863 3.708375 47 H 8.285436 8.716957 10.374168 8.627447 6.868297 48 H 7.026929 7.458895 8.474978 6.967852 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438137 4.091323 6.838665 4.145965 4.710829 22 C 6.647816 7.242808 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085136 25 C 4.601329 4.081833 7.278772 5.196782 4.729742 26 C 9.105954 9.076189 2.508231 10.472752 10.449034 27 C 8.052229 7.459987 2.478453 9.349483 8.834830 28 C 10.292114 10.056603 3.777495 11.648710 11.439537 29 C 9.368418 8.618611 3.758438 10.645431 9.979153 30 C 10.413035 9.855471 4.267171 11.730557 11.230191 31 C 11.752576 11.064296 5.695749 13.053185 12.426114 32 H 2.755115 3.855746 4.315420 3.988776 4.828914 33 H 4.123287 4.468834 3.610864 5.446873 5.718829 34 H 2.909499 4.161986 4.710943 4.189729 5.156946 35 H 4.552298 3.809447 4.074758 5.574062 4.968750 36 H 3.364303 2.985233 5.339776 4.150916 3.836318 37 H 4.554215 4.615817 4.323922 5.523069 5.571899 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346033 4.591594 7.107799 3.979076 5.090554 43 H 7.566527 8.278669 2.219612 8.921001 9.547904 44 H 5.482118 4.606834 7.994560 5.956903 5.141086 45 H 9.245345 9.484004 2.740934 10.617538 10.833428 46 H 7.273113 6.486975 2.665757 8.524222 7.850021 47 H 11.233639 11.093888 4.655401 12.600036 12.476176 48 H 9.695570 8.687906 4.628097 10.914054 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711850 8.834451 0.000000 24 C 7.857964 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229553 7.998862 0.000000 26 C 8.954572 3.030227 11.058679 1.403573 9.168607 27 C 7.979851 3.768086 9.669160 1.403586 7.765878 28 C 10.001091 4.411828 12.147705 2.425106 10.003219 29 C 9.135368 4.951215 10.891640 2.425923 8.729893 30 C 10.085456 5.212709 12.075197 2.799660 9.806379 31 C 11.320549 6.617610 13.334542 4.228264 10.891904 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628441 3.889821 34 H 2.645932 4.495239 5.140692 5.978573 4.132535 35 H 6.304366 4.871093 5.720381 4.863590 6.451907 36 H 5.961840 5.803235 4.323595 6.375074 6.415178 37 H 6.875976 4.698008 5.949080 5.370854 7.496775 38 H 3.671567 5.579658 5.076560 5.535326 3.129967 39 H 4.555881 7.206181 3.375134 7.309501 4.105544 40 H 4.635714 8.529862 2.164046 9.964694 5.930752 41 H 5.521427 9.389660 2.146654 9.745891 5.205945 42 H 1.080771 6.920721 4.803129 8.245188 3.149571 43 H 7.583071 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778033 8.577881 1.081206 45 H 9.134327 2.739033 11.322260 2.164496 9.572888 46 H 7.321297 4.028630 8.747733 2.148060 6.998043 47 H 10.884326 5.077076 13.148076 3.409862 10.945910 48 H 9.437158 5.892749 11.026528 3.411013 8.802640 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729728 4.906801 6.823019 6.145854 7.004502 34 H 7.021983 6.424198 8.241447 7.736907 8.559463 35 H 6.187002 4.660395 7.124840 5.840982 6.979132 36 H 7.660836 6.339979 8.715107 7.573941 8.679937 37 H 6.510587 5.574454 7.607190 6.818733 7.744317 38 H 6.873966 5.161486 7.720616 6.237208 7.446362 39 H 8.703654 6.880743 9.574875 7.945430 9.240758 40 H 11.149293 10.189569 12.374648 11.513553 12.544636 41 H 11.132858 9.363528 12.047623 10.425976 11.728989 42 H 9.277122 8.527595 10.405636 9.741110 10.619160 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750290 8.194526 10.476601 9.039996 10.153757 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319203 3.301866 0.000000 34 H 9.922307 2.578393 1.778530 0.000000 35 H 8.218451 3.061681 4.287979 4.726968 0.000000 36 H 9.954858 2.501472 4.742707 4.520644 1.775697 37 H 9.050274 2.484131 4.905699 4.855745 1.774315 38 H 8.611361 4.033208 2.565754 3.473827 3.486037 39 H 10.380498 4.308761 4.507651 4.621862 3.489767 40 H 13.894250 4.521066 6.126064 4.663047 6.454470 41 H 12.859135 5.806981 6.570256 6.160509 5.525864 42 H 11.902114 4.726162 3.641578 2.544433 6.711297 43 H 6.626893 5.172554 4.590390 5.260760 5.933798 44 H 11.144911 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842918 5.942485 7.045524 6.646688 46 H 4.597876 5.562339 4.407836 5.911577 3.817254 47 H 2.673530 8.957460 7.718443 9.087715 8.140898 48 H 2.673378 8.041148 6.631976 8.262828 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131078 4.670170 2.395803 0.000000 40 H 4.963706 6.182552 6.006875 4.954179 0.000000 41 H 4.503578 6.272915 4.732644 2.501317 4.303076 42 H 6.195770 7.015662 4.496992 5.225829 4.232019 43 H 6.849301 5.675192 6.556658 8.260939 9.374994 44 H 7.091288 8.242616 3.648782 4.462431 6.722090 45 H 7.969821 6.712243 7.409267 9.222953 11.206607 46 H 5.513226 4.975137 4.239867 5.852978 9.414993 47 H 9.700041 8.515751 8.756412 10.637368 13.289674 48 H 7.821453 7.238489 6.321578 7.909402 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990820 0.000000 43 H 10.432556 7.585278 0.000000 44 H 5.411247 4.166686 9.274837 0.000000 45 H 11.589522 9.336328 2.281884 10.236927 0.000000 46 H 8.334111 7.931722 4.777184 7.398191 4.298749 47 H 13.104848 11.244280 4.716771 11.428441 2.459643 48 H 10.351436 10.132076 6.331952 8.992339 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054989766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512340633 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001690 -0.000001462 2 9 0.000000735 -0.000001166 0.000000960 3 9 -0.000000619 0.000000886 0.000002611 4 8 -0.000000498 0.000000634 0.000000409 5 7 0.000000463 -0.000000764 0.000002450 6 7 0.000000227 -0.000000037 -0.000001324 7 7 -0.000000150 0.000000232 0.000002533 8 7 0.000000559 -0.000000316 0.000003898 9 7 -0.000000760 0.000001194 -0.000003287 10 6 0.000000136 -0.000000065 0.000000658 11 6 0.000000131 -0.000000044 -0.000000587 12 6 0.000000604 -0.000000649 0.000001209 13 6 -0.000000152 0.000000314 0.000000925 14 6 -0.000000355 0.000000435 -0.000001294 15 6 0.000000522 -0.000000679 -0.000000895 16 6 0.000000055 -0.000000421 0.000001562 17 6 -0.000000890 0.000001092 0.000001297 18 6 0.000000253 -0.000000801 -0.000001947 19 6 0.000000160 -0.000000144 0.000001845 20 6 -0.000001017 0.000001307 0.000001995 21 6 0.000000536 -0.000000882 0.000002904 22 6 0.000001175 -0.000001557 -0.000001780 23 6 -0.000000469 0.000000771 0.000001932 24 6 0.000000341 -0.000000275 -0.000002057 25 6 -0.000000637 0.000000334 0.000003700 26 6 0.000000715 -0.000000774 -0.000002696 27 6 -0.000000371 0.000000633 -0.000002051 28 6 0.000000220 -0.000000436 -0.000002941 29 6 -0.000000564 0.000000896 -0.000002027 30 6 -0.000000198 0.000000552 -0.000002862 31 6 -0.000000808 0.000000704 -0.000002867 32 1 0.000000515 -0.000000691 -0.000000566 33 1 0.000000545 -0.000000762 0.000000894 34 1 0.000000865 -0.000001363 0.000001032 35 1 -0.000000709 0.000001067 -0.000001277 36 1 -0.000000575 0.000000835 -0.000000867 37 1 -0.000000245 0.000000380 -0.000002016 38 1 -0.000000600 0.000000841 0.000001305 39 1 -0.000001075 0.000001573 0.000001321 40 1 0.000000425 -0.000000638 0.000001929 41 1 -0.000001413 0.000001974 0.000002184 42 1 0.000001003 -0.000001414 0.000002969 43 1 0.000001521 -0.000002057 -0.000002138 44 1 -0.000000502 0.000000696 0.000004094 45 1 0.000001005 -0.000001446 -0.000002941 46 1 -0.000000598 0.000000901 -0.000001370 47 1 0.000000560 -0.000000776 -0.000003437 48 1 -0.000001128 0.000001595 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000062 Search for a local minimum. Step number 227 out of a maximum of 270 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 227 DE= 1.41D-11 DEPred=-5.08D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.09071140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006852 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 0.00000 0.00000 -0.76816 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00597 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00002 0.00002 3.13578 D13 1.94645 0.00000 0.00000 0.00003 0.00003 1.94648 D14 -2.25699 0.00000 0.00000 0.00003 0.00003 -2.25696 D15 -0.18901 0.00000 0.00000 0.00003 0.00003 -0.18898 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00002 -0.00002 -2.99361 D19 0.15651 0.00000 0.00000 -0.00002 -0.00002 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00002 0.00002 -0.93554 D31 1.22204 0.00000 0.00000 0.00002 0.00002 1.22205 D32 -3.01103 0.00000 0.00000 0.00002 0.00002 -3.01102 D33 -3.00616 0.00000 0.00000 0.00002 0.00002 -3.00614 D34 -0.84856 0.00000 0.00000 0.00002 0.00002 -0.84855 D35 1.20155 0.00000 0.00000 0.00002 0.00002 1.20157 D36 1.16988 0.00000 0.00000 0.00002 0.00002 1.16989 D37 -2.95571 0.00000 0.00000 0.00002 0.00002 -2.95570 D38 -0.90560 0.00000 0.00000 0.00002 0.00002 -0.90558 D39 1.23685 0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00001 -0.00001 -0.84423 D41 -2.95442 0.00000 0.00000 -0.00001 -0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88567 D46 -2.96673 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 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0.00005 0.91558 D67 -0.15485 0.00000 0.00000 0.00004 0.00004 -0.15481 D68 2.99816 0.00000 0.00000 0.00004 0.00004 2.99821 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12632 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96711 0.00000 0.00000 0.00004 0.00004 -2.96707 D90 0.17656 0.00000 0.00000 0.00004 0.00004 0.17660 D91 0.18918 0.00000 0.00000 0.00005 0.00005 0.18922 D92 -2.95034 0.00000 0.00000 0.00005 0.00005 -2.95029 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.141423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634665 2.626960 2 9 0 -3.562390 -1.014965 1.752438 3 9 0 -6.953984 -0.905584 -1.479272 4 8 0 -0.769891 0.274375 -1.204671 5 7 0 -2.137305 1.986083 0.763305 6 7 0 1.555945 -1.069008 0.257763 7 7 0 -1.854288 2.696394 -0.350275 8 7 0 -3.725023 3.486036 0.631351 9 7 0 8.612443 0.930674 -1.744846 10 6 0 -1.497529 -0.216599 -0.102450 11 6 0 -0.873342 -1.583212 0.304554 12 6 0 -1.380380 0.793577 1.067013 13 6 0 -2.971695 -0.418622 -0.466269 14 6 0 -0.802366 -2.536743 -0.889494 15 6 0 0.488930 -1.406966 0.914052 16 6 0 -3.934269 -0.801740 0.468449 17 6 0 -3.417899 -0.209633 -1.772297 18 6 0 2.655402 -0.964891 1.078216 19 6 0 -5.274561 -0.971983 0.160062 20 6 0 -4.752596 -0.369380 -2.133816 21 6 0 -3.259280 2.458897 1.324959 22 6 0 2.411231 -1.234859 2.402458 23 6 0 -5.660644 -0.748152 -1.154991 24 6 0 3.942440 -0.572230 0.492009 25 6 0 -2.835194 3.584358 -0.383902 26 6 0 5.139118 -0.645885 1.221773 27 6 0 3.981884 -0.107987 -0.831991 28 6 0 6.341851 -0.258908 0.652612 29 6 0 5.179269 0.280152 -1.412931 30 6 0 6.366908 0.207692 -0.670644 31 6 0 7.604518 0.605991 -1.262750 32 1 0 -1.531708 -2.009334 1.068488 33 1 0 -0.329647 1.063295 1.196353 34 1 0 -1.763183 0.383652 2.000238 35 1 0 -0.133378 -2.135672 -1.652284 36 1 0 -1.793956 -2.674892 -1.328518 37 1 0 -0.424982 -3.511955 -0.571077 38 1 0 -0.984554 1.224203 -1.279195 39 1 0 -2.686355 0.080386 -2.518318 40 1 0 -5.988810 -1.266160 0.920356 41 1 0 -5.089243 -0.205196 -3.151695 42 1 0 -3.685118 2.036022 2.223793 43 1 0 3.094478 -1.210576 3.240050 44 1 0 -2.900019 4.327737 -1.166329 45 1 0 5.136997 -1.019556 2.240716 46 1 0 3.056211 -0.054235 -1.394904 47 1 0 7.263706 -0.320201 1.221959 48 1 0 5.202714 0.641083 -2.436231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546413 4.266725 6.301644 0.000000 5 N 4.998398 3.466344 6.049074 2.944945 0.000000 6 N 2.562184 5.332385 8.686938 3.058252 4.819674 7 N 5.870473 4.594910 6.344745 2.787847 1.350815 8 N 7.094340 4.641368 5.845276 4.734824 2.188177 9 N 9.345409 12.815735 15.676608 9.420759 11.088814 10 C 3.816040 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106485 6.373023 2.395640 3.814174 12 C 3.593868 2.915784 6.358913 2.408904 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826777 14 C 3.952686 4.112583 6.391473 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983375 4.293322 16 C 5.234478 1.353656 3.594869 3.737733 3.329862 17 C 6.232857 3.618452 3.615814 2.751074 3.590316 18 C 2.536819 6.254440 9.944072 4.298835 5.637149 19 C 6.553959 2.338597 2.347826 4.869083 4.353899 20 C 7.393725 4.115378 2.358401 4.140008 4.558647 21 C 5.883554 3.513165 5.730120 4.167520 1.340834 22 C 1.712618 6.012905 10.143150 5.040704 5.809515 23 C 7.505219 3.595414 1.342636 4.996749 4.854876 24 C 3.975863 7.622806 11.078319 5.079520 6.601657 25 C 7.016914 5.123137 6.190626 3.986869 2.087490 26 C 4.703081 8.725484 12.393798 6.453751 7.751373 27 C 4.966720 8.026080 10.984004 4.781679 6.661424 28 C 6.077429 9.993760 13.481185 7.369584 8.772020 29 C 6.285471 9.386879 12.191235 5.952807 7.821666 30 C 6.759671 10.293550 13.391768 7.157061 8.805710 31 C 8.184269 11.679841 14.638365 8.381173 10.045530 32 H 2.797560 2.362251 6.091833 3.311034 4.052559 33 H 3.242751 3.883171 7.410620 2.565370 2.075258 34 H 3.292198 2.292309 6.380717 3.357084 2.058581 35 H 4.400351 4.960467 6.932800 2.532554 5.180700 36 H 4.822486 3.921097 5.457020 3.124455 5.120380 37 H 3.893396 4.634330 7.088431 3.854438 5.911095 38 H 5.145737 4.566170 6.341146 0.976631 2.465989 39 H 6.426545 4.495174 4.501601 2.331552 3.834343 40 H 6.972092 2.577396 2.611474 5.841756 5.043396 41 H 8.346446 5.199761 2.600923 4.762110 5.370555 42 H 5.779764 3.089621 5.749020 4.832838 2.128672 43 H 2.449534 6.823866 11.105702 6.074041 6.612446 44 H 7.958852 6.123920 6.627233 4.579155 3.128668 45 H 4.435731 8.713081 12.650815 6.959617 8.008251 46 H 4.892905 7.391525 10.046687 3.844896 5.982757 47 H 6.781244 10.861329 14.483855 8.413129 9.690631 48 H 7.109328 9.854668 12.292000 6.109273 8.119232 6 7 8 9 10 6 N 0.000000 7 N 5.116411 0.000000 8 N 6.984026 2.255387 0.000000 9 N 7.602850 10.705842 12.821437 0.000000 10 C 3.190621 2.945204 4.382887 10.306563 0.000000 11 C 2.483552 4.439154 5.825475 10.024958 1.556564 12 C 3.570170 2.419506 3.596733 10.381804 1.549781 13 C 4.631064 3.311402 4.125365 11.732332 1.531777 14 C 3.005341 5.364981 6.865039 10.069421 2.546714 15 C 1.297479 4.891499 6.463651 8.861476 2.529085 16 C 5.500753 4.151335 4.295969 12.857680 2.570218 17 C 5.440477 3.593330 4.419255 12.084294 2.544849 18 C 1.375786 5.981881 7.792321 6.859241 4.381866 19 C 6.831895 5.041399 4.743113 14.145588 3.860763 20 C 6.782833 4.580412 4.854512 13.433752 3.839954 21 C 6.063944 2.199276 1.324018 12.357062 3.507070 22 C 2.314894 6.420821 7.942121 7.768184 4.752875 23 C 7.360569 5.196230 4.986582 14.383580 4.326883 24 C 2.448881 6.707862 8.676344 5.391768 5.483897 25 C 6.430214 1.323550 1.353589 11.829733 4.039287 26 C 3.734632 7.908850 9.797672 4.832220 6.781073 27 C 2.827774 6.492882 8.628719 4.832618 5.528834 28 C 4.870017 8.770194 10.740904 3.509772 7.875773 29 C 4.211879 7.512549 9.682107 3.509990 6.822299 30 C 5.063326 8.595601 10.690641 2.592111 7.896344 31 C 6.457771 9.729923 11.842330 1.163507 9.212503 32 H 3.327926 4.925528 5.933027 10.929880 2.141532 33 H 2.997186 2.717278 4.209214 9.414309 2.165402 34 H 4.020330 3.298786 3.917583 11.044387 2.202765 35 H 2.764030 5.292034 7.051135 9.268248 2.818817 36 H 4.039429 5.459974 6.747380 11.021187 2.763026 37 H 3.252543 6.374580 7.829942 10.138527 3.497047 38 H 3.751692 1.945939 4.034383 9.612769 1.929711 39 H 5.198543 3.498035 4.753704 11.357116 2.708861 40 H 7.576360 5.866056 5.271777 15.004199 4.724332 41 H 7.518584 5.170311 5.458730 13.820478 4.711521 42 H 6.401190 3.227050 2.154067 12.969268 3.907846 43 H 3.358744 7.255697 8.681536 7.738351 5.766006 44 H 7.142024 2.102564 2.149592 12.017133 4.873377 45 H 4.093712 8.330642 10.071039 5.636206 7.081815 46 H 2.451911 5.724528 7.913556 5.653691 4.736386 47 H 5.836859 9.731885 11.644244 3.490804 8.861379 48 H 4.845713 7.640471 9.859427 3.491150 7.146707 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061297 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395360 3.829238 4.486597 17 C 3.560169 3.635875 1.395881 3.610511 4.890132 18 C 3.665093 4.402257 5.860722 4.277705 2.217201 19 C 4.445808 4.370859 2.449835 4.852893 5.828855 20 C 4.740005 4.792662 2.440234 4.674410 6.151396 21 C 4.803391 2.523904 3.401664 5.991380 5.400261 22 C 3.912923 4.502697 6.154001 4.781114 2.437255 23 C 5.074038 5.063090 2.795241 5.183860 6.521674 24 C 4.924326 5.525258 6.981917 5.317993 3.577938 25 C 5.570153 3.465558 4.006154 6.469612 6.135780 26 C 6.153824 6.678313 8.287727 6.582859 4.722095 27 C 5.200120 5.759593 6.970115 5.365745 4.115427 28 C 7.343973 7.804634 9.381873 7.655486 5.970182 29 C 6.561706 7.031552 8.235452 6.632409 5.500954 30 C 7.521939 7.961356 9.361813 7.679734 6.298334 31 C 8.895120 9.283931 10.655538 8.982861 7.708570 32 H 1.094815 2.806993 2.638069 2.154946 2.114161 33 H 2.845155 1.092482 3.455547 4.187420 2.617623 34 H 2.745125 1.088800 2.861434 4.219292 3.075406 35 H 2.163787 4.186894 3.522915 1.090987 2.739409 36 H 2.169382 4.235550 2.687246 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225246 2.418017 2.703415 3.785469 3.728879 39 H 3.744754 3.881856 2.131041 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638186 6.479274 41 H 5.623025 5.705322 3.426524 5.378752 7.006466 42 H 4.968744 2.862452 3.710888 6.238028 5.567070 43 H 4.949706 5.363122 7.152793 5.830716 3.498245 44 H 6.419519 4.448304 4.798244 7.183165 6.978522 45 H 6.339606 6.865948 8.569701 6.883030 4.849190 46 H 4.546132 5.144236 6.109893 4.615940 3.708381 47 H 8.285432 8.716923 10.374162 8.627446 6.868294 48 H 7.026937 7.458760 8.474945 6.967924 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619834 6.751357 0.000000 19 C 1.385809 2.786106 7.982943 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438164 4.091357 6.838616 4.145995 4.710866 22 C 6.647808 7.242818 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880088 7.709290 1.467750 9.231637 9.085139 25 C 4.601340 4.081856 7.278742 5.196793 4.729764 26 C 9.105941 9.076195 2.508231 10.472741 10.449040 27 C 8.052200 7.459979 2.478454 9.349462 8.834829 28 C 10.292096 10.056606 3.777494 11.648696 11.439543 29 C 9.368387 8.618603 3.758438 10.645409 9.979153 30 C 10.413009 9.855468 4.267170 11.730538 11.230194 31 C 11.752548 11.064291 5.695748 13.053164 12.426116 32 H 2.755110 3.855736 4.315419 3.988770 4.828904 33 H 4.123288 4.468839 3.610819 5.446873 5.718833 34 H 2.909493 4.161982 4.710900 4.189723 5.156942 35 H 4.552324 3.809476 4.074758 5.574095 4.968786 36 H 3.364332 2.985236 5.339780 4.150950 3.836331 37 H 4.554226 4.615822 4.323941 5.523083 5.571909 38 H 3.982403 2.867090 4.857859 5.029797 4.179477 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650901 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346073 4.591635 7.107744 3.979122 5.090601 43 H 7.566519 8.278681 2.219612 8.920991 9.547911 44 H 5.482126 4.606855 7.994535 5.956911 5.141106 45 H 9.245337 9.484012 2.740932 10.617529 10.833434 46 H 7.273078 6.486961 2.665758 8.524198 7.850017 47 H 11.233625 11.093894 4.655401 12.600024 12.476184 48 H 9.695534 8.687893 4.628098 10.914029 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711885 8.834449 0.000000 24 C 7.857883 2.536433 9.744885 0.000000 25 C 2.089669 7.649419 5.229569 7.998798 0.000000 26 C 8.954520 3.030227 11.058677 1.403574 9.168577 27 C 7.979711 3.768083 9.669151 1.403586 7.765742 28 C 10.001012 4.411827 12.147702 2.425105 10.003160 29 C 9.135211 4.951211 10.891632 2.425922 8.729736 30 C 10.085329 5.212705 12.075191 2.799658 9.806262 31 C 11.320407 6.617606 13.334535 4.228262 10.891768 32 H 4.797433 4.233917 4.856187 5.688927 5.924348 33 H 3.247614 3.774733 6.101613 4.628366 3.889823 34 H 2.645931 4.495229 5.140687 5.978512 4.132535 35 H 6.304387 4.871080 5.720418 4.863603 6.451925 36 H 5.961870 5.803229 4.323623 6.375088 6.415191 37 H 6.875992 4.697997 5.949094 5.370895 7.496786 38 H 3.671575 5.579687 5.076557 5.535306 3.129976 39 H 4.555912 7.206198 3.375134 7.309508 4.105570 40 H 4.635740 8.529847 2.164046 9.964676 5.930760 41 H 5.521465 9.389671 2.146654 9.745901 5.205971 42 H 1.080770 6.920698 4.803177 8.245102 3.149570 43 H 7.583063 1.081193 9.807262 2.945888 8.443070 44 H 3.134987 8.478684 5.778047 8.577821 1.081206 45 H 9.134316 2.739036 11.322258 2.164495 9.572903 46 H 7.321128 4.028626 8.747722 2.148060 6.997867 47 H 10.884266 5.077075 13.148074 3.409861 10.945874 48 H 9.436967 5.892745 11.026518 3.411012 8.802436 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810463 6.134056 8.076501 7.512416 8.386174 33 H 5.729689 4.906667 6.822959 6.145717 7.004398 34 H 7.021945 6.424097 8.241393 7.736800 8.559378 35 H 6.186993 4.660447 7.124842 5.841037 6.979161 36 H 7.660833 6.340021 8.715113 7.573987 8.679964 37 H 6.510597 5.574544 7.607218 6.818829 7.744382 38 H 6.873968 5.161417 7.720603 6.237133 7.446316 39 H 8.703665 6.880741 9.574885 7.945428 9.240762 40 H 11.149278 10.189545 12.374629 11.513527 12.544612 41 H 11.132870 9.363537 12.047637 10.425987 11.729002 42 H 9.277059 8.527457 10.405548 9.740955 10.619030 43 H 2.927947 4.310999 4.259805 5.312143 5.292808 44 H 9.750265 8.194389 10.476546 9.039837 10.153640 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319092 3.301870 0.000000 34 H 9.922214 2.578395 1.778530 0.000000 35 H 8.218484 3.061680 4.287964 4.726962 0.000000 36 H 9.954889 2.501476 4.742700 4.520648 1.775697 37 H 9.050346 2.484127 4.905691 4.855739 1.774316 38 H 8.611307 4.033206 2.565761 3.473826 3.486037 39 H 10.380500 4.308749 4.507656 4.621858 3.489788 40 H 13.894225 4.521063 6.126064 4.663041 6.454503 41 H 12.859148 5.806971 6.570261 6.160506 5.525899 42 H 11.901969 4.726184 3.641568 2.544433 6.711323 43 H 6.626884 5.172552 4.590405 5.260757 5.933784 44 H 11.144773 6.857488 4.779713 5.184144 7.047418 45 H 4.583158 6.842909 5.942488 7.045516 6.646654 46 H 4.597875 5.562348 4.407667 5.911455 3.817342 47 H 2.673530 8.957457 7.718402 9.087676 8.140888 48 H 2.673378 8.041157 6.631813 8.262702 6.066203 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982525 4.821384 0.000000 39 H 3.131063 4.670168 2.395803 0.000000 40 H 4.963745 6.182568 6.006873 4.954178 0.000000 41 H 4.503586 6.272923 4.732643 2.501318 4.303077 42 H 6.195815 7.015685 4.497002 5.225865 4.232062 43 H 6.849293 5.675177 6.556693 8.260958 9.374977 44 H 7.091296 8.242627 3.648790 4.462456 6.722096 45 H 7.969797 6.712216 7.409292 9.222967 11.206594 46 H 5.513290 4.975261 4.239761 5.852969 9.414967 47 H 9.700038 8.515762 8.756412 10.637380 13.289658 48 H 7.821515 7.238611 6.321475 7.909395 11.838685 41 42 43 44 45 41 H 0.000000 42 H 5.990868 0.000000 43 H 10.432568 7.585256 0.000000 44 H 5.411271 4.166685 9.274863 0.000000 45 H 11.589532 9.336304 2.281895 10.236949 0.000000 46 H 8.334118 7.931562 4.777174 7.398013 4.298750 47 H 13.104863 11.244208 4.716771 11.428410 2.459645 48 H 10.351447 10.131892 6.331940 8.992127 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060633413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517985424 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2117 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3299 2899. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001509 -0.000001721 -0.000001102 2 9 0.000000992 -0.000001149 0.000001111 3 9 -0.000000643 0.000000929 0.000002535 4 8 -0.000000574 0.000000993 0.000000864 5 7 0.000000086 0.000000001 0.000001854 6 7 -0.000000110 -0.000000512 -0.000001403 7 7 -0.000000131 0.000000214 0.000002601 8 7 -0.000000307 -0.000000789 0.000004047 9 7 -0.000000690 0.000001085 -0.000003260 10 6 -0.000000370 0.000000328 0.000000339 11 6 0.000000267 -0.000000641 -0.000000642 12 6 0.000000251 -0.000000912 0.000001051 13 6 -0.000000186 0.000000185 0.000001550 14 6 -0.000000426 0.000000847 -0.000001092 15 6 0.000000241 -0.000000368 -0.000001592 16 6 0.000000519 -0.000000162 0.000000732 17 6 -0.000000652 0.000001140 0.000001572 18 6 0.000001120 -0.000000408 -0.000001440 19 6 -0.000000168 -0.000000147 0.000001556 20 6 -0.000000830 0.000001354 0.000001825 21 6 0.000000566 -0.000000722 0.000003453 22 6 0.000000922 -0.000001500 -0.000002034 23 6 -0.000000602 0.000000512 0.000002491 24 6 -0.000000031 -0.000000394 -0.000002258 25 6 0.000000818 -0.000000088 0.000003428 26 6 0.000000235 -0.000000754 -0.000002710 27 6 -0.000000326 0.000000331 -0.000001361 28 6 0.000000538 -0.000000222 -0.000003364 29 6 -0.000000566 0.000000979 -0.000002246 30 6 -0.000000296 0.000000289 -0.000002456 31 6 -0.000000548 0.000000977 -0.000003083 32 1 0.000000442 -0.000000750 -0.000000556 33 1 0.000000548 -0.000000834 0.000000764 34 1 0.000001000 -0.000001170 0.000001161 35 1 -0.000000762 0.000000987 -0.000001277 36 1 -0.000000588 0.000000803 -0.000000908 37 1 -0.000000189 0.000000277 -0.000002063 38 1 -0.000000539 0.000000717 0.000001167 39 1 -0.000001224 0.000001607 0.000001209 40 1 0.000000470 -0.000000628 0.000001889 41 1 -0.000001385 0.000001978 0.000002221 42 1 0.000001003 -0.000001584 0.000003073 43 1 0.000001384 -0.000002115 -0.000002146 44 1 -0.000000623 0.000000744 0.000004146 45 1 0.000001064 -0.000001387 -0.000002936 46 1 -0.000000682 0.000000893 -0.000001412 47 1 0.000000523 -0.000000741 -0.000003475 48 1 -0.000001049 0.000001526 -0.000001824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004146 RMS 0.000001428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000130 Search for a local minimum. Step number 228 out of a maximum of 270 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 228 DE= 6.37D-12 DEPred=-3.14D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.06151424D-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: 0.34046 0.65954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004518 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 -0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 -0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.666078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634611 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953966 -0.905607 -1.479314 4 8 0 -0.769887 0.274417 -1.204641 5 7 0 -2.137341 1.986085 0.763340 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854316 2.696416 -0.350225 8 7 0 -3.725089 3.486004 0.631371 9 7 0 8.612471 0.930581 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583192 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536710 -0.889500 15 6 0 0.488937 -1.406940 0.914055 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972008 0.160034 20 6 0 -4.752578 -0.369368 -2.133830 21 6 0 -3.259339 2.458866 1.324976 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660630 -0.748165 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835239 3.584358 -0.383861 26 6 0 5.139125 -0.645849 1.221780 27 6 0 3.981906 -0.108045 -0.832016 28 6 0 6.341862 -0.258895 0.652611 29 6 0 5.179294 0.280072 -1.412965 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604542 0.605920 -1.262781 32 1 0 -1.531697 -2.009325 1.068488 33 1 0 -0.329675 1.063314 1.196391 34 1 0 -1.763207 0.383647 2.000261 35 1 0 -0.133374 -2.135624 -1.652290 36 1 0 -1.793943 -2.674866 -1.328521 37 1 0 -0.424956 -3.511921 -0.571096 38 1 0 -0.984559 1.224244 -1.279156 39 1 0 -2.686340 0.080428 -2.518310 40 1 0 -5.988809 -1.266204 0.920319 41 1 0 -5.089218 -0.205174 -3.151710 42 1 0 -3.685186 2.035970 2.223797 43 1 0 3.094480 -1.210521 3.240057 44 1 0 -2.900065 4.327745 -1.166280 45 1 0 5.136998 -1.019473 2.240740 46 1 0 3.056237 -0.054320 -1.394939 47 1 0 7.263713 -0.320160 1.221968 48 1 0 5.202746 0.640957 -2.436280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998373 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870441 4.594911 6.344749 2.787847 1.350815 8 N 7.094318 4.641354 5.845244 4.734813 2.188177 9 N 9.345411 12.815766 15.676609 9.420778 11.088901 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593843 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112572 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883535 3.513152 5.730096 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040685 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078320 5.079523 6.601703 25 C 7.016884 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026108 10.984006 4.781700 6.661510 28 C 6.077430 9.993780 13.481186 7.369584 8.772062 29 C 6.285473 9.386909 12.191236 5.952830 7.821760 30 C 6.759673 10.293577 13.391768 7.157075 8.805783 31 C 8.184271 11.679870 14.638366 8.381189 10.045611 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242719 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960454 6.932773 2.532555 5.180698 36 H 4.822496 3.921077 5.457000 3.124469 5.120378 37 H 3.893421 4.634324 7.088420 3.854440 5.911095 38 H 5.145709 4.566169 6.341147 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779750 3.089599 5.748985 4.832827 2.128672 43 H 2.449533 6.823878 11.105705 6.074019 6.612439 44 H 7.958822 6.123915 6.627223 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959604 8.008251 46 H 4.892906 7.391557 10.046689 3.844932 5.982864 47 H 6.781244 10.861347 14.483855 8.413125 9.690661 48 H 7.109330 9.854702 12.292001 6.109307 8.119348 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705927 12.821551 0.000000 10 C 3.190634 2.945205 4.382876 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311404 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500761 4.151337 4.295948 12.857701 2.570216 17 C 5.440478 3.593331 4.419226 12.084299 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782831 4.580415 4.854478 13.433752 3.839953 21 C 6.063979 2.199277 1.324018 12.357166 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752869 23 C 7.360571 5.196235 4.986551 14.383586 4.326882 24 C 2.448881 6.707900 8.676398 5.391769 5.483911 25 C 6.430242 1.323550 1.353589 11.829835 4.039280 26 C 3.734634 7.908865 9.797709 4.832220 6.781079 27 C 2.827771 6.492966 8.628816 4.832619 5.528862 28 C 4.870018 8.770226 10.740960 3.509771 7.875784 29 C 4.211877 7.512643 9.682219 3.509991 6.822328 30 C 5.063325 8.595668 10.690732 2.592111 7.896366 31 C 6.457771 9.730001 11.842434 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997230 2.717273 4.209217 9.414388 2.165401 34 H 4.020364 3.298785 3.917583 11.044453 2.202767 35 H 2.764023 5.292034 7.051115 9.268224 2.818814 36 H 4.039421 5.459979 6.747356 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138475 3.497047 38 H 3.751706 1.945940 4.034375 9.612810 1.929712 39 H 5.198541 3.498035 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271754 15.004217 4.724331 41 H 7.518579 5.170313 5.458694 13.820470 4.711520 42 H 6.401225 3.227051 2.154068 12.969374 3.907832 43 H 3.358744 7.255677 8.681538 7.738357 5.765998 44 H 7.142050 2.102564 2.149592 12.017238 4.873372 45 H 4.093717 8.330630 10.071047 5.636205 7.081814 46 H 2.451906 5.724640 7.913672 5.653692 4.736424 47 H 5.836861 9.731904 11.644288 3.490803 8.861387 48 H 4.845709 7.640593 9.859565 3.491151 7.146743 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401644 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525298 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722097 27 C 5.200117 5.759663 6.970132 5.365711 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561703 7.031626 8.235469 6.632373 5.500953 30 C 7.521939 7.961414 9.361826 7.679712 6.298334 31 C 8.895119 9.283994 10.655553 8.982836 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339612 6.865950 8.569701 6.883045 4.849195 46 H 4.546126 5.144324 6.109914 4.615890 3.708377 47 H 8.285434 8.716948 10.374166 8.627445 6.868296 48 H 7.026932 7.458849 8.474966 6.967877 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242811 1.373359 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085137 25 C 4.601332 4.081840 7.278763 5.196784 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052220 7.459984 2.478453 9.349476 8.834830 28 C 10.292108 10.056604 3.777494 11.648706 11.439539 29 C 9.368407 8.618609 3.758438 10.645423 9.979153 30 C 10.413026 9.855470 4.267171 11.730551 11.230192 31 C 11.752567 11.064294 5.695749 13.053178 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156945 35 H 4.552306 3.809456 4.074758 5.574073 4.968761 36 H 3.364312 2.985234 5.339777 4.150927 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591606 7.107782 3.979089 5.090568 43 H 7.566524 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141092 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273101 6.486970 2.665758 8.524214 7.850019 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695558 8.687901 4.628097 10.914045 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998842 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979804 3.768085 9.669157 1.403586 7.765832 28 C 10.001068 4.411828 12.147705 2.425106 10.003202 29 C 9.135316 4.951213 10.891638 2.425923 8.729840 30 C 10.085415 5.212707 12.075195 2.799659 9.806341 31 C 11.320503 6.617609 13.334540 4.228263 10.891860 32 H 4.797423 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628417 3.889822 34 H 2.645932 4.495236 5.140690 5.978553 4.132535 35 H 6.304372 4.871089 5.720392 4.863595 6.451913 36 H 5.961849 5.803233 4.323604 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671569 5.579667 5.076559 5.535320 3.129970 39 H 4.555891 7.206187 3.375134 7.309503 4.105553 40 H 4.635721 8.529857 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920714 4.803143 8.245161 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443057 44 H 3.134987 8.478673 5.778037 8.577862 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572897 46 H 7.321239 4.028628 8.747729 2.148060 6.997982 47 H 10.884310 5.077076 13.148076 3.409861 10.945902 48 H 9.437093 5.892747 11.026524 3.411013 8.802570 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729717 4.906755 6.823001 6.145808 7.004468 34 H 7.021972 6.424164 8.241430 7.736871 8.559435 35 H 6.186998 4.660413 7.124840 5.841002 6.979142 36 H 7.660834 6.339994 8.715109 7.573957 8.679946 37 H 6.510589 5.574485 7.607197 6.818766 7.744339 38 H 6.873968 5.161463 7.720613 6.237183 7.446347 39 H 8.703658 6.880742 9.574879 7.945429 9.240759 40 H 11.149289 10.189561 12.374642 11.513544 12.544628 41 H 11.132862 9.363530 12.047627 10.425979 11.728993 42 H 9.277104 8.527548 10.405610 9.741058 10.619119 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750285 8.194479 10.476586 9.039943 10.153720 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954868 2.501473 4.742705 4.520645 1.775697 37 H 9.050297 2.484130 4.905697 4.855743 1.774315 38 H 8.611344 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454481 41 H 12.859139 5.806978 6.570258 6.160508 5.525875 42 H 11.902068 4.726169 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590395 5.260759 5.933794 44 H 11.144867 6.857484 4.779711 5.184143 7.047406 45 H 4.583157 6.842914 5.942489 7.045524 6.646675 46 H 4.597876 5.562342 4.407777 5.911534 3.817286 47 H 2.673530 8.957458 7.718432 9.087704 8.140894 48 H 2.673378 8.041151 6.631921 8.262785 6.066153 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670168 2.395804 0.000000 40 H 4.963719 6.182558 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015669 4.496995 5.225840 4.232031 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091290 8.242620 3.648785 4.462439 6.722091 45 H 7.969811 6.712231 7.409277 9.222958 11.206604 46 H 5.513249 4.975181 4.239830 5.852974 9.414984 47 H 9.700039 8.515752 8.756413 10.637372 13.289669 48 H 7.821475 7.238531 6.321542 7.909400 11.838704 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585272 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336324 2.281889 10.236939 0.000000 46 H 8.334113 7.931667 4.777180 7.398129 4.298749 47 H 13.104853 11.244260 4.716771 11.428435 2.459644 48 H 10.351440 10.132014 6.331947 8.992267 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057032187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514383380 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001196 -0.000001699 -0.000001381 2 9 0.000000800 -0.000001143 0.000000923 3 9 -0.000000672 0.000000894 0.000002580 4 8 -0.000000551 0.000000791 0.000000577 5 7 0.000000432 -0.000000492 0.000002152 6 7 0.000000089 -0.000000168 -0.000001321 7 7 -0.000000247 0.000000131 0.000002672 8 7 0.000000246 -0.000000356 0.000003874 9 7 -0.000000787 0.000001164 -0.000003252 10 6 -0.000000030 0.000000056 0.000000543 11 6 0.000000181 -0.000000207 -0.000000534 12 6 0.000000448 -0.000000671 0.000001148 13 6 -0.000000207 0.000000262 0.000001098 14 6 -0.000000379 0.000000543 -0.000001229 15 6 0.000000438 -0.000000604 -0.000001132 16 6 0.000000282 -0.000000350 0.000001368 17 6 -0.000000798 0.000001100 0.000001427 18 6 0.000000510 -0.000000695 -0.000001769 19 6 0.000000083 -0.000000146 0.000001800 20 6 -0.000000935 0.000001328 0.000001930 21 6 0.000000642 -0.000000920 0.000003096 22 6 0.000001121 -0.000001535 -0.000001885 23 6 -0.000000503 0.000000704 0.000002050 24 6 0.000000206 -0.000000318 -0.000002115 25 6 -0.000000145 0.000000197 0.000003621 26 6 0.000000586 -0.000000777 -0.000002700 27 6 -0.000000369 0.000000548 -0.000001840 28 6 0.000000301 -0.000000416 -0.000002970 29 6 -0.000000674 0.000000927 -0.000002145 30 6 -0.000000298 0.000000440 -0.000002684 31 6 -0.000000503 0.000000846 -0.000003043 32 1 0.000000499 -0.000000705 -0.000000582 33 1 0.000000534 -0.000000790 0.000000855 34 1 0.000000910 -0.000001310 0.000001082 35 1 -0.000000717 0.000001045 -0.000001291 36 1 -0.000000580 0.000000826 -0.000000882 37 1 -0.000000227 0.000000347 -0.000002034 38 1 -0.000000566 0.000000775 0.000001244 39 1 -0.000001129 0.000001580 0.000001295 40 1 0.000000422 -0.000000637 0.000001923 41 1 -0.000001406 0.000001973 0.000002203 42 1 0.000000983 -0.000001475 0.000003034 43 1 0.000001477 -0.000002074 -0.000002134 44 1 -0.000000544 0.000000715 0.000004116 45 1 0.000001024 -0.000001424 -0.000002947 46 1 -0.000000615 0.000000899 -0.000001378 47 1 0.000000561 -0.000000759 -0.000003457 48 1 -0.000001088 0.000001583 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000019 Search for a local minimum. Step number 229 out of a maximum of 270 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 229 DE= -1.14D-11 DEPred=-6.67D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.79381847D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85048 0.14952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -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=-1.846746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626968 2 9 0 -3.562397 -1.014986 1.752426 3 9 0 -6.953968 -0.905604 -1.479309 4 8 0 -0.769887 0.274410 -1.204645 5 7 0 -2.137335 1.986085 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854311 2.696412 -0.350232 8 7 0 -3.725079 3.486009 0.631367 9 7 0 8.612466 0.930596 -1.744877 10 6 0 -1.497532 -0.216582 -0.102436 11 6 0 -0.873335 -1.583195 0.304558 12 6 0 -1.380401 0.793583 1.067038 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802356 -2.536715 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934269 -0.801752 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972005 0.160038 20 6 0 -4.752580 -0.369370 -2.133828 21 6 0 -3.259330 2.458871 1.324973 22 6 0 2.411234 -1.234820 2.402462 23 6 0 -5.660632 -0.748163 -1.155015 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835231 3.584358 -0.383868 26 6 0 5.139124 -0.645856 1.221778 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341860 -0.258898 0.652610 29 6 0 5.179290 0.280085 -1.412960 30 6 0 6.366925 0.207653 -0.670663 31 6 0 7.604538 0.605932 -1.262777 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329671 1.063311 1.196386 34 1 0 -1.763204 0.383648 2.000258 35 1 0 -0.133375 -2.135631 -1.652289 36 1 0 -1.793946 -2.674870 -1.328520 37 1 0 -0.424960 -3.511926 -0.571093 38 1 0 -0.984557 1.224238 -1.279161 39 1 0 -2.686342 0.080422 -2.518311 40 1 0 -5.988809 -1.266198 0.920324 41 1 0 -5.089221 -0.205177 -3.151708 42 1 0 -3.685176 2.035978 2.223795 43 1 0 3.094479 -1.210529 3.240056 44 1 0 -2.900056 4.327744 -1.166288 45 1 0 5.136998 -1.019487 2.240735 46 1 0 3.056232 -0.054306 -1.394933 47 1 0 7.263712 -0.320167 1.221965 48 1 0 5.202740 0.640978 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819703 7 N 5.870445 4.594911 6.344749 2.787847 1.350815 8 N 7.094322 4.641357 5.845249 4.734814 2.188177 9 N 9.345411 12.815761 15.676608 9.420774 11.088887 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254453 9.944073 4.298830 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513154 5.730100 4.167513 1.340834 22 C 1.712618 6.012915 10.143153 5.040687 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622823 11.078319 5.079522 6.601696 25 C 7.016889 5.123132 6.190617 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026103 10.984005 4.781696 6.661496 28 C 6.077430 9.993777 13.481185 7.369584 8.772055 29 C 6.285472 9.386904 12.191235 5.952826 7.821745 30 C 6.759673 10.293573 13.391768 7.157072 8.805771 31 C 8.184271 11.679866 14.638365 8.381186 10.045598 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932776 2.532554 5.180698 36 H 4.822495 3.921080 5.457002 3.124467 5.120378 37 H 3.893417 4.634324 7.088421 3.854440 5.911095 38 H 5.145713 4.566169 6.341148 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089603 5.748990 4.832829 2.128672 43 H 2.449533 6.823876 11.105705 6.074022 6.612440 44 H 7.958826 6.123916 6.627225 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959606 8.008252 46 H 4.892906 7.391551 10.046688 3.844926 5.982847 47 H 6.781244 10.861344 14.483854 8.413125 9.690656 48 H 7.109329 9.854696 12.292000 6.109301 8.119329 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984054 2.255388 0.000000 9 N 7.602850 10.705912 12.821532 0.000000 10 C 3.190632 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570199 2.419505 3.596732 10.381861 1.549781 13 C 4.631069 3.311403 4.125345 11.732345 1.531776 14 C 3.005331 5.364982 6.865023 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151337 4.295951 12.857697 2.570216 17 C 5.440477 3.593331 4.419229 12.084297 2.544849 18 C 1.375787 5.981894 7.792347 6.859242 4.381872 19 C 6.831899 5.041404 4.743092 14.145601 3.860762 20 C 6.782831 4.580415 4.854483 13.433751 3.839953 21 C 6.063974 2.199276 1.324018 12.357150 3.507061 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986556 14.383585 4.326882 24 C 2.448881 6.707893 8.676390 5.391769 5.483908 25 C 6.430237 1.323550 1.353589 11.829817 4.039281 26 C 3.734634 7.908862 9.797703 4.832220 6.781078 27 C 2.827771 6.492951 8.628800 4.832619 5.528857 28 C 4.870018 8.770220 10.740952 3.509771 7.875782 29 C 4.211877 7.512627 9.682200 3.509991 6.822323 30 C 5.063325 8.595657 10.690717 2.592111 7.896362 31 C 6.457771 9.729987 11.842417 1.163507 9.212523 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997224 2.717273 4.209217 9.414375 2.165401 34 H 4.020359 3.298785 3.917583 11.044443 2.202766 35 H 2.764024 5.292033 7.051117 9.268229 2.818815 36 H 4.039422 5.459978 6.747359 11.021168 2.763028 37 H 3.252522 6.374581 7.829929 10.138484 3.497047 38 H 3.751703 1.945939 4.034375 9.612803 1.929712 39 H 5.198541 3.498034 4.753679 11.357115 2.708862 40 H 7.576366 5.866061 5.271758 15.004214 4.724331 41 H 7.518579 5.170313 5.458699 13.820470 4.711520 42 H 6.401220 3.227051 2.154068 12.969358 3.907834 43 H 3.358744 7.255679 8.681538 7.738356 5.765999 44 H 7.142045 2.102564 2.149592 12.017219 4.873372 45 H 4.093716 8.330632 10.071046 5.636205 7.081814 46 H 2.451907 5.724621 7.913653 5.653692 4.736417 47 H 5.836860 9.731901 11.644282 3.490803 8.861386 48 H 4.845710 7.640572 9.859542 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401647 5.991368 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525292 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135779 26 C 6.153826 6.678333 8.287731 6.582858 4.722097 27 C 5.200117 5.759653 6.970129 5.365716 4.115426 28 C 7.343974 7.804664 9.381879 7.655480 5.970183 29 C 6.561703 7.031615 8.235466 6.632379 5.500953 30 C 7.521939 7.961405 9.361824 7.679715 6.298334 31 C 8.895119 9.283984 10.655550 8.982841 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845157 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968736 2.862451 3.710866 6.238010 5.567077 43 H 4.949706 5.363117 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865951 8.569701 6.883042 4.849195 46 H 4.546127 5.144310 6.109910 4.615898 3.708378 47 H 8.285434 8.716944 10.374165 8.627445 6.868295 48 H 7.026933 7.458835 8.474962 6.967885 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091337 6.838645 4.145977 4.710844 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081842 7.278759 5.196786 4.729751 26 C 9.105949 9.076191 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292106 10.056604 3.777494 11.648704 11.439539 29 C 9.368404 8.618607 3.758438 10.645420 9.979152 30 C 10.413023 9.855469 4.267171 11.730549 11.230191 31 C 11.752563 11.064293 5.695749 13.053175 12.426114 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610845 5.446873 5.718831 34 H 2.909497 4.161984 4.710925 4.189727 5.156944 35 H 4.552308 3.809458 4.074758 5.574075 4.968764 36 H 3.364315 2.985234 5.339778 4.150930 3.836323 37 H 4.554220 4.615819 4.323930 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346049 4.591610 7.107777 3.979094 5.090573 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482121 4.606843 7.994549 5.956906 5.141095 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273097 6.486968 2.665758 8.524211 7.850018 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695553 8.687899 4.628097 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711864 8.834450 0.000000 24 C 7.857930 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229560 7.998834 0.000000 26 C 8.954552 3.030227 11.058678 1.403573 9.168596 27 C 7.979789 3.768085 9.669155 1.403586 7.765817 28 C 10.001059 4.411828 12.147704 2.425106 10.003195 29 C 9.135299 4.951213 10.891636 2.425923 8.729822 30 C 10.085402 5.212707 12.075194 2.799659 9.806328 31 C 11.320488 6.617608 13.334538 4.228263 10.891844 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628409 3.889822 34 H 2.645932 4.495236 5.140690 5.978547 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961852 5.803232 4.323606 6.375080 6.415183 37 H 6.875983 4.698003 5.949085 5.370871 7.496779 38 H 3.671570 5.579670 5.076559 5.535317 3.129970 39 H 4.555894 7.206188 3.375134 7.309504 4.105555 40 H 4.635724 8.529856 2.164046 9.964686 5.930755 41 H 5.521443 9.389664 2.146654 9.745894 5.205957 42 H 1.080770 6.920713 4.803148 8.245153 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478674 5.778039 8.577855 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572898 46 H 7.321221 4.028628 8.747727 2.148060 6.997962 47 H 10.884304 5.077076 13.148075 3.409861 10.945897 48 H 9.437072 5.892747 11.026522 3.411013 8.802547 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729714 4.906742 6.822995 6.145793 7.004457 34 H 7.021969 6.424154 8.241425 7.736860 8.559427 35 H 6.186998 4.660419 7.124841 5.841008 6.979145 36 H 7.660834 6.339998 8.715109 7.573962 8.679949 37 H 6.510590 5.574494 7.607200 6.818776 7.744345 38 H 6.873967 5.161455 7.720610 6.237174 7.446342 39 H 8.703658 6.880741 9.574879 7.945428 9.240759 40 H 11.149287 10.189558 12.374640 11.513541 12.544626 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277098 8.527534 10.405601 9.741042 10.619105 43 H 2.927947 4.311003 4.259808 5.312148 5.292813 44 H 9.750281 8.194463 10.476579 9.039924 10.153705 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319155 3.301867 0.000000 34 H 9.922267 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287972 4.726966 0.000000 36 H 9.954872 2.501473 4.742704 4.520646 1.775697 37 H 9.050305 2.484130 4.905696 4.855743 1.774315 38 H 8.611337 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489774 40 H 13.894239 4.521065 6.126064 4.663045 6.454483 41 H 12.859140 5.806977 6.570258 6.160508 5.525877 42 H 11.902052 4.726171 3.641575 2.544433 6.711307 43 H 6.626889 5.172553 4.590397 5.260759 5.933793 44 H 11.144850 6.857485 4.779711 5.184143 7.047406 45 H 4.583158 6.842913 5.942490 7.045524 6.646672 46 H 4.597876 5.562343 4.407759 5.911522 3.817295 47 H 2.673530 8.957458 7.718428 9.087701 8.140893 48 H 2.673378 8.041152 6.631904 8.262772 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963722 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195788 7.015672 4.496996 5.225843 4.232036 43 H 6.849298 5.675186 6.556673 8.260946 9.374987 44 H 7.091291 8.242620 3.648784 4.462441 6.722092 45 H 7.969809 6.712228 7.409279 9.222959 11.206603 46 H 5.513256 4.975193 4.239818 5.852972 9.414981 47 H 9.700039 8.515753 8.756413 10.637373 13.289668 48 H 7.821482 7.238544 6.321531 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411258 4.166685 9.274848 0.000000 45 H 11.589526 9.336322 2.281890 10.236940 0.000000 46 H 8.334112 7.931650 4.777179 7.398109 4.298749 47 H 13.104854 11.244253 4.716771 11.428430 2.459644 48 H 10.351439 10.131994 6.331946 8.992242 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058022033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515373327 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2266 83. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001237 -0.000001688 -0.000001314 2 9 0.000000818 -0.000001164 0.000001012 3 9 -0.000000652 0.000000895 0.000002575 4 8 -0.000000515 0.000000753 0.000000586 5 7 0.000000276 -0.000000461 0.000002285 6 7 0.000000147 -0.000000185 -0.000001399 7 7 -0.000000134 0.000000215 0.000002579 8 7 0.000000246 -0.000000525 0.000004007 9 7 -0.000000811 0.000001130 -0.000003244 10 6 -0.000000099 0.000000062 0.000000532 11 6 0.000000137 -0.000000250 -0.000000632 12 6 0.000000485 -0.000000736 0.000001160 13 6 -0.000000226 0.000000256 0.000001133 14 6 -0.000000385 0.000000572 -0.000001232 15 6 0.000000419 -0.000000589 -0.000001102 16 6 0.000000228 -0.000000306 0.000001162 17 6 -0.000000734 0.000001099 0.000001496 18 6 0.000000540 -0.000000672 -0.000001763 19 6 0.000000102 -0.000000148 0.000001777 20 6 -0.000000944 0.000001333 0.000001916 21 6 0.000000571 -0.000000883 0.000003096 22 6 0.000001067 -0.000001544 -0.000001853 23 6 -0.000000522 0.000000671 0.000002173 24 6 0.000000228 -0.000000307 -0.000002125 25 6 -0.000000114 0.000000230 0.000003544 26 6 0.000000514 -0.000000766 -0.000002701 27 6 -0.000000362 0.000000519 -0.000001803 28 6 0.000000317 -0.000000399 -0.000002973 29 6 -0.000000666 0.000000920 -0.000002154 30 6 -0.000000345 0.000000428 -0.000002682 31 6 -0.000000441 0.000000885 -0.000003069 32 1 0.000000508 -0.000000710 -0.000000567 33 1 0.000000557 -0.000000783 0.000000855 34 1 0.000000922 -0.000001289 0.000001065 35 1 -0.000000727 0.000001039 -0.000001276 36 1 -0.000000565 0.000000827 -0.000000872 37 1 -0.000000225 0.000000348 -0.000002031 38 1 -0.000000580 0.000000799 0.000001254 39 1 -0.000001138 0.000001589 0.000001279 40 1 0.000000436 -0.000000637 0.000001905 41 1 -0.000001416 0.000001981 0.000002175 42 1 0.000001022 -0.000001448 0.000002956 43 1 0.000001465 -0.000002078 -0.000002147 44 1 -0.000000546 0.000000723 0.000004107 45 1 0.000001033 -0.000001413 -0.000002939 46 1 -0.000000619 0.000000892 -0.000001389 47 1 0.000000576 -0.000000753 -0.000003448 48 1 -0.000001082 0.000001570 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004107 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000019 Search for a local minimum. Step number 230 out of a maximum of 270 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 230 DE= -3.59D-11 DEPred=-1.85D-12 R= 1.95D+01 Trust test= 1.95D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.80001583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00001 -0.00001 1.06779 D12 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13577 D13 1.94646 -0.00000 0.00000 -0.00001 -0.00001 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00001 -0.00001 -2.25699 D15 -0.18900 -0.00000 0.00000 -0.00001 -0.00001 -0.18901 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D19 0.15651 -0.00000 0.00000 0.00001 0.00001 0.15651 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00001 -0.00001 1.22204 D32 -3.01103 -0.00000 0.00000 -0.00001 -0.00001 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84856 -0.00000 0.00000 -0.00001 -0.00001 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16988 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95571 0.00000 0.00000 -0.00001 -0.00001 -2.95571 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07510 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03897 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87956 D64 -1.25060 -0.00000 0.00000 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0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D92 -2.95031 -0.00000 0.00000 -0.00002 -0.00002 -2.95033 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.817900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634588 2.626972 2 9 0 -3.562402 -1.015001 1.752418 3 9 0 -6.953958 -0.905617 -1.479332 4 8 0 -0.769885 0.274435 -1.204628 5 7 0 -2.137356 1.986086 0.763356 6 7 0 1.555960 -1.068996 0.257763 7 7 0 -1.854328 2.696425 -0.350203 8 7 0 -3.725118 3.485990 0.631381 9 7 0 8.612484 0.930541 -1.744898 10 6 0 -1.497533 -0.216570 -0.102427 11 6 0 -0.873331 -1.583183 0.304558 12 6 0 -1.380414 0.793587 1.067054 13 6 0 -2.971690 -0.418608 -0.466269 14 6 0 -0.802348 -2.536695 -0.889503 15 6 0 0.488940 -1.406930 0.914056 16 6 0 -3.934269 -0.801760 0.468429 17 6 0 -3.417881 -0.209599 -1.772299 18 6 0 2.655415 -0.964862 1.078217 19 6 0 -5.274555 -0.972020 0.160022 20 6 0 -4.752570 -0.369362 -2.133836 21 6 0 -3.259363 2.458854 1.324985 22 6 0 2.411237 -1.234794 2.402464 23 6 0 -5.660625 -0.748170 -1.155031 24 6 0 3.942458 -0.572231 0.492001 25 6 0 -2.835259 3.584358 -0.383843 26 6 0 5.139128 -0.645832 1.221783 27 6 0 3.981916 -0.108072 -0.832027 28 6 0 6.341866 -0.258888 0.652611 29 6 0 5.179305 0.280035 -1.412980 30 6 0 6.366937 0.207626 -0.670676 31 6 0 7.604553 0.605890 -1.262794 32 1 0 -1.531692 -2.009322 1.068487 33 1 0 -0.329687 1.063322 1.196408 34 1 0 -1.763218 0.383644 2.000271 35 1 0 -0.133372 -2.135603 -1.652293 36 1 0 -1.793938 -2.674855 -1.328523 37 1 0 -0.424945 -3.511906 -0.571104 38 1 0 -0.984561 1.224261 -1.279139 39 1 0 -2.686334 0.080447 -2.518306 40 1 0 -5.988808 -1.266224 0.920303 41 1 0 -5.089207 -0.205164 -3.151716 42 1 0 -3.685214 2.035948 2.223799 43 1 0 3.094480 -1.210498 3.240059 44 1 0 -2.900085 4.327749 -1.166258 45 1 0 5.136998 -1.019433 2.240752 46 1 0 3.056249 -0.054360 -1.394955 47 1 0 7.263715 -0.320139 1.221973 48 1 0 5.202761 0.640899 -2.436302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546379 4.266722 6.301646 0.000000 5 N 4.998362 3.466341 6.049070 2.944942 0.000000 6 N 2.562184 5.332404 8.686938 3.058259 4.819723 7 N 5.870427 4.594912 6.344751 2.787847 1.350815 8 N 7.094308 4.641349 5.845231 4.734808 2.188177 9 N 9.345412 12.815779 15.676610 9.420786 11.088938 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395639 3.814175 12 C 3.593832 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952706 4.112566 6.391449 2.828924 4.996973 15 C 1.749286 4.155698 7.834306 2.983362 4.293331 16 C 5.234480 1.353656 3.594869 3.737732 3.329859 17 C 6.232847 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254462 9.944074 4.298827 5.637187 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883526 3.513146 5.730087 4.167508 1.340835 22 C 1.712617 6.012921 10.143154 5.040676 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622835 11.078320 5.079524 6.601723 25 C 7.016872 5.123129 6.190610 3.986859 2.087489 26 C 4.703081 8.725507 12.393798 6.453743 7.751410 27 C 4.966722 8.026120 10.984007 4.781710 6.661548 28 C 6.077430 9.993788 13.481186 7.369584 8.772079 29 C 6.285473 9.386922 12.191237 5.952840 7.821801 30 C 6.759674 10.293588 13.391769 7.157080 8.805814 31 C 8.184273 11.679882 14.638366 8.381196 10.045646 32 H 2.797566 2.362249 6.091840 3.311034 4.052557 33 H 3.242705 3.883171 7.410619 2.565363 2.075257 34 H 3.292172 2.292314 6.380722 3.357084 2.058581 35 H 4.400372 4.960449 6.932761 2.532555 5.180697 36 H 4.822501 3.921068 5.456991 3.124475 5.120377 37 H 3.893431 4.634321 7.088415 3.854441 5.911095 38 H 5.145697 4.566169 6.341148 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331557 3.834337 40 H 6.972102 2.577397 2.611475 5.841756 5.043395 41 H 8.346440 5.199761 2.600923 4.762112 5.370549 42 H 5.779744 3.089591 5.748972 4.832823 2.128672 43 H 2.449532 6.823882 11.105706 6.074009 6.612436 44 H 7.958808 6.123913 6.627219 4.579147 3.128667 45 H 4.435732 8.713096 12.650818 6.959598 8.008249 46 H 4.892907 7.391571 10.046691 3.844949 5.982913 47 H 6.781245 10.861353 14.483855 8.413123 9.690672 48 H 7.109330 9.854717 12.292002 6.109322 8.119399 6 7 8 9 10 6 N 0.000000 7 N 5.116452 0.000000 8 N 6.984072 2.255388 0.000000 9 N 7.602850 10.705964 12.821600 0.000000 10 C 3.190640 2.945205 4.382871 10.306600 0.000000 11 C 2.483552 4.439157 5.825463 10.024957 1.556566 12 C 3.570219 2.419505 3.596731 10.381900 1.549781 13 C 4.631073 3.311404 4.125333 11.732355 1.531776 14 C 3.005324 5.364984 6.865013 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151338 4.295939 12.857710 2.570215 17 C 5.440478 3.593331 4.419213 12.084301 2.544848 18 C 1.375787 5.981904 7.792364 6.859242 4.381876 19 C 6.831902 5.041405 4.743077 14.145611 3.860761 20 C 6.782830 4.580416 4.854464 13.433752 3.839953 21 C 6.063994 2.199277 1.324018 12.357211 3.507056 22 C 2.314894 6.420802 7.942127 7.768189 4.752866 23 C 7.360571 5.196237 4.986538 14.383589 4.326882 24 C 2.448881 6.707916 8.676422 5.391770 5.483917 25 C 6.430254 1.323549 1.353590 11.829879 4.039277 26 C 3.734635 7.908871 9.797723 4.832220 6.781082 27 C 2.827769 6.493003 8.628859 4.832619 5.528874 28 C 4.870018 8.770240 10.740983 3.509771 7.875789 29 C 4.211876 7.512685 9.682268 3.509992 6.822341 30 C 5.063325 8.595698 10.690771 2.592111 7.896375 31 C 6.457771 9.730035 11.842479 1.163507 9.212538 32 H 3.327924 4.925528 5.933012 10.929878 2.141534 33 H 2.997248 2.717271 4.209219 9.414421 2.165401 34 H 4.020378 3.298785 3.917584 11.044481 2.202768 35 H 2.764019 5.292034 7.051107 9.268214 2.818813 36 H 4.039418 5.459982 6.747346 11.021155 2.763029 37 H 3.252508 6.374583 7.829921 10.138453 3.497048 38 H 3.751712 1.945940 4.034371 9.612828 1.929712 39 H 5.198541 3.498034 4.753664 11.357116 2.708863 40 H 7.576370 5.866063 5.271745 15.004225 4.724330 41 H 7.518577 5.170313 5.458679 13.820467 4.711520 42 H 6.401240 3.227051 2.154068 12.969419 3.907827 43 H 3.358744 7.255669 8.681539 7.738360 5.765995 44 H 7.142061 2.102564 2.149591 12.017283 4.873369 45 H 4.093719 8.330623 10.071048 5.636205 7.081813 46 H 2.451903 5.724691 7.913725 5.653692 4.736440 47 H 5.836862 9.731911 11.644305 3.490802 8.861389 48 H 4.845707 7.640647 9.859626 3.491152 7.146759 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829219 4.486602 17 C 3.560169 3.635874 1.395881 3.610501 4.890128 18 C 3.665094 4.402293 5.860728 4.277699 2.217202 19 C 4.445805 4.370859 2.449836 4.852871 5.828858 20 C 4.740003 4.792660 2.440234 4.674394 6.151392 21 C 4.803382 2.523903 3.401636 5.991360 5.400270 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074035 5.063090 2.795242 5.183839 6.521674 24 C 4.924325 5.525315 6.981928 5.317975 3.577938 25 C 5.570147 3.465556 4.006138 6.469599 6.135780 26 C 6.153827 6.678345 8.287733 6.582859 4.722098 27 C 5.200115 5.759694 6.970139 5.365696 4.115424 28 C 7.343975 7.804683 9.381883 7.655476 5.970184 29 C 6.561701 7.031659 8.235477 6.632358 5.500952 30 C 7.521938 7.961439 9.361832 7.679702 6.298334 31 C 8.895119 9.284021 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187428 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075424 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744757 3.881856 2.131042 3.612733 4.906706 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623023 5.705320 3.426524 5.378737 7.006460 42 H 4.968730 2.862450 3.710852 6.237999 5.567081 43 H 4.949705 5.363113 7.152788 5.830725 3.498245 44 H 6.419514 4.448302 4.798231 7.183154 6.978520 45 H 6.339614 6.865950 8.569701 6.883052 4.849198 46 H 4.546124 5.144364 6.109924 4.615868 3.708375 47 H 8.285435 8.716957 10.374168 8.627445 6.868297 48 H 7.026930 7.458888 8.474976 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438137 4.091324 6.838663 4.145965 4.710830 22 C 6.647816 7.242808 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467749 9.231650 9.085136 25 C 4.601328 4.081833 7.278772 5.196781 4.729742 26 C 9.105954 9.076190 2.508231 10.472752 10.449034 27 C 8.052228 7.459987 2.478453 9.349482 8.834830 28 C 10.292113 10.056603 3.777494 11.648710 11.439537 29 C 9.368416 8.618611 3.758438 10.645430 9.979154 30 C 10.413034 9.855471 4.267171 11.730557 11.230191 31 C 11.752575 11.064296 5.695749 13.053184 12.426114 32 H 2.755114 3.855746 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610863 5.446873 5.718829 34 H 2.909500 4.161986 4.710941 4.189729 5.156946 35 H 4.552299 3.809448 4.074758 5.574063 4.968751 36 H 3.364304 2.985233 5.339776 4.150917 3.836318 37 H 4.554216 4.615817 4.323923 5.523069 5.571899 38 H 3.982403 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346033 4.591595 7.107797 3.979076 5.090555 43 H 7.566526 8.278670 2.219612 8.921000 9.547904 44 H 5.482117 4.606835 7.994560 5.956902 5.141086 45 H 9.245345 9.484005 2.740934 10.617538 10.833428 46 H 7.273111 6.486974 2.665757 8.524221 7.850021 47 H 11.233638 11.093888 4.655401 12.600035 12.476177 48 H 9.695568 8.687906 4.628097 10.914053 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711851 8.834451 0.000000 24 C 7.857961 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229553 7.998861 0.000000 26 C 8.954573 3.030227 11.058679 1.403573 9.168609 27 C 7.979845 3.768086 9.669159 1.403586 7.765872 28 C 10.001090 4.411828 12.147705 2.425106 10.003219 29 C 9.135361 4.951214 10.891640 2.425923 8.729886 30 C 10.085452 5.212708 12.075197 2.799659 9.806376 31 C 11.320545 6.617610 13.334542 4.228264 10.891900 32 H 4.797419 4.233919 4.856194 5.688926 5.924340 33 H 3.247621 3.774728 6.101612 4.628438 3.889821 34 H 2.645932 4.495238 5.140692 5.978571 4.132535 35 H 6.304366 4.871093 5.720381 4.863591 6.451908 36 H 5.961840 5.803234 4.323596 6.375074 6.415178 37 H 6.875976 4.698007 5.949080 5.370855 7.496776 38 H 3.671567 5.579659 5.076560 5.535326 3.129967 39 H 4.555882 7.206182 3.375134 7.309502 4.105545 40 H 4.635713 8.529861 2.164046 9.964693 5.930751 41 H 5.521428 9.389660 2.146654 9.745891 5.205947 42 H 1.080770 6.920721 4.803130 8.245186 3.149571 43 H 7.583071 1.081193 9.807264 2.945891 8.443051 44 H 3.134987 8.478668 5.778033 8.577880 1.081206 45 H 9.134330 2.739034 11.322260 2.164496 9.572892 46 H 7.321288 4.028629 8.747732 2.148060 6.998034 47 H 10.884327 5.077076 13.148076 3.409861 10.945913 48 H 9.437149 5.892749 11.026527 3.411013 8.802630 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729728 4.906794 6.823018 6.145847 7.004498 34 H 7.021982 6.424193 8.241445 7.736901 8.559460 35 H 6.187001 4.660398 7.124840 5.840986 6.979134 36 H 7.660835 6.339981 8.715107 7.573944 8.679939 37 H 6.510586 5.574458 7.607189 6.818738 7.744320 38 H 6.873967 5.161483 7.720617 6.237205 7.446361 39 H 8.703654 6.880743 9.574876 7.945430 9.240759 40 H 11.149293 10.189568 12.374648 11.513552 12.544635 41 H 11.132858 9.363528 12.047624 10.425976 11.728990 42 H 9.277121 8.527588 10.405634 9.741103 10.619156 43 H 2.927947 4.311007 4.259809 5.312152 5.292816 44 H 9.750292 8.194520 10.476602 9.039990 10.153754 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319199 3.301866 0.000000 34 H 9.922303 2.578394 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726968 0.000000 36 H 9.954859 2.501472 4.742707 4.520645 1.775697 37 H 9.050276 2.484131 4.905699 4.855745 1.774315 38 H 8.611360 4.033208 2.565754 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621862 3.489767 40 H 13.894249 4.521066 6.126064 4.663047 6.454471 41 H 12.859136 5.806980 6.570257 6.160509 5.525864 42 H 11.902110 4.726162 3.641578 2.544433 6.711297 43 H 6.626893 5.172554 4.590391 5.260759 5.933798 44 H 11.144908 6.857482 4.779710 5.184143 7.047401 45 H 4.583157 6.842917 5.942488 7.045526 6.646685 46 H 4.597876 5.562339 4.407826 5.911570 3.817260 47 H 2.673530 8.957459 7.718443 9.087715 8.140897 48 H 2.673378 8.041148 6.631968 8.262821 6.066131 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131077 4.670169 2.395804 0.000000 40 H 4.963708 6.182553 6.006875 4.954179 0.000000 41 H 4.503578 6.272914 4.732645 2.501317 4.303076 42 H 6.195771 7.015662 4.496992 5.225830 4.232019 43 H 6.849300 5.675192 6.556659 8.260939 9.374993 44 H 7.091287 8.242616 3.648783 4.462432 6.722089 45 H 7.969819 6.712240 7.409270 9.222954 11.206607 46 H 5.513231 4.975144 4.239862 5.852977 9.414992 47 H 9.700040 8.515749 8.756414 10.637369 13.289674 48 H 7.821457 7.238495 6.321573 7.909402 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990822 0.000000 43 H 10.432557 7.585278 0.000000 44 H 5.411248 4.166686 9.274838 0.000000 45 H 11.589522 9.336330 2.281886 10.236932 0.000000 46 H 8.334111 7.931713 4.777183 7.398182 4.298749 47 H 13.104849 11.244280 4.716771 11.428444 2.459644 48 H 10.351437 10.132067 6.331951 8.992330 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055511150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512862006 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2296 2031. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3345 2941. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001056 -0.000001684 -0.000001515 2 9 0.000000731 -0.000001162 0.000000947 3 9 -0.000000647 0.000000882 0.000002608 4 8 -0.000000527 0.000000663 0.000000410 5 7 0.000000530 -0.000000725 0.000002339 6 7 0.000000136 -0.000000056 -0.000001294 7 7 -0.000000234 0.000000205 0.000002627 8 7 0.000000471 -0.000000215 0.000003847 9 7 -0.000000857 0.000001165 -0.000003240 10 6 0.000000139 -0.000000081 0.000000686 11 6 0.000000158 -0.000000034 -0.000000538 12 6 0.000000590 -0.000000619 0.000001220 13 6 -0.000000163 0.000000315 0.000000878 14 6 -0.000000351 0.000000434 -0.000001289 15 6 0.000000519 -0.000000679 -0.000000928 16 6 0.000000116 -0.000000422 0.000001578 17 6 -0.000000893 0.000001091 0.000001326 18 6 0.000000277 -0.000000802 -0.000001945 19 6 0.000000139 -0.000000150 0.000001861 20 6 -0.000000995 0.000001309 0.000001999 21 6 0.000000614 -0.000000969 0.000002943 22 6 0.000001188 -0.000001557 -0.000001757 23 6 -0.000000451 0.000000782 0.000001886 24 6 0.000000344 -0.000000274 -0.000002059 25 6 -0.000000538 0.000000277 0.000003685 26 6 0.000000706 -0.000000775 -0.000002701 27 6 -0.000000396 0.000000623 -0.000002026 28 6 0.000000201 -0.000000493 -0.000002784 29 6 -0.000000711 0.000000895 -0.000002110 30 6 -0.000000349 0.000000496 -0.000002773 31 6 -0.000000416 0.000000829 -0.000003057 32 1 0.000000520 -0.000000689 -0.000000576 33 1 0.000000518 -0.000000766 0.000000893 34 1 0.000000867 -0.000001363 0.000001031 35 1 -0.000000710 0.000001064 -0.000001282 36 1 -0.000000575 0.000000834 -0.000000870 37 1 -0.000000246 0.000000379 -0.000002022 38 1 -0.000000581 0.000000834 0.000001283 39 1 -0.000001084 0.000001572 0.000001332 40 1 0.000000416 -0.000000643 0.000001939 41 1 -0.000001413 0.000001973 0.000002193 42 1 0.000000974 -0.000001425 0.000003004 43 1 0.000001530 -0.000002053 -0.000002130 44 1 -0.000000513 0.000000707 0.000004098 45 1 0.000001011 -0.000001437 -0.000002945 46 1 -0.000000589 0.000000901 -0.000001374 47 1 0.000000589 -0.000000762 -0.000003446 48 1 -0.000001102 0.000001604 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004098 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000057 Search for a local minimum. Step number 231 out of a maximum of 270 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 231 DE= 5.55D-11 DEPred=-4.82D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.10832571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006010 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.417720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634659 2.626962 2 9 0 -3.562392 -1.014968 1.752436 3 9 0 -6.953981 -0.905587 -1.479279 4 8 0 -0.769889 0.274379 -1.204667 5 7 0 -2.137309 1.986083 0.763310 6 7 0 1.555946 -1.069007 0.257763 7 7 0 -1.854290 2.696397 -0.350268 8 7 0 -3.725030 3.486033 0.631353 9 7 0 8.612445 0.930665 -1.744851 10 6 0 -1.497530 -0.216597 -0.102447 11 6 0 -0.873341 -1.583210 0.304556 12 6 0 -1.380383 0.793577 1.067017 13 6 0 -2.971694 -0.418621 -0.466269 14 6 0 -0.802365 -2.536739 -0.889493 15 6 0 0.488931 -1.406963 0.914053 16 6 0 -3.934270 -0.801742 0.468447 17 6 0 -3.417896 -0.209630 -1.772297 18 6 0 2.655403 -0.964889 1.078217 19 6 0 -5.274561 -0.971986 0.160058 20 6 0 -4.752593 -0.369378 -2.133818 21 6 0 -3.259287 2.458894 1.324960 22 6 0 2.411232 -1.234854 2.402458 23 6 0 -5.660642 -0.748153 -1.154996 24 6 0 3.942442 -0.572231 0.492008 25 6 0 -2.835197 3.584358 -0.383898 26 6 0 5.139119 -0.645881 1.221773 27 6 0 3.981886 -0.107993 -0.831994 28 6 0 6.341852 -0.258907 0.652611 29 6 0 5.179271 0.280143 -1.412936 30 6 0 6.366910 0.207687 -0.670647 31 6 0 7.604520 0.605984 -1.262755 32 1 0 -1.531707 -2.009333 1.068489 33 1 0 -0.329651 1.063296 1.196359 34 1 0 -1.763187 0.383652 2.000242 35 1 0 -0.133378 -2.135667 -1.652283 36 1 0 -1.793955 -2.674889 -1.328517 37 1 0 -0.424979 -3.511951 -0.571078 38 1 0 -0.984553 1.224208 -1.279189 39 1 0 -2.686352 0.080392 -2.518317 40 1 0 -5.988810 -1.266166 0.920351 41 1 0 -5.089238 -0.205193 -3.151697 42 1 0 -3.685127 2.036017 2.223793 43 1 0 3.094479 -1.210570 3.240051 44 1 0 -2.900022 4.327738 -1.166324 45 1 0 5.136998 -1.019547 2.240718 46 1 0 3.056213 -0.054245 -1.394908 47 1 0 7.263707 -0.320196 1.221959 48 1 0 5.202717 0.641069 -2.436237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686024 0.000000 4 O 4.546410 4.266725 6.301645 0.000000 5 N 4.998396 3.466344 6.049074 2.944944 0.000000 6 N 2.562184 5.332387 8.686938 3.058251 4.819677 7 N 5.870469 4.594911 6.344746 2.787847 1.350815 8 N 7.094338 4.641368 5.845273 4.734822 2.188177 9 N 9.345410 12.815739 15.676606 9.420760 11.088823 10 C 3.816038 2.888190 5.669501 1.409044 2.451663 11 C 2.840376 3.106485 6.373023 2.395640 3.814174 12 C 3.593865 2.915784 6.358913 2.408903 1.444730 13 C 4.998085 2.372173 4.137866 2.423515 2.826777 14 C 3.952688 4.112581 6.391470 2.828918 4.996975 15 C 1.749284 4.155690 7.834307 2.983373 4.293323 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232857 3.618452 3.615814 2.751074 3.590315 18 C 2.536819 6.254442 9.944072 4.298833 5.637153 19 C 6.553960 2.338597 2.347826 4.869083 4.353899 20 C 7.393725 4.115377 2.358401 4.140008 4.558646 21 C 5.883553 3.513164 5.730118 4.167519 1.340834 22 C 1.712618 6.012907 10.143151 5.040701 5.809515 23 C 7.505220 3.595414 1.342636 4.996749 4.854876 24 C 3.975863 7.622809 11.078318 5.079519 6.601662 25 C 7.016910 5.123137 6.190626 3.986868 2.087490 26 C 4.703081 8.725487 12.393797 6.453749 7.751376 27 C 4.966720 8.026083 10.984003 4.781680 6.661433 28 C 6.077429 9.993763 13.481185 7.369582 8.772024 29 C 6.285472 9.386882 12.191233 5.952808 7.821676 30 C 6.759672 10.293554 13.391766 7.157061 8.805718 31 C 8.184270 11.679845 14.638364 8.381173 10.045538 32 H 2.797561 2.362250 6.091834 3.311034 4.052559 33 H 3.242747 3.883171 7.410620 2.565370 2.075258 34 H 3.292198 2.292310 6.380717 3.357085 2.058581 35 H 4.400353 4.960465 6.932795 2.532554 5.180700 36 H 4.822487 3.921094 5.457017 3.124457 5.120380 37 H 3.893399 4.634328 7.088429 3.854439 5.911095 38 H 5.145733 4.566170 6.341146 0.976631 2.465989 39 H 6.426544 4.495174 4.501601 2.331553 3.834342 40 H 6.972094 2.577397 2.611474 5.841756 5.043397 41 H 8.346446 5.199761 2.600923 4.762110 5.370555 42 H 5.779764 3.089620 5.749016 4.832837 2.128672 43 H 2.449534 6.823869 11.105703 6.074038 6.612446 44 H 7.958849 6.123920 6.627233 4.579154 3.128668 45 H 4.435731 8.713083 12.650816 6.959614 8.008251 46 H 4.892905 7.391528 10.046686 3.844899 5.982768 47 H 6.781244 10.861332 14.483854 8.413127 9.690634 48 H 7.109328 9.854672 12.291998 6.109276 8.119244 6 7 8 9 10 6 N 0.000000 7 N 5.116413 0.000000 8 N 6.984030 2.255387 0.000000 9 N 7.602850 10.705850 12.821449 0.000000 10 C 3.190622 2.945204 4.382886 10.306566 0.000000 11 C 2.483552 4.439154 5.825474 10.024958 1.556564 12 C 3.570174 2.419506 3.596733 10.381812 1.549781 13 C 4.631064 3.311402 4.125362 11.732333 1.531777 14 C 3.005340 5.364981 6.865037 10.069418 2.546714 15 C 1.297479 4.891498 6.463652 8.861476 2.529085 16 C 5.500753 4.151335 4.295968 12.857682 2.570217 17 C 5.440477 3.593329 4.419252 12.084293 2.544849 18 C 1.375787 5.981882 7.792324 6.859241 4.381867 19 C 6.831895 5.041400 4.743111 14.145589 3.860762 20 C 6.782832 4.580412 4.854508 13.433750 3.839953 21 C 6.063948 2.199276 1.324018 12.357073 3.507069 22 C 2.314894 6.420819 7.942122 7.768185 4.752874 23 C 7.360569 5.196231 4.986579 14.383580 4.326882 24 C 2.448881 6.707865 8.676349 5.391769 5.483898 25 C 6.430216 1.323550 1.353589 11.829742 4.039286 26 C 3.734632 7.908851 9.797676 4.832220 6.781073 27 C 2.827773 6.492890 8.628729 4.832618 5.528836 28 C 4.870017 8.770196 10.740910 3.509772 7.875774 29 C 4.211879 7.512558 9.682118 3.509990 6.822301 30 C 5.063326 8.595607 10.690650 2.592111 7.896346 31 C 6.457772 9.729931 11.842340 1.163507 9.212506 32 H 3.327926 4.925528 5.933026 10.929881 2.141532 33 H 2.997192 2.717278 4.209214 9.414318 2.165402 34 H 4.020335 3.298786 3.917583 11.044396 2.202765 35 H 2.764029 5.292033 7.051132 9.268246 2.818817 36 H 4.039428 5.459974 6.747377 11.021185 2.763026 37 H 3.252540 6.374580 7.829940 10.138522 3.497047 38 H 3.751693 1.945939 4.034382 9.612772 1.929711 39 H 5.198542 3.498034 4.753700 11.357114 2.708861 40 H 7.576361 5.866057 5.271776 15.004201 4.724332 41 H 7.518582 5.170311 5.458725 13.820475 4.711521 42 H 6.401195 3.227051 2.154067 12.969280 3.907844 43 H 3.358744 7.255694 8.681537 7.738352 5.766006 44 H 7.142026 2.102564 2.149592 12.017142 4.873376 45 H 4.093713 8.330640 10.071040 5.636207 7.081815 46 H 2.451911 5.724539 7.913568 5.653691 4.736390 47 H 5.836859 9.731886 11.644249 3.490804 8.861380 48 H 4.845713 7.640483 9.859441 3.491150 7.146710 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061296 0.000000 15 C 1.502776 2.891386 3.854612 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829235 4.486598 17 C 3.560169 3.635875 1.395881 3.610510 4.890131 18 C 3.665093 4.402261 5.860722 4.277704 2.217201 19 C 4.445808 4.370859 2.449836 4.852890 5.828855 20 C 4.740005 4.792661 2.440234 4.674408 6.151396 21 C 4.803391 2.523904 3.401662 5.991379 5.400262 22 C 3.912923 4.502697 6.154001 4.781114 2.437255 23 C 5.074037 5.063090 2.795241 5.183858 6.521674 24 C 4.924325 5.525263 6.981917 5.317991 3.577938 25 C 5.570153 3.465558 4.006153 6.469611 6.135780 26 C 6.153824 6.678316 8.287728 6.582859 4.722096 27 C 5.200119 5.759601 6.970116 5.365741 4.115427 28 C 7.343973 7.804638 9.381873 7.655485 5.970182 29 C 6.561705 7.031561 8.235453 6.632405 5.500954 30 C 7.521939 7.961363 9.361814 7.679731 6.298334 31 C 8.895120 9.283939 10.655539 8.982859 7.708571 32 H 1.094815 2.806992 2.638069 2.154946 2.114161 33 H 2.845155 1.092482 3.455547 4.187421 2.617624 34 H 2.745126 1.088800 2.861435 4.219292 3.075409 35 H 2.163787 4.186894 3.522912 1.090987 2.739409 36 H 2.169382 4.235550 2.687245 1.093196 3.442140 37 H 2.165134 4.704650 4.008171 1.093090 2.733464 38 H 3.225246 2.418018 2.703416 3.785469 3.728878 39 H 3.744755 3.881856 2.131041 3.612734 4.906711 40 H 5.162145 5.049916 3.426957 5.638183 6.479274 41 H 5.623025 5.705322 3.426524 5.378751 7.006465 42 H 4.968743 2.862452 3.710885 6.238026 5.567072 43 H 4.949706 5.363122 7.152793 5.830716 3.498245 44 H 6.419519 4.448303 4.798243 7.183164 6.978522 45 H 6.339606 6.865948 8.569701 6.883032 4.849191 46 H 4.546131 5.144246 6.109894 4.615934 3.708381 47 H 8.285432 8.716926 10.374162 8.627446 6.868294 48 H 7.026936 7.458770 8.474946 6.967918 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619835 6.751356 0.000000 19 C 1.385809 2.786106 7.982944 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438163 4.091354 6.838620 4.145994 4.710863 22 C 6.647809 7.242817 1.373360 8.010547 8.523334 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880089 7.709289 1.467750 9.231638 9.085138 25 C 4.601340 4.081854 7.278744 5.196793 4.729763 26 C 9.105942 9.076193 2.508231 10.472742 10.449039 27 C 8.052202 7.459978 2.478454 9.349463 8.834828 28 C 10.292097 10.056605 3.777494 11.648697 11.439541 29 C 9.368388 8.618602 3.758438 10.645409 9.979151 30 C 10.413010 9.855466 4.267171 11.730539 11.230192 31 C 11.752550 11.064290 5.695749 13.053165 12.426114 32 H 2.755110 3.855737 4.315419 3.988771 4.828906 33 H 4.123288 4.468838 3.610823 5.446873 5.718832 34 H 2.909494 4.161982 4.710905 4.189723 5.156942 35 H 4.552321 3.809472 4.074758 5.574091 4.968782 36 H 3.364328 2.985236 5.339780 4.150946 3.836330 37 H 4.554225 4.615821 4.323940 5.523081 5.571908 38 H 3.982403 2.867090 4.857858 5.029798 4.179477 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650902 1.083854 3.414734 41 H 3.846462 2.167060 8.857131 3.404415 1.084604 42 H 3.346071 4.591631 7.107749 3.979119 5.090598 43 H 7.566520 8.278680 2.219612 8.920992 9.547911 44 H 5.482126 4.606853 7.994536 5.956912 5.141105 45 H 9.245338 9.484011 2.740932 10.617531 10.833433 46 H 7.273080 6.486961 2.665758 8.524199 7.850015 47 H 11.233626 11.093892 4.655401 12.600025 12.476182 48 H 9.695535 8.687892 4.628098 10.914029 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852704 0.000000 23 C 4.711883 8.834449 0.000000 24 C 7.857889 2.536433 9.744885 0.000000 25 C 2.089669 7.649418 5.229568 7.998802 0.000000 26 C 8.954524 3.030227 11.058676 1.403574 9.168578 27 C 7.979721 3.768083 9.669151 1.403586 7.765750 28 C 10.001018 4.411827 12.147702 2.425105 10.003163 29 C 9.135222 4.951211 10.891631 2.425922 8.729745 30 C 10.085338 5.212705 12.075190 2.799658 9.806269 31 C 11.320417 6.617607 13.334535 4.228262 10.891777 32 H 4.797432 4.233917 4.856188 5.688927 5.924347 33 H 3.247614 3.774733 6.101613 4.628373 3.889823 34 H 2.645931 4.495232 5.140687 5.978518 4.132535 35 H 6.304385 4.871081 5.720413 4.863602 6.451923 36 H 5.961868 5.803229 4.323620 6.375086 6.415190 37 H 6.875991 4.697998 5.949092 5.370892 7.496785 38 H 3.671574 5.579684 5.076557 5.535306 3.129974 39 H 4.555909 7.206196 3.375134 7.309506 4.105567 40 H 4.635739 8.529849 2.164046 9.964677 5.930760 41 H 5.521462 9.389670 2.146654 9.745899 5.205969 42 H 1.080770 6.920701 4.803174 8.245110 3.149570 43 H 7.583065 1.081193 9.807263 2.945889 8.443068 44 H 3.134987 8.478682 5.778046 8.577824 1.081206 45 H 9.134317 2.739036 11.322258 2.164496 9.572901 46 H 7.321140 4.028626 8.747721 2.148060 6.997878 47 H 10.884271 5.077076 13.148074 3.409861 10.945875 48 H 9.436980 5.892745 11.026517 3.411013 8.802449 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134055 8.076501 7.512416 8.386174 33 H 5.729693 4.906678 6.822964 6.145727 7.004406 34 H 7.021950 6.424106 8.241398 7.736809 8.559386 35 H 6.186994 4.660443 7.124842 5.841033 6.979159 36 H 7.660833 6.340018 8.715113 7.573983 8.679963 37 H 6.510596 5.574538 7.607215 6.818822 7.744378 38 H 6.873966 5.161421 7.720602 6.237137 7.446318 39 H 8.703663 6.880739 9.574883 7.945426 9.240760 40 H 11.149279 10.189547 12.374631 11.513528 12.544614 41 H 11.132868 9.363534 12.047634 10.425983 11.728999 42 H 9.277065 8.527467 10.405556 9.740967 10.619040 43 H 2.927947 4.311000 4.259806 5.312144 5.292809 44 H 9.750266 8.194397 10.476549 9.039846 10.153647 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319101 3.301869 0.000000 34 H 9.922223 2.578395 1.778530 0.000000 35 H 8.218482 3.061680 4.287965 4.726963 0.000000 36 H 9.954887 2.501475 4.742701 4.520647 1.775697 37 H 9.050341 2.484127 4.905692 4.855739 1.774316 38 H 8.611309 4.033207 2.565761 3.473827 3.486037 39 H 10.380498 4.308751 4.507655 4.621858 3.489786 40 H 13.894226 4.521064 6.126064 4.663042 6.454499 41 H 12.859145 5.806972 6.570261 6.160506 5.525895 42 H 11.901980 4.726182 3.641569 2.544433 6.711321 43 H 6.626885 5.172552 4.590404 5.260759 5.933785 44 H 11.144781 6.857488 4.779713 5.184144 7.047416 45 H 4.583158 6.842910 5.942488 7.045519 6.646656 46 H 4.597876 5.562347 4.407679 5.911464 3.817335 47 H 2.673531 8.957457 7.718406 9.087680 8.140889 48 H 2.673378 8.041156 6.631826 8.262712 6.066197 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982527 4.821384 0.000000 39 H 3.131065 4.670168 2.395803 0.000000 40 H 4.963740 6.182566 6.006873 4.954178 0.000000 41 H 4.503585 6.272923 4.732643 2.501318 4.303077 42 H 6.195811 7.015684 4.497001 5.225862 4.232060 43 H 6.849294 5.675178 6.556690 8.260956 9.374980 44 H 7.091296 8.242626 3.648788 4.462453 6.722096 45 H 7.969799 6.712217 7.409289 9.222965 11.206596 46 H 5.513285 4.975252 4.239767 5.852967 9.414968 47 H 9.700038 8.515761 8.756411 10.637378 13.289659 48 H 7.821511 7.238602 6.321481 7.909393 11.838687 41 42 43 44 45 41 H 0.000000 42 H 5.990864 0.000000 43 H 10.432567 7.585259 0.000000 44 H 5.411269 4.166685 9.274860 0.000000 45 H 11.589530 9.336307 2.281894 10.236946 0.000000 46 H 8.334115 7.931573 4.777175 7.398024 4.298750 47 H 13.104860 11.244215 4.716771 11.428411 2.459645 48 H 10.351443 10.131906 6.331941 8.992140 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060236295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517588208 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2812 2471. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001442 -0.000001727 -0.000001090 2 9 0.000000970 -0.000001156 0.000001111 3 9 -0.000000594 0.000000929 0.000002553 4 8 -0.000000561 0.000000917 0.000000809 5 7 0.000000077 -0.000000120 0.000002027 6 7 0.000000019 -0.000000453 -0.000001385 7 7 -0.000000043 0.000000261 0.000002483 8 7 -0.000000123 -0.000000843 0.000004070 9 7 -0.000000693 0.000001094 -0.000003264 10 6 -0.000000276 0.000000295 0.000000345 11 6 0.000000242 -0.000000592 -0.000000667 12 6 0.000000307 -0.000000922 0.000001054 13 6 -0.000000146 0.000000210 0.000001531 14 6 -0.000000419 0.000000803 -0.000001118 15 6 0.000000279 -0.000000390 -0.000001503 16 6 0.000000382 -0.000000201 0.000000832 17 6 -0.000000704 0.000001141 0.000001481 18 6 0.000001020 -0.000000437 -0.000001545 19 6 -0.000000120 -0.000000137 0.000001551 20 6 -0.000000879 0.000001342 0.000001858 21 6 0.000000452 -0.000000633 0.000003361 22 6 0.000000956 -0.000001495 -0.000002039 23 6 -0.000000606 0.000000533 0.000002466 24 6 0.000000027 -0.000000379 -0.000002230 25 6 0.000000559 0.000000002 0.000003495 26 6 0.000000197 -0.000000756 -0.000002742 27 6 -0.000000326 0.000000337 -0.000001363 28 6 0.000000503 -0.000000263 -0.000003263 29 6 -0.000000612 0.000000973 -0.000002250 30 6 -0.000000323 0.000000312 -0.000002501 31 6 -0.000000536 0.000000964 -0.000003080 32 1 0.000000443 -0.000000747 -0.000000551 33 1 0.000000571 -0.000000818 0.000000779 34 1 0.000000977 -0.000001194 0.000001153 35 1 -0.000000758 0.000000999 -0.000001271 36 1 -0.000000592 0.000000806 -0.000000904 37 1 -0.000000196 0.000000289 -0.000002054 38 1 -0.000000563 0.000000742 0.000001207 39 1 -0.000001190 0.000001608 0.000001213 40 1 0.000000478 -0.000000625 0.000001884 41 1 -0.000001383 0.000001980 0.000002213 42 1 0.000001032 -0.000001561 0.000003028 43 1 0.000001390 -0.000002113 -0.000002149 44 1 -0.000000596 0.000000728 0.000004136 45 1 0.000001069 -0.000001390 -0.000002943 46 1 -0.000000660 0.000000896 -0.000001411 47 1 0.000000548 -0.000000741 -0.000003474 48 1 -0.000001041 0.000001535 -0.000001840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004136 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000109 Search for a local minimum. Step number 232 out of a maximum of 270 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 232 DE= 1.14D-11 DEPred=-2.42D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.52707129D-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: 0.34093 0.65907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003962 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 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0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.096639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634612 2.626969 2 9 0 -3.562399 -1.014990 1.752424 3 9 0 -6.953965 -0.905607 -1.479315 4 8 0 -0.769886 0.274416 -1.204640 5 7 0 -2.137340 1.986085 0.763340 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854315 2.696415 -0.350225 8 7 0 -3.725089 3.486004 0.631370 9 7 0 8.612471 0.930582 -1.744883 10 6 0 -1.497532 -0.216579 -0.102433 11 6 0 -0.873334 -1.583192 0.304558 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802354 -2.536710 -0.889499 15 6 0 0.488937 -1.406941 0.914056 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417885 -0.209609 -1.772298 18 6 0 2.655411 -0.964871 1.078217 19 6 0 -5.274557 -0.972008 0.160034 20 6 0 -4.752577 -0.369368 -2.133830 21 6 0 -3.259338 2.458867 1.324976 22 6 0 2.411235 -1.234814 2.402462 23 6 0 -5.660630 -0.748164 -1.155020 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835238 3.584358 -0.383862 26 6 0 5.139125 -0.645850 1.221779 27 6 0 3.981905 -0.108044 -0.832016 28 6 0 6.341862 -0.258896 0.652610 29 6 0 5.179293 0.280073 -1.412965 30 6 0 6.366928 0.207646 -0.670666 31 6 0 7.604542 0.605922 -1.262781 32 1 0 -1.531697 -2.009325 1.068489 33 1 0 -0.329675 1.063314 1.196392 34 1 0 -1.763208 0.383647 2.000261 35 1 0 -0.133374 -2.135624 -1.652289 36 1 0 -1.793944 -2.674866 -1.328520 37 1 0 -0.424956 -3.511921 -0.571095 38 1 0 -0.984558 1.224243 -1.279156 39 1 0 -2.686339 0.080428 -2.518310 40 1 0 -5.988809 -1.266204 0.920318 41 1 0 -5.089217 -0.205174 -3.151710 42 1 0 -3.685186 2.035971 2.223796 43 1 0 3.094480 -1.210521 3.240057 44 1 0 -2.900064 4.327745 -1.166281 45 1 0 5.136998 -1.019474 2.240739 46 1 0 3.056236 -0.054319 -1.394938 47 1 0 7.263713 -0.320161 1.221967 48 1 0 5.202745 0.640959 -2.436279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546389 4.266723 6.301646 0.000000 5 N 4.998373 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058256 4.819708 7 N 5.870441 4.594912 6.344749 2.787847 1.350815 8 N 7.094319 4.641355 5.845245 4.734813 2.188177 9 N 9.345412 12.815766 15.676608 9.420777 11.088900 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593844 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944073 4.298829 5.637176 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558642 21 C 5.883535 3.513152 5.730096 4.167512 1.340835 22 C 1.712618 6.012917 10.143153 5.040684 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622827 11.078319 5.079522 6.601703 25 C 7.016885 5.123132 6.190615 3.986862 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966721 8.026108 10.984005 4.781699 6.661509 28 C 6.077430 9.993780 13.481185 7.369583 8.772062 29 C 6.285473 9.386909 12.191235 5.952829 7.821759 30 C 6.759673 10.293577 13.391768 7.157074 8.805782 31 C 8.184272 11.679870 14.638365 8.381188 10.045610 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242719 3.883171 7.410619 2.565366 2.075257 34 H 3.292181 2.292312 6.380720 3.357084 2.058581 35 H 4.400365 4.960454 6.932772 2.532555 5.180698 36 H 4.822496 3.921076 5.456999 3.124469 5.120378 37 H 3.893420 4.634323 7.088420 3.854440 5.911095 38 H 5.145709 4.566170 6.341147 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779751 3.089600 5.748986 4.832827 2.128672 43 H 2.449533 6.823878 11.105706 6.074018 6.612440 44 H 7.958822 6.123916 6.627223 4.579149 3.128667 45 H 4.435732 8.713092 12.650817 6.959603 8.008252 46 H 4.892906 7.391556 10.046688 3.844931 5.982863 47 H 6.781245 10.861347 14.483855 8.413124 9.690661 48 H 7.109330 9.854702 12.292000 6.109306 8.119346 6 7 8 9 10 6 N 0.000000 7 N 5.116439 0.000000 8 N 6.984058 2.255388 0.000000 9 N 7.602850 10.705926 12.821550 0.000000 10 C 3.190634 2.945205 4.382876 10.306589 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381871 1.549781 13 C 4.631070 3.311403 4.125342 11.732348 1.531776 14 C 3.005329 5.364983 6.865021 10.069395 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151338 4.295948 12.857700 2.570216 17 C 5.440477 3.593330 4.419225 12.084298 2.544849 18 C 1.375787 5.981897 7.792351 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145604 3.860762 20 C 6.782830 4.580415 4.854478 13.433751 3.839953 21 C 6.063979 2.199277 1.324018 12.357165 3.507060 22 C 2.314894 6.420808 7.942126 7.768188 4.752869 23 C 7.360570 5.196235 4.986551 14.383585 4.326882 24 C 2.448881 6.707899 8.676398 5.391770 5.483910 25 C 6.430241 1.323550 1.353589 11.829833 4.039280 26 C 3.734634 7.908865 9.797709 4.832220 6.781079 27 C 2.827771 6.492964 8.628814 4.832619 5.528861 28 C 4.870018 8.770226 10.740960 3.509772 7.875784 29 C 4.211877 7.512641 9.682217 3.509991 6.822327 30 C 5.063325 8.595667 10.690731 2.592111 7.896365 31 C 6.457772 9.730000 11.842433 1.163507 9.212527 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414387 2.165401 34 H 4.020364 3.298785 3.917583 11.044453 2.202767 35 H 2.764023 5.292033 7.051115 9.268225 2.818814 36 H 4.039421 5.459979 6.747356 11.021165 2.763028 37 H 3.252519 6.374582 7.829927 10.138476 3.497047 38 H 3.751705 1.945939 4.034375 9.612809 1.929712 39 H 5.198541 3.498034 4.753675 11.357115 2.708862 40 H 7.576367 5.866061 5.271755 15.004217 4.724331 41 H 7.518578 5.170312 5.458694 13.820469 4.711520 42 H 6.401225 3.227051 2.154068 12.969374 3.907832 43 H 3.358744 7.255677 8.681539 7.738357 5.765998 44 H 7.142049 2.102564 2.149592 12.017235 4.873372 45 H 4.093717 8.330630 10.071047 5.636206 7.081814 46 H 2.451906 5.724638 7.913670 5.653692 4.736423 47 H 5.836861 9.731904 11.644288 3.490803 8.861387 48 H 4.845709 7.640591 9.859563 3.491151 7.146742 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795242 5.183845 6.521674 24 C 4.924325 5.525298 6.981924 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678336 8.287731 6.582858 4.722097 27 C 5.200117 5.759663 6.970131 5.365711 4.115425 28 C 7.343974 7.804669 9.381880 7.655479 5.970183 29 C 6.561703 7.031626 8.235468 6.632374 5.500953 30 C 7.521939 7.961414 9.361826 7.679712 6.298334 31 C 8.895119 9.283994 10.655552 8.982837 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865951 8.569701 6.883044 4.849195 46 H 4.546126 5.144323 6.109913 4.615891 3.708377 47 H 8.285434 8.716948 10.374166 8.627445 6.868296 48 H 7.026932 7.458848 8.474965 6.967878 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438145 4.091333 6.838649 4.145974 4.710840 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709289 1.467750 9.231646 9.085136 25 C 4.601332 4.081840 7.278763 5.196785 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449035 27 C 8.052219 7.459983 2.478453 9.349476 8.834829 28 C 10.292108 10.056603 3.777494 11.648706 11.439538 29 C 9.368407 8.618607 3.758438 10.645423 9.979152 30 C 10.413026 9.855469 4.267171 11.730551 11.230191 31 C 11.752567 11.064294 5.695749 13.053178 12.426114 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710929 4.189727 5.156944 35 H 4.552306 3.809455 4.074758 5.574072 4.968761 36 H 3.364312 2.985234 5.339777 4.150926 3.836322 37 H 4.554219 4.615818 4.323928 5.523073 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869913 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346045 4.591606 7.107782 3.979090 5.090568 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482120 4.606841 7.994552 5.956905 5.141092 45 H 9.245343 9.484007 2.740933 10.617536 10.833430 46 H 7.273100 6.486969 2.665758 8.524213 7.850018 47 H 11.233635 11.093889 4.655401 12.600032 12.476178 48 H 9.695557 8.687900 4.628098 10.914045 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857938 2.536434 9.744887 0.000000 25 C 2.089669 7.649412 5.229557 7.998841 0.000000 26 C 8.954558 3.030227 11.058678 1.403573 9.168600 27 C 7.979803 3.768085 9.669156 1.403586 7.765830 28 C 10.001067 4.411828 12.147704 2.425106 10.003201 29 C 9.135314 4.951213 10.891637 2.425923 8.729838 30 C 10.085414 5.212707 12.075194 2.799659 9.806340 31 C 11.320503 6.617609 13.334539 4.228263 10.891859 32 H 4.797424 4.233919 4.856193 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628417 3.889822 34 H 2.645932 4.495237 5.140690 5.978553 4.132535 35 H 6.304372 4.871089 5.720391 4.863595 6.451912 36 H 5.961849 5.803233 4.323603 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671569 5.579667 5.076559 5.535319 3.129969 39 H 4.555891 7.206187 3.375134 7.309503 4.105552 40 H 4.635721 8.529858 2.164046 9.964688 5.930754 41 H 5.521439 9.389663 2.146654 9.745893 5.205954 42 H 1.080770 6.920715 4.803143 8.245161 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443057 44 H 3.134987 8.478673 5.778037 8.577861 1.081206 45 H 9.134328 2.739035 11.322260 2.164496 9.572897 46 H 7.321237 4.028628 8.747728 2.148060 6.997979 47 H 10.884310 5.077076 13.148075 3.409861 10.945902 48 H 9.437091 5.892747 11.026523 3.411013 8.802567 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729718 4.906755 6.823001 6.145807 7.004468 34 H 7.021973 6.424164 8.241431 7.736870 8.559436 35 H 6.186998 4.660414 7.124840 5.841002 6.979142 36 H 7.660834 6.339994 8.715109 7.573957 8.679947 37 H 6.510589 5.574486 7.607197 6.818766 7.744339 38 H 6.873967 5.161461 7.720612 6.237181 7.446346 39 H 8.703657 6.880741 9.574878 7.945428 9.240758 40 H 11.149289 10.189561 12.374642 11.513544 12.544628 41 H 11.132861 9.363529 12.047626 10.425978 11.728992 42 H 9.277104 8.527548 10.405610 9.741057 10.619118 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750284 8.194477 10.476585 9.039940 10.153718 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319167 3.301867 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218463 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520645 1.775697 37 H 9.050298 2.484130 4.905697 4.855743 1.774315 38 H 8.611343 4.033207 2.565756 3.473827 3.486037 39 H 10.380497 4.308757 4.507653 4.621861 3.489773 40 H 13.894242 4.521065 6.126064 4.663045 6.454480 41 H 12.859138 5.806978 6.570258 6.160508 5.525874 42 H 11.902067 4.726169 3.641575 2.544433 6.711304 43 H 6.626890 5.172553 4.590396 5.260760 5.933794 44 H 11.144865 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842914 5.942490 7.045525 6.646675 46 H 4.597876 5.562342 4.407776 5.911534 3.817286 47 H 2.673531 8.957458 7.718432 9.087705 8.140894 48 H 2.673378 8.041151 6.631920 8.262784 6.066154 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131073 4.670169 2.395804 0.000000 40 H 4.963718 6.182557 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195783 7.015669 4.496995 5.225840 4.232032 43 H 6.849298 5.675187 6.556669 8.260945 9.374989 44 H 7.091290 8.242619 3.648784 4.462439 6.722091 45 H 7.969811 6.712231 7.409277 9.222957 11.206604 46 H 5.513250 4.975182 4.239828 5.852973 9.414984 47 H 9.700039 8.515752 8.756413 10.637372 13.289670 48 H 7.821476 7.238532 6.321541 7.909398 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990835 0.000000 43 H 10.432560 7.585273 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336325 2.281889 10.236938 0.000000 46 H 8.334111 7.931665 4.777180 7.398127 4.298749 47 H 13.104852 11.244260 4.716771 11.428434 2.459644 48 H 10.351438 10.132012 6.331947 8.992264 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057052072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514403258 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2117 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2249 2164. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001213 -0.000001699 -0.000001352 2 9 0.000000793 -0.000001145 0.000000925 3 9 -0.000000684 0.000000891 0.000002576 4 8 -0.000000548 0.000000773 0.000000562 5 7 0.000000388 -0.000000512 0.000002217 6 7 0.000000169 -0.000000149 -0.000001355 7 7 -0.000000214 0.000000140 0.000002653 8 7 0.000000277 -0.000000384 0.000003894 9 7 -0.000000768 0.000001167 -0.000003262 10 6 -0.000000050 0.000000049 0.000000550 11 6 0.000000142 -0.000000202 -0.000000576 12 6 0.000000453 -0.000000667 0.000001148 13 6 -0.000000231 0.000000257 0.000001093 14 6 -0.000000382 0.000000537 -0.000001238 15 6 0.000000432 -0.000000609 -0.000001093 16 6 0.000000279 -0.000000341 0.000001329 17 6 -0.000000771 0.000001096 0.000001464 18 6 0.000000469 -0.000000708 -0.000001752 19 6 0.000000109 -0.000000146 0.000001814 20 6 -0.000000933 0.000001331 0.000001919 21 6 0.000000647 -0.000000918 0.000003072 22 6 0.000001118 -0.000001532 -0.000001891 23 6 -0.000000504 0.000000702 0.000002074 24 6 0.000000220 -0.000000315 -0.000002111 25 6 -0.000000194 0.000000228 0.000003614 26 6 0.000000587 -0.000000771 -0.000002710 27 6 -0.000000356 0.000000549 -0.000001842 28 6 0.000000308 -0.000000401 -0.000003004 29 6 -0.000000626 0.000000927 -0.000002129 30 6 -0.000000280 0.000000450 -0.000002703 31 6 -0.000000609 0.000000813 -0.000002993 32 1 0.000000504 -0.000000708 -0.000000575 33 1 0.000000546 -0.000000786 0.000000860 34 1 0.000000911 -0.000001311 0.000001073 35 1 -0.000000716 0.000001048 -0.000001288 36 1 -0.000000575 0.000000828 -0.000000878 37 1 -0.000000226 0.000000345 -0.000002029 38 1 -0.000000566 0.000000785 0.000001251 39 1 -0.000001129 0.000001580 0.000001292 40 1 0.000000422 -0.000000637 0.000001920 41 1 -0.000001411 0.000001975 0.000002192 42 1 0.000000994 -0.000001464 0.000003012 43 1 0.000001464 -0.000002075 -0.000002150 44 1 -0.000000539 0.000000714 0.000004111 45 1 0.000001024 -0.000001425 -0.000002944 46 1 -0.000000617 0.000000898 -0.000001382 47 1 0.000000554 -0.000000759 -0.000003460 48 1 -0.000001090 0.000001578 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 233 out of a maximum of 270 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 233 DE= -4.41D-11 DEPred=-5.10D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.88376595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85373 0.14627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000620 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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0.00000 0.00295 D80 -3.13626 0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 -0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96710 0.00000 0.00000 0.00000 0.00000 -2.96709 D90 0.17658 0.00000 0.00000 0.00000 0.00000 0.17658 D91 0.18920 0.00000 0.00000 0.00000 0.00000 0.18920 D92 -2.95032 0.00000 0.00000 0.00000 0.00000 -2.95031 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 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-0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.320158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634619 2.626968 2 9 0 -3.562397 -1.014986 1.752426 3 9 0 -6.953968 -0.905605 -1.479309 4 8 0 -0.769887 0.274411 -1.204644 5 7 0 -2.137335 1.986085 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854311 2.696413 -0.350232 8 7 0 -3.725080 3.486008 0.631367 9 7 0 8.612467 0.930595 -1.744878 10 6 0 -1.497532 -0.216582 -0.102436 11 6 0 -0.873335 -1.583194 0.304557 12 6 0 -1.380401 0.793583 1.067038 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536714 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934269 -0.801752 0.468437 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964874 1.078217 19 6 0 -5.274558 -0.972005 0.160038 20 6 0 -4.752580 -0.369370 -2.133828 21 6 0 -3.259330 2.458871 1.324973 22 6 0 2.411234 -1.234820 2.402462 23 6 0 -5.660632 -0.748163 -1.155016 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835232 3.584358 -0.383868 26 6 0 5.139125 -0.645855 1.221778 27 6 0 3.981902 -0.108036 -0.832012 28 6 0 6.341860 -0.258898 0.652610 29 6 0 5.179290 0.280084 -1.412960 30 6 0 6.366925 0.207652 -0.670663 31 6 0 7.604538 0.605931 -1.262777 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329671 1.063311 1.196386 34 1 0 -1.763204 0.383648 2.000258 35 1 0 -0.133375 -2.135630 -1.652289 36 1 0 -1.793945 -2.674870 -1.328520 37 1 0 -0.424960 -3.511925 -0.571093 38 1 0 -0.984558 1.224238 -1.279161 39 1 0 -2.686342 0.080423 -2.518311 40 1 0 -5.988809 -1.266198 0.920324 41 1 0 -5.089221 -0.205177 -3.151708 42 1 0 -3.685177 2.035978 2.223795 43 1 0 3.094479 -1.210529 3.240056 44 1 0 -2.900057 4.327744 -1.166288 45 1 0 5.136998 -1.019486 2.240736 46 1 0 3.056233 -0.054307 -1.394933 47 1 0 7.263712 -0.320167 1.221966 48 1 0 5.202741 0.640976 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998377 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819703 7 N 5.870445 4.594911 6.344749 2.787847 1.350815 8 N 7.094322 4.641357 5.845249 4.734814 2.188177 9 N 9.345411 12.815761 15.676608 9.420775 11.088888 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593847 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637172 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513154 5.730100 4.167512 1.340834 22 C 1.712618 6.012915 10.143153 5.040687 5.809514 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622823 11.078319 5.079522 6.601697 25 C 7.016889 5.123132 6.190617 3.986862 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026103 10.984005 4.781697 6.661497 28 C 6.077430 9.993777 13.481185 7.369584 8.772056 29 C 6.285472 9.386904 12.191235 5.952826 7.821746 30 C 6.759673 10.293573 13.391768 7.157072 8.805772 31 C 8.184271 11.679866 14.638365 8.381186 10.045599 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242723 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932775 2.532554 5.180698 36 H 4.822495 3.921079 5.457002 3.124467 5.120378 37 H 3.893418 4.634324 7.088421 3.854440 5.911095 38 H 5.145712 4.566169 6.341147 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089603 5.748990 4.832828 2.128672 43 H 2.449533 6.823876 11.105705 6.074021 6.612440 44 H 7.958826 6.123916 6.627225 4.579149 3.128667 45 H 4.435731 8.713091 12.650817 6.959606 8.008252 46 H 4.892906 7.391552 10.046688 3.844926 5.982848 47 H 6.781245 10.861344 14.483855 8.413125 9.690657 48 H 7.109329 9.854697 12.292000 6.109301 8.119330 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984054 2.255388 0.000000 9 N 7.602850 10.705914 12.821534 0.000000 10 C 3.190633 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570200 2.419505 3.596732 10.381862 1.549781 13 C 4.631069 3.311403 4.125345 11.732346 1.531776 14 C 3.005331 5.364982 6.865023 10.069399 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295951 12.857697 2.570216 17 C 5.440477 3.593331 4.419229 12.084298 2.544849 18 C 1.375787 5.981895 7.792347 6.859242 4.381872 19 C 6.831899 5.041404 4.743091 14.145602 3.860762 20 C 6.782831 4.580415 4.854483 13.433751 3.839953 21 C 6.063974 2.199276 1.324018 12.357151 3.507061 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986555 14.383585 4.326882 24 C 2.448881 6.707894 8.676391 5.391770 5.483909 25 C 6.430237 1.323550 1.353589 11.829819 4.039281 26 C 3.734634 7.908863 9.797704 4.832220 6.781078 27 C 2.827771 6.492953 8.628801 4.832619 5.528857 28 C 4.870018 8.770221 10.740953 3.509772 7.875783 29 C 4.211877 7.512628 9.682202 3.509991 6.822324 30 C 5.063325 8.595658 10.690719 2.592111 7.896362 31 C 6.457772 9.729989 11.842418 1.163507 9.212524 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997224 2.717273 4.209217 9.414377 2.165401 34 H 4.020360 3.298785 3.917583 11.044444 2.202766 35 H 2.764024 5.292033 7.051117 9.268229 2.818815 36 H 4.039422 5.459979 6.747359 11.021168 2.763028 37 H 3.252522 6.374581 7.829929 10.138483 3.497047 38 H 3.751704 1.945939 4.034375 9.612804 1.929712 39 H 5.198541 3.498034 4.753679 11.357115 2.708862 40 H 7.576366 5.866061 5.271758 15.004215 4.724331 41 H 7.518579 5.170313 5.458698 13.820470 4.711520 42 H 6.401221 3.227051 2.154068 12.969359 3.907834 43 H 3.358744 7.255679 8.681538 7.738357 5.765999 44 H 7.142046 2.102564 2.149592 12.017221 4.873372 45 H 4.093716 8.330632 10.071047 5.636206 7.081814 46 H 2.451906 5.724622 7.913654 5.653692 4.736418 47 H 5.836860 9.731901 11.644283 3.490803 8.861386 48 H 4.845710 7.640574 9.859544 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803386 2.523904 3.401647 5.991368 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525293 6.981923 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678334 8.287731 6.582858 4.722097 27 C 5.200117 5.759653 6.970129 5.365716 4.115425 28 C 7.343974 7.804664 9.381879 7.655480 5.970183 29 C 6.561703 7.031616 8.235466 6.632379 5.500953 30 C 7.521939 7.961406 9.361824 7.679715 6.298334 31 C 8.895120 9.283985 10.655551 8.982840 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522901 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165135 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638171 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968736 2.862451 3.710866 6.238010 5.567077 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865951 8.569701 6.883042 4.849195 46 H 4.546127 5.144311 6.109911 4.615898 3.708378 47 H 8.285434 8.716945 10.374166 8.627445 6.868295 48 H 7.026933 7.458836 8.474963 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091336 6.838645 4.145977 4.710844 22 C 6.647813 7.242812 1.373359 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081842 7.278760 5.196786 4.729751 26 C 9.105949 9.076191 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292106 10.056604 3.777494 11.648704 11.439539 29 C 9.368404 8.618607 3.758438 10.645421 9.979152 30 C 10.413023 9.855469 4.267171 11.730549 11.230191 31 C 11.752564 11.064294 5.695749 13.053176 12.426114 32 H 2.755113 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610846 5.446873 5.718831 34 H 2.909497 4.161985 4.710925 4.189727 5.156944 35 H 4.552308 3.809458 4.074758 5.574075 4.968763 36 H 3.364314 2.985234 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346048 4.591610 7.107777 3.979094 5.090573 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482121 4.606843 7.994549 5.956906 5.141094 45 H 9.245342 9.484008 2.740933 10.617535 10.833431 46 H 7.273097 6.486968 2.665758 8.524211 7.850018 47 H 11.233633 11.093890 4.655401 12.600031 12.476179 48 H 9.695554 8.687899 4.628098 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711864 8.834450 0.000000 24 C 7.857930 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229559 7.998835 0.000000 26 C 8.954553 3.030227 11.058678 1.403573 9.168596 27 C 7.979790 3.768085 9.669155 1.403586 7.765818 28 C 10.001060 4.411828 12.147704 2.425106 10.003196 29 C 9.135300 4.951213 10.891636 2.425923 8.729824 30 C 10.085403 5.212707 12.075194 2.799659 9.806329 31 C 11.320489 6.617609 13.334539 4.228263 10.891846 32 H 4.797425 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628410 3.889822 34 H 2.645932 4.495236 5.140690 5.978548 4.132535 35 H 6.304374 4.871088 5.720394 4.863596 6.451913 36 H 5.961851 5.803232 4.323606 6.375080 6.415183 37 H 6.875982 4.698003 5.949085 5.370871 7.496779 38 H 3.671570 5.579670 5.076559 5.535317 3.129970 39 H 4.555893 7.206188 3.375134 7.309504 4.105554 40 H 4.635724 8.529856 2.164046 9.964686 5.930755 41 H 5.521442 9.389664 2.146654 9.745895 5.205956 42 H 1.080770 6.920713 4.803148 8.245153 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478674 5.778039 8.577855 1.081206 45 H 9.134327 2.739035 11.322260 2.164496 9.572898 46 H 7.321222 4.028628 8.747727 2.148060 6.997963 47 H 10.884304 5.077076 13.148075 3.409861 10.945898 48 H 9.437074 5.892747 11.026522 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729714 4.906743 6.822995 6.145795 7.004458 34 H 7.021969 6.424154 8.241425 7.736861 8.559428 35 H 6.186998 4.660419 7.124841 5.841007 6.979145 36 H 7.660834 6.339998 8.715109 7.573962 8.679949 37 H 6.510590 5.574493 7.607200 6.818775 7.744345 38 H 6.873967 5.161455 7.720611 6.237175 7.446342 39 H 8.703658 6.880741 9.574879 7.945428 9.240759 40 H 11.149287 10.189559 12.374641 11.513541 12.544626 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277099 8.527535 10.405602 9.741043 10.619106 43 H 2.927947 4.311003 4.259808 5.312148 5.292813 44 H 9.750282 8.194465 10.476579 9.039926 10.153707 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319156 3.301868 0.000000 34 H 9.922268 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742704 4.520646 1.775697 37 H 9.050305 2.484130 4.905696 4.855743 1.774315 38 H 8.611338 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489774 40 H 13.894239 4.521065 6.126064 4.663045 6.454483 41 H 12.859140 5.806977 6.570258 6.160508 5.525877 42 H 11.902054 4.726171 3.641575 2.544433 6.711307 43 H 6.626889 5.172553 4.590397 5.260759 5.933793 44 H 11.144852 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842913 5.942490 7.045524 6.646672 46 H 4.597876 5.562343 4.407761 5.911523 3.817294 47 H 2.673531 8.957458 7.718428 9.087701 8.140893 48 H 2.673378 8.041152 6.631905 8.262773 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963721 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195787 7.015671 4.496995 5.225843 4.232036 43 H 6.849298 5.675186 6.556672 8.260946 9.374987 44 H 7.091291 8.242620 3.648784 4.462441 6.722092 45 H 7.969809 6.712229 7.409279 9.222959 11.206603 46 H 5.513256 4.975192 4.239819 5.852973 9.414981 47 H 9.700039 8.515753 8.756413 10.637373 13.289668 48 H 7.821481 7.238543 6.321532 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411257 4.166685 9.274848 0.000000 45 H 11.589526 9.336323 2.281890 10.236940 0.000000 46 H 8.334112 7.931651 4.777179 7.398111 4.298749 47 H 13.104854 11.244254 4.716771 11.428431 2.459644 48 H 10.351439 10.131996 6.331946 8.992244 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057798079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515149363 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3176 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3298 555. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001160 -0.000001692 -0.000001344 2 9 0.000000802 -0.000001160 0.000000945 3 9 -0.000000619 0.000000893 0.000002595 4 8 -0.000000539 0.000000767 0.000000578 5 7 0.000000567 -0.000000511 0.000002035 6 7 0.000000067 -0.000000230 -0.000001257 7 7 -0.000000257 0.000000218 0.000002736 8 7 0.000000219 -0.000000315 0.000003771 9 7 -0.000000816 0.000001118 -0.000003244 10 6 0.000000031 0.000000095 0.000000539 11 6 0.000000235 -0.000000241 -0.000000529 12 6 0.000000450 -0.000000666 0.000001171 13 6 -0.000000125 0.000000287 0.000001063 14 6 -0.000000371 0.000000559 -0.000001232 15 6 0.000000467 -0.000000559 -0.000001206 16 6 0.000000274 -0.000000373 0.000001510 17 6 -0.000000898 0.000001118 0.000001301 18 6 0.000000529 -0.000000668 -0.000001807 19 6 -0.000000006 -0.000000166 0.000001751 20 6 -0.000000932 0.000001324 0.000001978 21 6 0.000000552 -0.000000919 0.000003125 22 6 0.000001151 -0.000001510 -0.000001931 23 6 -0.000000504 0.000000716 0.000001979 24 6 0.000000197 -0.000000319 -0.000002093 25 6 -0.000000125 0.000000133 0.000003665 26 6 0.000000509 -0.000000749 -0.000002726 27 6 -0.000000392 0.000000500 -0.000001771 28 6 0.000000285 -0.000000451 -0.000002822 29 6 -0.000000810 0.000000910 -0.000002233 30 6 -0.000000374 0.000000401 -0.000002627 31 6 -0.000000268 0.000000949 -0.000003156 32 1 0.000000476 -0.000000711 -0.000000570 33 1 0.000000528 -0.000000800 0.000000852 34 1 0.000000901 -0.000001318 0.000001091 35 1 -0.000000723 0.000001046 -0.000001286 36 1 -0.000000595 0.000000823 -0.000000887 37 1 -0.000000229 0.000000352 -0.000002033 38 1 -0.000000578 0.000000779 0.000001258 39 1 -0.000001123 0.000001591 0.000001307 40 1 0.000000428 -0.000000648 0.000001933 41 1 -0.000001396 0.000001975 0.000002227 42 1 0.000000954 -0.000001509 0.000003078 43 1 0.000001475 -0.000002076 -0.000002125 44 1 -0.000000547 0.000000709 0.000004128 45 1 0.000001034 -0.000001399 -0.000002949 46 1 -0.000000594 0.000000889 -0.000001389 47 1 0.000000588 -0.000000739 -0.000003460 48 1 -0.000001061 0.000001572 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004128 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000046 Search for a local minimum. Step number 234 out of a maximum of 270 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 234 DE= -6.82D-12 DEPred=-1.32D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.47785689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006021 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 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2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 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0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.317109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761143 -1.634548 2.626980 2 9 0 -3.562410 -1.015025 1.752407 3 9 0 -6.953943 -0.905634 -1.479369 4 8 0 -0.769881 0.274465 -1.204602 5 7 0 -2.137382 1.986087 0.763382 6 7 0 1.555967 -1.068989 0.257764 7 7 0 -1.854346 2.696440 -0.350165 8 7 0 -3.725164 3.485969 0.631394 9 7 0 8.612502 0.930473 -1.744930 10 6 0 -1.497535 -0.216556 -0.102413 11 6 0 -0.873325 -1.583169 0.304564 12 6 0 -1.380434 0.793592 1.067078 13 6 0 -2.971687 -0.418601 -0.466269 14 6 0 -0.802338 -2.536672 -0.889504 15 6 0 0.488945 -1.406911 0.914060 16 6 0 -3.934270 -0.801773 0.468418 17 6 0 -3.417870 -0.209580 -1.772299 18 6 0 2.655421 -0.964847 1.078218 19 6 0 -5.274552 -0.972041 0.159998 20 6 0 -4.752555 -0.369351 -2.133849 21 6 0 -3.259406 2.458834 1.324997 22 6 0 2.411241 -1.234760 2.402468 23 6 0 -5.660613 -0.748179 -1.155056 24 6 0 3.942466 -0.572230 0.491997 25 6 0 -2.835289 3.584359 -0.383814 26 6 0 5.139133 -0.645805 1.221787 27 6 0 3.981930 -0.108114 -0.832046 28 6 0 6.341873 -0.258878 0.652607 29 6 0 5.179321 0.279976 -1.413006 30 6 0 6.366950 0.207593 -0.670694 31 6 0 7.604568 0.605839 -1.262820 32 1 0 -1.531684 -2.009316 1.068490 33 1 0 -0.329710 1.063334 1.196442 34 1 0 -1.763242 0.383639 2.000289 35 1 0 -0.133369 -2.135569 -1.652294 36 1 0 -1.793929 -2.674837 -1.328521 37 1 0 -0.424926 -3.511882 -0.571114 38 1 0 -0.984563 1.224291 -1.279107 39 1 0 -2.686320 0.080481 -2.518298 40 1 0 -5.988808 -1.266260 0.920270 41 1 0 -5.089186 -0.205143 -3.151729 42 1 0 -3.685266 2.035913 2.223800 43 1 0 3.094483 -1.210457 3.240064 44 1 0 -2.900113 4.327757 -1.166222 45 1 0 5.137000 -1.019372 2.240768 46 1 0 3.056265 -0.054421 -1.394980 47 1 0 7.263719 -0.320109 1.221976 48 1 0 5.202781 0.640807 -2.436340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454413 0.000000 3 F 8.770175 4.686026 0.000000 4 O 4.546360 4.266721 6.301647 0.000000 5 N 4.998344 3.466344 6.049069 2.944940 0.000000 6 N 2.562184 5.332415 8.686937 3.058259 4.819747 7 N 5.870403 4.594917 6.344755 2.787846 1.350814 8 N 7.094294 4.641347 5.845212 4.734801 2.188177 9 N 9.345414 12.815803 15.676607 9.420796 11.089002 10 C 3.816008 2.888186 5.669499 1.409043 2.451661 11 C 2.840377 3.106479 6.373019 2.395639 3.814176 12 C 3.593816 2.915783 6.358912 2.408900 1.444730 13 C 4.998073 2.372172 4.137866 2.423515 2.826770 14 C 3.952716 4.112554 6.391436 2.828928 4.996971 15 C 1.749287 4.155704 7.834307 2.983354 4.293336 16 C 5.234483 1.353656 3.594869 3.737732 3.329860 17 C 6.232844 3.618451 3.615814 2.751077 3.590304 18 C 2.536819 6.254476 9.944075 4.298820 5.637206 19 C 6.553971 2.338599 2.347826 4.869084 4.353898 20 C 7.393719 4.115377 2.358400 4.140011 4.558636 21 C 5.883515 3.513144 5.730071 4.167502 1.340835 22 C 1.712617 6.012933 10.143158 5.040660 5.809512 23 C 7.505225 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622851 11.078320 5.079523 6.601757 25 C 7.016851 5.123132 6.190605 3.986854 2.087488 26 C 4.703082 8.725522 12.393798 6.453735 7.751430 27 C 4.966722 8.026141 10.984005 4.781722 6.661610 28 C 6.077431 9.993805 13.481185 7.369581 8.772110 29 C 6.285474 9.386945 12.191233 5.952854 7.821869 30 C 6.759675 10.293610 13.391767 7.157086 8.805867 31 C 8.184274 11.679906 14.638364 8.381205 10.045705 32 H 2.797570 2.362246 6.091846 3.311034 4.052555 33 H 3.242679 3.883171 7.410618 2.565361 2.075257 34 H 3.292164 2.292316 6.380722 3.357084 2.058582 35 H 4.400382 4.960437 6.932739 2.532556 5.180696 36 H 4.822508 3.921048 5.456975 3.124487 5.120374 37 H 3.893449 4.634312 7.088407 3.854442 5.911095 38 H 5.145675 4.566170 6.341150 0.976631 2.465986 39 H 6.426524 4.495174 4.501600 2.331559 3.834330 40 H 6.972111 2.577398 2.611475 5.841756 5.043397 41 H 8.346438 5.199760 2.600922 4.762114 5.370543 42 H 5.779739 3.089583 5.748948 4.832816 2.128673 43 H 2.449531 6.823895 11.105712 6.073991 6.612433 44 H 7.958785 6.123917 6.627215 4.579142 3.128666 45 H 4.435732 8.713107 12.650819 6.959585 8.008251 46 H 4.892908 7.391594 10.046688 3.844971 5.982990 47 H 6.781245 10.861369 14.483854 8.413116 9.690694 48 H 7.109332 9.854743 12.291998 6.109343 8.119483 6 7 8 9 10 6 N 0.000000 7 N 5.116470 0.000000 8 N 6.984095 2.255388 0.000000 9 N 7.602850 10.706022 12.821680 0.000000 10 C 3.190649 2.945206 4.382864 10.306618 0.000000 11 C 2.483552 4.439157 5.825458 10.024956 1.556566 12 C 3.570245 2.419504 3.596731 10.381951 1.549781 13 C 4.631077 3.311406 4.125319 11.732366 1.531776 14 C 3.005315 5.364985 6.865002 10.069363 2.546714 15 C 1.297478 4.891500 6.463660 8.861477 2.529084 16 C 5.500771 4.151343 4.295930 12.857724 2.570215 17 C 5.440477 3.593330 4.419192 12.084300 2.544849 18 C 1.375788 5.981914 7.792386 6.859243 4.381880 19 C 6.831906 5.041411 4.743065 14.145621 3.860761 20 C 6.782828 4.580417 4.854441 13.433747 3.839952 21 C 6.064020 2.199277 1.324018 12.357287 3.507050 22 C 2.314893 6.420791 7.942132 7.768191 4.752862 23 C 7.360571 5.196241 4.986520 14.383589 4.326881 24 C 2.448880 6.707941 8.676461 5.391771 5.483925 25 C 6.430272 1.323549 1.353590 11.829948 4.039273 26 C 3.734636 7.908880 9.797749 4.832221 6.781086 27 C 2.827767 6.493061 8.628927 4.832620 5.528893 28 C 4.870019 8.770260 10.741023 3.509772 7.875796 29 C 4.211874 7.512750 9.682346 3.509993 6.822361 30 C 5.063325 8.595744 10.690835 2.592112 7.896390 31 C 6.457771 9.730088 11.842552 1.163507 9.212555 32 H 3.327924 4.925528 5.933006 10.929877 2.141534 33 H 2.997282 2.717268 4.209222 9.414483 2.165400 34 H 4.020406 3.298785 3.917584 11.044535 2.202769 35 H 2.764013 5.292033 7.051093 9.268196 2.818810 36 H 4.039412 5.459986 6.747331 11.021137 2.763031 37 H 3.252490 6.374584 7.829911 10.138415 3.497048 38 H 3.751719 1.945939 4.034365 9.612854 1.929712 39 H 5.198538 3.498031 4.753641 11.357111 2.708864 40 H 7.576374 5.866069 5.271737 15.004239 4.724330 41 H 7.518572 5.170313 5.458653 13.820454 4.711520 42 H 6.401268 3.227052 2.154069 12.969499 3.907819 43 H 3.358744 7.255653 8.681542 7.738364 5.765989 44 H 7.142076 2.102564 2.149591 12.017352 4.873366 45 H 4.093722 8.330612 10.071054 5.636205 7.081812 46 H 2.451899 5.724769 7.913807 5.653693 4.736466 47 H 5.836863 9.731922 11.644337 3.490802 8.861394 48 H 4.845705 7.640732 9.859723 3.491153 7.146784 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061278 0.000000 15 C 1.502775 2.891402 3.854613 2.489301 0.000000 16 C 3.163354 3.070124 1.395359 3.829207 4.486605 17 C 3.560170 3.635872 1.395881 3.610497 4.890126 18 C 3.665094 4.402313 5.860731 4.277695 2.217203 19 C 4.445804 4.370859 2.449836 4.852857 5.828861 20 C 4.740003 4.792658 2.440234 4.674386 6.151391 21 C 4.803379 2.523903 3.401624 5.991350 5.400277 22 C 3.912923 4.502697 6.153997 4.781124 2.437255 23 C 5.074034 5.063089 2.795242 5.183827 6.521675 24 C 4.924325 5.525347 6.981933 5.317965 3.577937 25 C 5.570144 3.465555 4.006132 6.469593 6.135779 26 C 6.153828 6.678365 8.287735 6.582857 4.722100 27 C 5.200113 5.759748 6.970149 5.365670 4.115423 28 C 7.343975 7.804711 9.381887 7.655470 5.970185 29 C 6.561698 7.031715 8.235487 6.632331 5.500950 30 C 7.521937 7.961483 9.361840 7.679685 6.298334 31 C 8.895118 9.284070 10.655569 8.982807 7.708571 32 H 1.094815 2.806986 2.638080 2.154946 2.114162 33 H 2.845161 1.092482 3.455543 4.187433 2.617642 34 H 2.745135 1.088800 2.861439 4.219296 3.075436 35 H 2.163787 4.186902 3.522880 1.090986 2.739415 36 H 2.169382 4.235549 2.687228 1.093196 3.442139 37 H 2.165135 4.704654 4.008163 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785477 3.728865 39 H 3.744760 3.881854 2.131042 3.612734 4.906703 40 H 5.162140 5.049916 3.426957 5.638146 6.479283 41 H 5.623024 5.705318 3.426524 5.378731 7.006457 42 H 4.968725 2.862449 3.710836 6.237986 5.567090 43 H 4.949705 5.363112 7.152787 5.830729 3.498245 44 H 6.419511 4.448301 4.798226 7.183148 6.978518 45 H 6.339618 6.865954 8.569700 6.883062 4.849201 46 H 4.546119 5.144430 6.109937 4.615831 3.708372 47 H 8.285437 8.716978 10.374170 8.627444 6.868298 48 H 7.026926 7.458955 8.474989 6.967821 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619855 6.751351 0.000000 19 C 1.385810 2.786107 7.982961 0.000000 20 C 2.761950 1.391988 8.096302 2.428467 0.000000 21 C 3.438128 4.091306 6.838689 4.145954 4.710811 22 C 6.647822 7.242804 1.373359 8.010562 8.523326 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880115 7.709286 1.467749 9.231657 9.085132 25 C 4.601327 4.081822 7.278785 5.196780 4.729732 26 C 9.105962 9.076185 2.508231 10.472758 10.449029 27 C 8.052241 7.459987 2.478452 9.349491 8.834826 28 C 10.292123 10.056599 3.777495 11.648717 11.439532 29 C 9.368430 8.618611 3.758438 10.645439 9.979149 30 C 10.413046 9.855469 4.267172 11.730565 11.230186 31 C 11.752589 11.064295 5.695750 13.053194 12.426109 32 H 2.755117 3.855753 4.315421 3.988779 4.828920 33 H 4.123287 4.468833 3.610887 5.446873 5.718827 34 H 2.909501 4.161986 4.710967 4.189730 5.156945 35 H 4.552283 3.809433 4.074757 5.574044 4.968732 36 H 3.364286 2.985233 5.339773 4.150897 3.836312 37 H 4.554209 4.615816 4.323913 5.523060 5.571895 38 H 3.982405 2.867090 4.857859 5.029802 4.179479 39 H 3.355029 1.084350 6.523944 3.870403 2.149297 40 H 2.154308 3.869913 8.650925 1.083854 3.414734 41 H 3.846461 2.167059 8.857118 3.404414 1.084604 42 H 3.346017 4.591574 7.107829 3.979057 5.090531 43 H 7.566533 8.278664 2.219612 8.921009 9.547901 44 H 5.482117 4.606825 7.994569 5.956902 5.141077 45 H 9.245351 9.484000 2.740935 10.617544 10.833424 46 H 7.273126 6.486977 2.665757 8.524230 7.850018 47 H 11.233647 11.093883 4.655402 12.600042 12.476171 48 H 9.695584 8.687907 4.628097 10.914063 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852723 0.000000 23 C 4.711835 8.834453 0.000000 24 C 7.858002 2.536434 9.744890 0.000000 25 C 2.089669 7.649402 5.229547 7.998890 0.000000 26 C 8.954602 3.030226 11.058679 1.403573 9.168623 27 C 7.979912 3.768087 9.669160 1.403586 7.765934 28 C 10.001132 4.411829 12.147706 2.425106 10.003247 29 C 9.135437 4.951216 10.891640 2.425923 8.729958 30 C 10.085515 5.212710 12.075197 2.799660 9.806429 31 C 11.320615 6.617612 13.334543 4.228265 10.891963 32 H 4.797414 4.233921 4.856200 5.688926 5.924337 33 H 3.247624 3.774725 6.101611 4.628478 3.889820 34 H 2.645933 4.495250 5.140692 5.978606 4.132534 35 H 6.304356 4.871098 5.720361 4.863584 6.451899 36 H 5.961825 5.803237 4.323581 6.375066 6.415173 37 H 6.875970 4.698011 5.949073 5.370835 7.496771 38 H 3.671562 5.579643 5.076561 5.535333 3.129962 39 H 4.555865 7.206173 3.375134 7.309495 4.105530 40 H 4.635705 8.529873 2.164046 9.964703 5.930753 41 H 5.521408 9.389655 2.146654 9.745883 5.205933 42 H 1.080771 6.920738 4.803107 8.245232 3.149571 43 H 7.583079 1.081193 9.807268 2.945892 8.443042 44 H 3.134987 8.478657 5.778029 8.577905 1.081206 45 H 9.134340 2.739033 11.322261 2.164496 9.572886 46 H 7.321368 4.028631 8.747733 2.148059 6.998113 47 H 10.884361 5.077076 13.148076 3.409862 10.945930 48 H 9.437240 5.892751 11.026528 3.411013 8.802723 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729751 4.906862 6.823051 6.145917 7.004552 34 H 7.022008 6.424246 8.241479 7.736958 8.559507 35 H 6.187004 4.660372 7.124837 5.840959 6.979119 36 H 7.660835 6.339961 8.715102 7.573921 8.679924 37 H 6.510579 5.574414 7.607174 6.818691 7.744287 38 H 6.873964 5.161513 7.720620 6.237237 7.446381 39 H 8.703645 6.880739 9.574867 7.945425 9.240752 40 H 11.149303 10.189579 12.374658 11.513563 12.544647 41 H 11.132849 9.363518 12.047613 10.425965 11.728978 42 H 9.277158 8.527657 10.405683 9.741180 10.619223 43 H 2.927946 4.311010 4.259810 5.312156 5.292819 44 H 9.750302 8.194579 10.476625 9.040061 10.153805 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084726 3.876807 2.149305 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319258 3.301862 0.000000 34 H 9.922355 2.578391 1.778530 0.000000 35 H 8.218436 3.061681 4.287987 4.726971 0.000000 36 H 9.954843 2.501470 4.742711 4.520641 1.775697 37 H 9.050240 2.484133 4.905703 4.855747 1.774315 38 H 8.611383 4.033208 2.565752 3.473827 3.486037 39 H 10.380492 4.308769 4.507650 4.621862 3.489757 40 H 13.894262 4.521068 6.126065 4.663048 6.454452 41 H 12.859124 5.806988 6.570254 6.160508 5.525846 42 H 11.902184 4.726154 3.641583 2.544433 6.711284 43 H 6.626897 5.172556 4.590383 5.260768 5.933804 44 H 11.144969 6.857480 4.779708 5.184143 7.047391 45 H 4.583157 6.842921 5.942491 7.045538 6.646699 46 H 4.597877 5.562335 4.407911 5.911632 3.817218 47 H 2.673531 8.957460 7.718467 9.087742 8.140899 48 H 2.673379 8.041144 6.632051 8.262886 6.066094 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982551 4.821387 0.000000 39 H 3.131088 4.670172 2.395803 0.000000 40 H 4.963684 6.182542 6.006877 4.954179 0.000000 41 H 4.503576 6.272912 4.732644 2.501316 4.303076 42 H 6.195749 7.015653 4.496987 5.225811 4.232002 43 H 6.849303 5.675198 6.556640 8.260929 9.375006 44 H 7.091285 8.242612 3.648778 4.462417 6.722092 45 H 7.969828 6.712249 7.409255 9.222945 11.206617 46 H 5.513201 4.975086 4.239908 5.852976 9.415003 47 H 9.700040 8.515741 8.756412 10.637359 13.289684 48 H 7.821426 7.238437 6.321619 7.909399 11.838724 41 42 43 44 45 41 H 0.000000 42 H 5.990797 0.000000 43 H 10.432551 7.585295 0.000000 44 H 5.411235 4.166686 9.274824 0.000000 45 H 11.589515 9.336349 2.281881 10.236921 0.000000 46 H 8.334102 7.931791 4.777187 7.398260 4.298749 47 H 13.104838 11.244321 4.716771 11.428457 2.459643 48 H 10.351425 10.132157 6.331956 8.992424 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051477396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2508827761 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2131 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1274 578. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001645 -0.000001599 2 9 0.000000613 -0.000001153 0.000000882 3 9 -0.000000812 0.000000847 0.000002563 4 8 -0.000000535 0.000000517 0.000000251 5 7 -0.000000019 -0.000000804 0.000003057 6 7 0.000000555 0.000000230 -0.000001618 7 7 0.000000055 0.000000122 0.000002422 8 7 0.000000783 -0.000000466 0.000004269 9 7 -0.000000882 0.000001210 -0.000003249 10 6 0.000000014 -0.000000345 0.000000775 11 6 -0.000000176 0.000000219 -0.000000710 12 6 0.000000744 -0.000000549 0.000001249 13 6 -0.000000515 0.000000263 0.000000752 14 6 -0.000000358 0.000000260 -0.000001391 15 6 0.000000443 -0.000000898 -0.000000374 16 6 -0.000000034 -0.000000373 0.000001150 17 6 -0.000000514 0.000001030 0.000001839 18 6 -0.000000096 -0.000000998 -0.000001983 19 6 0.000000614 -0.000000120 0.000002105 20 6 -0.000001062 0.000001331 0.000001880 21 6 0.000000801 -0.000001134 0.000002698 22 6 0.000001132 -0.000001627 -0.000001504 23 6 -0.000000421 0.000000787 0.000002113 24 6 0.000000564 -0.000000197 -0.000002036 25 6 -0.000001059 0.000000662 0.000003509 26 6 0.000000918 -0.000000803 -0.000002636 27 6 -0.000000341 0.000000782 -0.000002371 28 6 0.000000132 -0.000000473 -0.000002880 29 6 -0.000000433 0.000000855 -0.000001902 30 6 -0.000000289 0.000000636 -0.000003044 31 6 -0.000000806 0.000000624 -0.000002830 32 1 0.000000652 -0.000000666 -0.000000592 33 1 0.000000570 -0.000000696 0.000000964 34 1 0.000000869 -0.000001389 0.000000918 35 1 -0.000000690 0.000001087 -0.000001269 36 1 -0.000000493 0.000000859 -0.000000816 37 1 -0.000000254 0.000000405 -0.000001997 38 1 -0.000000563 0.000000926 0.000001304 39 1 -0.000001065 0.000001565 0.000001321 40 1 0.000000397 -0.000000636 0.000001883 41 1 -0.000001485 0.000001991 0.000002045 42 1 0.000001109 -0.000001210 0.000002666 43 1 0.000001536 -0.000002027 -0.000002193 44 1 -0.000000458 0.000000745 0.000004011 45 1 0.000000976 -0.000001457 -0.000002916 46 1 -0.000000608 0.000000890 -0.000001368 47 1 0.000000581 -0.000000775 -0.000003406 48 1 -0.000001160 0.000001595 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000136 Search for a local minimum. Step number 235 out of a maximum of 270 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 235 DE= 3.82D-11 DEPred=-2.32D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.96373109D-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: 0.33201 0.66799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003919 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.271269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634597 2.626971 2 9 0 -3.562401 -1.015001 1.752419 3 9 0 -6.953960 -0.905613 -1.479329 4 8 0 -0.769885 0.274429 -1.204631 5 7 0 -2.137351 1.986085 0.763351 6 7 0 1.555958 -1.068997 0.257763 7 7 0 -1.854323 2.696421 -0.350210 8 7 0 -3.725106 3.485997 0.631379 9 7 0 8.612478 0.930555 -1.744896 10 6 0 -1.497533 -0.216574 -0.102429 11 6 0 -0.873332 -1.583186 0.304559 12 6 0 -1.380412 0.793585 1.067051 13 6 0 -2.971690 -0.418610 -0.466269 14 6 0 -0.802349 -2.536701 -0.889501 15 6 0 0.488939 -1.406934 0.914056 16 6 0 -3.934270 -0.801760 0.468430 17 6 0 -3.417882 -0.209601 -1.772298 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972018 0.160024 20 6 0 -4.752572 -0.369362 -2.133835 21 6 0 -3.259354 2.458860 1.324983 22 6 0 2.411236 -1.234801 2.402464 23 6 0 -5.660626 -0.748168 -1.155029 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835250 3.584359 -0.383848 26 6 0 5.139126 -0.645834 1.221783 27 6 0 3.981912 -0.108066 -0.832025 28 6 0 6.341864 -0.258887 0.652611 29 6 0 5.179301 0.280044 -1.412977 30 6 0 6.366933 0.207633 -0.670673 31 6 0 7.604548 0.605901 -1.262791 32 1 0 -1.531694 -2.009324 1.068488 33 1 0 -0.329684 1.063318 1.196405 34 1 0 -1.763217 0.383644 2.000268 35 1 0 -0.133372 -2.135611 -1.652291 36 1 0 -1.793939 -2.674859 -1.328521 37 1 0 -0.424948 -3.511911 -0.571100 38 1 0 -0.984560 1.224255 -1.279143 39 1 0 -2.686335 0.080443 -2.518306 40 1 0 -5.988809 -1.266220 0.920305 41 1 0 -5.089210 -0.205164 -3.151715 42 1 0 -3.685204 2.035958 2.223800 43 1 0 3.094481 -1.210507 3.240058 44 1 0 -2.900075 4.327750 -1.166264 45 1 0 5.136997 -1.019439 2.240749 46 1 0 3.056245 -0.054352 -1.394952 47 1 0 7.263713 -0.320139 1.221972 48 1 0 5.202755 0.640912 -2.436298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546382 4.266723 6.301646 0.000000 5 N 4.998366 3.466344 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686938 3.058257 4.819717 7 N 5.870432 4.594914 6.344750 2.787847 1.350814 8 N 7.094312 4.641357 5.845240 4.734811 2.188177 9 N 9.345413 12.815775 15.676608 9.420782 11.088926 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593837 2.915783 6.358912 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112566 6.391452 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293330 16 C 5.234481 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254461 9.944074 4.298827 5.637183 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883530 3.513154 5.730093 4.167510 1.340835 22 C 1.712618 6.012921 10.143155 5.040678 5.809513 23 C 7.505222 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622833 11.078320 5.079523 6.601716 25 C 7.016876 5.123134 6.190614 3.986861 2.087489 26 C 4.703081 8.725506 12.393798 6.453742 7.751405 27 C 4.966722 8.026117 10.984006 4.781706 6.661537 28 C 6.077430 9.993786 13.481185 7.369582 8.772072 29 C 6.285473 9.386918 12.191235 5.952836 7.821788 30 C 6.759674 10.293585 13.391768 7.157077 8.805803 31 C 8.184273 11.679879 14.638365 8.381193 10.045634 32 H 2.797566 2.362247 6.091841 3.311034 4.052557 33 H 3.242708 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380720 3.357084 2.058581 35 H 4.400369 4.960449 6.932765 2.532555 5.180698 36 H 4.822499 3.921069 5.456994 3.124473 5.120377 37 H 3.893427 4.634319 7.088418 3.854441 5.911095 38 H 5.145700 4.566170 6.341148 0.976631 2.465988 39 H 6.426533 4.495174 4.501601 2.331556 3.834336 40 H 6.972103 2.577397 2.611474 5.841756 5.043397 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779748 3.089601 5.748980 4.832826 2.128672 43 H 2.449532 6.823883 11.105707 6.074012 6.612438 44 H 7.958813 6.123918 6.627223 4.579148 3.128667 45 H 4.435731 8.713095 12.650818 6.959598 8.008247 46 H 4.892907 7.391567 10.046689 3.844943 5.982899 47 H 6.781245 10.861352 14.483854 8.413121 9.690666 48 H 7.109331 9.854713 12.292000 6.109317 8.119384 6 7 8 9 10 6 N 0.000000 7 N 5.116446 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705950 12.821581 0.000000 10 C 3.190638 2.945205 4.382874 10.306596 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570214 2.419505 3.596732 10.381891 1.549781 13 C 4.631072 3.311404 4.125339 11.732352 1.531776 14 C 3.005326 5.364983 6.865018 10.069386 2.546714 15 C 1.297479 4.891499 6.463656 8.861477 2.529085 16 C 5.500763 4.151339 4.295947 12.857706 2.570216 17 C 5.440477 3.593329 4.419219 12.084299 2.544849 18 C 1.375787 5.981901 7.792359 6.859242 4.381875 19 C 6.831901 5.041406 4.743086 14.145608 3.860762 20 C 6.782830 4.580414 4.854472 13.433750 3.839953 21 C 6.063988 2.199277 1.324018 12.357195 3.507059 22 C 2.314894 6.420803 7.942126 7.768189 4.752868 23 C 7.360571 5.196236 4.986547 14.383587 4.326882 24 C 2.448881 6.707909 8.676412 5.391770 5.483914 25 C 6.430249 1.323549 1.353589 11.829861 4.039279 26 C 3.734635 7.908866 9.797715 4.832221 6.781080 27 C 2.827769 6.492991 8.628845 4.832619 5.528870 28 C 4.870018 8.770232 10.740972 3.509772 7.875787 29 C 4.211876 7.512671 9.682251 3.509992 6.822337 30 C 5.063325 8.595686 10.690756 2.592111 7.896371 31 C 6.457772 9.730022 11.842462 1.163507 9.212534 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997242 2.717272 4.209218 9.414412 2.165401 34 H 4.020375 3.298785 3.917583 11.044475 2.202767 35 H 2.764020 5.292033 7.051111 9.268217 2.818813 36 H 4.039419 5.459981 6.747352 11.021157 2.763029 37 H 3.252512 6.374582 7.829925 10.138461 3.497047 38 H 3.751708 1.945939 4.034373 9.612821 1.929712 39 H 5.198541 3.498032 4.753668 11.357114 2.708862 40 H 7.576369 5.866064 5.271755 15.004223 4.724331 41 H 7.518577 5.170311 5.458686 13.820465 4.711520 42 H 6.401236 3.227051 2.154068 12.969404 3.907831 43 H 3.358744 7.255672 8.681539 7.738360 5.765996 44 H 7.142055 2.102564 2.149591 12.017264 4.873371 45 H 4.093719 8.330621 10.071043 5.636205 7.081812 46 H 2.451903 5.724676 7.913710 5.653692 4.736435 47 H 5.836862 9.731905 11.644295 3.490803 8.861388 48 H 4.845708 7.640631 9.859607 3.491152 7.146754 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402290 5.860727 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991363 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525310 6.981926 5.317976 3.577937 25 C 5.570148 3.465556 4.006141 6.469602 6.135780 26 C 6.153827 6.678342 8.287732 6.582859 4.722098 27 C 5.200115 5.759686 6.970136 5.365699 4.115424 28 C 7.343974 7.804678 9.381881 7.655477 5.970184 29 C 6.561701 7.031650 8.235474 6.632361 5.500952 30 C 7.521938 7.961431 9.361829 7.679705 6.298334 31 C 8.895119 9.284013 10.655557 8.982829 7.708571 32 H 1.094815 2.806989 2.638075 2.154946 2.114162 33 H 2.845158 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186898 3.522895 1.090987 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710859 6.238004 5.567081 43 H 4.949706 5.363116 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978520 45 H 6.339614 6.865948 8.569700 6.883051 4.849197 46 H 4.546124 5.144354 6.109921 4.615873 3.708376 47 H 8.285435 8.716954 10.374167 8.627446 6.868296 48 H 7.026930 7.458878 8.474973 6.967861 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786107 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091328 6.838658 4.145972 4.710835 22 C 6.647816 7.242810 1.373359 8.010555 8.523329 23 C 2.370401 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709288 1.467749 9.231649 9.085135 25 C 4.601333 4.081836 7.278768 5.196785 4.729745 26 C 9.105953 9.076189 2.508231 10.472751 10.449034 27 C 8.052225 7.459985 2.478453 9.349480 8.834829 28 C 10.292111 10.056602 3.777494 11.648708 11.439537 29 C 9.368413 8.618609 3.758438 10.645427 9.979152 30 C 10.413031 9.855469 4.267171 11.730554 11.230190 31 C 11.752572 11.064294 5.695750 13.053182 12.426113 32 H 2.755114 3.855746 4.315420 3.988775 4.828914 33 H 4.123287 4.468835 3.610859 5.446873 5.718829 34 H 2.909498 4.161984 4.710939 4.189727 5.156944 35 H 4.552300 3.809451 4.074757 5.574065 4.968755 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554216 4.615819 4.323924 5.523070 5.571901 38 H 3.982404 2.867090 4.857859 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149298 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346042 4.591601 7.107793 3.979086 5.090562 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606837 7.994555 5.956906 5.141089 45 H 9.245344 9.484005 2.740934 10.617538 10.833428 46 H 7.273108 6.486972 2.665757 8.524218 7.850019 47 H 11.233637 11.093888 4.655401 12.600034 12.476176 48 H 9.695565 8.687903 4.628098 10.914050 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711857 8.834451 0.000000 24 C 7.857953 2.536434 9.744888 0.000000 25 C 2.089669 7.649409 5.229556 7.998853 0.000000 26 C 8.954565 3.030227 11.058678 1.403573 9.168602 27 C 7.979832 3.768086 9.669157 1.403586 7.765859 28 C 10.001080 4.411828 12.147704 2.425106 10.003210 29 C 9.135347 4.951214 10.891638 2.425923 8.729871 30 C 10.085439 5.212708 12.075195 2.799659 9.806362 31 C 11.320530 6.617610 13.334540 4.228264 10.891885 32 H 4.797422 4.233919 4.856195 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628432 3.889821 34 H 2.645932 4.495241 5.140690 5.978567 4.132535 35 H 6.304370 4.871091 5.720385 4.863591 6.451910 36 H 5.961845 5.803233 4.323599 6.375075 6.415181 37 H 6.875979 4.698006 5.949082 5.370859 7.496778 38 H 3.671568 5.579661 5.076559 5.535323 3.129968 39 H 4.555885 7.206183 3.375134 7.309501 4.105547 40 H 4.635721 8.529862 2.164046 9.964692 5.930756 41 H 5.521433 9.389662 2.146654 9.745891 5.205949 42 H 1.080771 6.920720 4.803138 8.245178 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443053 44 H 3.134987 8.478668 5.778036 8.577871 1.081206 45 H 9.134325 2.739033 11.322260 2.164496 9.572889 46 H 7.321275 4.028629 8.747730 2.148060 6.998019 47 H 10.884318 5.077075 13.148075 3.409862 10.945904 48 H 9.437132 5.892749 11.026525 3.411013 8.802611 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729724 4.906784 6.823012 6.145837 7.004489 34 H 7.021981 6.424187 8.241442 7.736894 8.559454 35 H 6.187000 4.660401 7.124840 5.840989 6.979136 36 H 7.660835 6.339984 8.715108 7.573946 8.679940 37 H 6.510588 5.574465 7.607193 6.818745 7.744326 38 H 6.873965 5.161476 7.720613 6.237197 7.446355 39 H 8.703654 6.880741 9.574875 7.945428 9.240757 40 H 11.149292 10.189566 12.374646 11.513549 12.544633 41 H 11.132858 9.363527 12.047623 10.425975 11.728989 42 H 9.277114 8.527577 10.405625 9.741089 10.619143 43 H 2.927946 4.311006 4.259808 5.312152 5.292815 44 H 9.750285 8.194506 10.476592 9.039973 10.153739 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319190 3.301865 0.000000 34 H 9.922297 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287977 4.726968 0.000000 36 H 9.954862 2.501472 4.742706 4.520644 1.775697 37 H 9.050283 2.484131 4.905698 4.855744 1.774315 38 H 8.611353 4.033207 2.565756 3.473827 3.486037 39 H 10.380496 4.308761 4.507652 4.621860 3.489770 40 H 13.894247 4.521066 6.126064 4.663045 6.454473 41 H 12.859135 5.806981 6.570257 6.160507 5.525869 42 H 11.902096 4.726167 3.641576 2.544433 6.711301 43 H 6.626892 5.172554 4.590392 5.260763 5.933796 44 H 11.144891 6.857484 4.779710 5.184143 7.047403 45 H 4.583158 6.842916 5.942486 7.045526 6.646683 46 H 4.597876 5.562340 4.407815 5.911562 3.817265 47 H 2.673531 8.957459 7.718438 9.087713 8.140896 48 H 2.673378 8.041149 6.631957 8.262813 6.066136 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131078 4.670171 2.395802 0.000000 40 H 4.963710 6.182553 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195778 7.015667 4.496993 5.225835 4.232030 43 H 6.849299 5.675189 6.556662 8.260941 9.374994 44 H 7.091290 8.242618 3.648783 4.462434 6.722094 45 H 7.969817 6.712239 7.409269 9.222954 11.206607 46 H 5.513234 4.975153 4.239852 5.852975 9.414989 47 H 9.700041 8.515752 8.756411 10.637368 13.289673 48 H 7.821461 7.238505 6.321563 7.909399 11.838710 41 42 43 44 45 41 H 0.000000 42 H 5.990828 0.000000 43 H 10.432558 7.585277 0.000000 44 H 5.411250 4.166686 9.274840 0.000000 45 H 11.589522 9.336325 2.281885 10.236928 0.000000 46 H 8.334110 7.931701 4.777182 7.398166 4.298749 47 H 13.104849 11.244271 4.716771 11.428435 2.459644 48 H 10.351435 10.132052 6.331950 8.992309 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054590301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511941418 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1478 402. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001208 -0.000001680 -0.000001392 2 9 0.000000793 -0.000001169 0.000001035 3 9 -0.000000647 0.000000892 0.000002585 4 8 -0.000000543 0.000000702 0.000000488 5 7 0.000000243 -0.000000562 0.000002387 6 7 0.000000182 -0.000000155 -0.000001428 7 7 -0.000000071 0.000000228 0.000002562 8 7 0.000000298 -0.000000465 0.000004003 9 7 -0.000000758 0.000001150 -0.000003275 10 6 -0.000000017 -0.000000003 0.000000637 11 6 0.000000108 -0.000000173 -0.000000654 12 6 0.000000534 -0.000000698 0.000001177 13 6 -0.000000204 0.000000276 0.000001037 14 6 -0.000000369 0.000000530 -0.000001255 15 6 0.000000401 -0.000000615 -0.000000993 16 6 0.000000185 -0.000000326 0.000001227 17 6 -0.000000764 0.000001101 0.000001472 18 6 0.000000459 -0.000000708 -0.000001795 19 6 0.000000106 -0.000000150 0.000001798 20 6 -0.000000956 0.000001325 0.000001932 21 6 0.000000631 -0.000000903 0.000003018 22 6 0.000001081 -0.000001556 -0.000001767 23 6 -0.000000511 0.000000695 0.000002116 24 6 0.000000301 -0.000000290 -0.000002112 25 6 -0.000000280 0.000000255 0.000003575 26 6 0.000000597 -0.000000763 -0.000002698 27 6 -0.000000363 0.000000560 -0.000001886 28 6 0.000000296 -0.000000368 -0.000003062 29 6 -0.000000513 0.000000906 -0.000002073 30 6 -0.000000235 0.000000486 -0.000002773 31 6 -0.000000754 0.000000776 -0.000002916 32 1 0.000000521 -0.000000707 -0.000000559 33 1 0.000000538 -0.000000774 0.000000868 34 1 0.000000910 -0.000001309 0.000001034 35 1 -0.000000728 0.000001043 -0.000001267 36 1 -0.000000561 0.000000829 -0.000000869 37 1 -0.000000231 0.000000355 -0.000002028 38 1 -0.000000567 0.000000833 0.000001267 39 1 -0.000001123 0.000001585 0.000001295 40 1 0.000000436 -0.000000641 0.000001911 41 1 -0.000001419 0.000001980 0.000002174 42 1 0.000001006 -0.000001431 0.000002945 43 1 0.000001484 -0.000002065 -0.000002161 44 1 -0.000000531 0.000000728 0.000004087 45 1 0.000001016 -0.000001421 -0.000002930 46 1 -0.000000630 0.000000890 -0.000001391 47 1 0.000000551 -0.000000755 -0.000003442 48 1 -0.000001108 0.000001562 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004087 RMS 0.000001413 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 0.000000025 Search for a local minimum. Step number 236 out of a maximum of 270 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 236 DE= -3.18D-11 DEPred=-5.27D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.82325846D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87499 0.12501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000550 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 -0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 -0.00000 0.00000 0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 -0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 -0.00000 0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 -0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A54 1.92673 0.00000 -0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 -0.00000 0.00000 -0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 0.00000 1.92153 A58 2.10896 0.00000 -0.00000 0.00000 -0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 0.00000 2.06874 A61 2.08509 0.00000 -0.00000 0.00000 -0.00000 2.08509 A62 2.12935 0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A64 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 0.00000 2.12245 A68 2.15712 0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 0.00000 -0.00000 0.00000 -0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A73 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0.00000 -0.76817 D7 1.34184 0.00000 -0.00000 0.00000 0.00000 1.34184 D8 3.00596 -0.00000 -0.00000 0.00000 -0.00000 3.00595 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 -0.00000 -0.00000 0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 -0.00000 0.00000 -0.00000 1.06779 D12 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D13 1.94645 -0.00000 -0.00000 0.00000 -0.00000 1.94645 D14 -2.25698 0.00000 -0.00000 0.00000 -0.00000 -2.25698 D15 -0.18900 -0.00000 -0.00000 0.00000 -0.00000 -0.18900 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 -0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00000 0.00000 -2.99359 D19 0.15651 -0.00000 0.00000 -0.00000 0.00000 0.15651 D20 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 -0.00000 0.00000 -0.00000 3.13242 D26 0.01776 0.00000 -0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 0.00000 0.00000 -0.00000 0.00000 3.13917 D30 -0.93556 0.00000 -0.00000 0.00000 -0.00000 -0.93556 D31 1.22204 0.00000 -0.00000 0.00000 -0.00000 1.22204 D32 -3.01103 -0.00000 -0.00000 0.00000 -0.00000 -3.01103 D33 -3.00616 -0.00000 -0.00000 0.00000 -0.00000 -3.00616 D34 -0.84856 -0.00000 -0.00000 0.00000 -0.00000 -0.84856 D35 1.20156 -0.00000 -0.00000 0.00000 -0.00000 1.20155 D36 1.16988 -0.00000 -0.00000 0.00000 -0.00000 1.16988 D37 -2.95571 0.00000 -0.00000 0.00000 -0.00000 -2.95571 D38 -0.90560 -0.00000 -0.00000 0.00000 -0.00000 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 -0.00000 0.00000 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00000 0.00000 -2.95443 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 0.00000 0.00000 0.00000 0.00000 -2.96674 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 -0.00000 0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 -0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 -0.00000 0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 -0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 0.00000 -0.00000 0.00000 -0.00000 -0.95500 D53 2.17548 0.00000 -0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 -0.00000 0.00000 -0.00000 1.11581 D55 -0.98269 -0.00000 -0.00000 0.00000 -0.00000 -0.98269 D56 -3.07510 -0.00000 -0.00000 0.00000 -0.00000 -3.07510 D57 -1.05331 0.00000 -0.00000 0.00000 -0.00000 -1.05331 D58 3.13138 0.00000 -0.00000 0.00000 -0.00000 3.13138 D59 1.03897 0.00000 -0.00000 0.00000 -0.00000 1.03897 D60 -3.12169 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.215746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634592 2.626971 2 9 0 -3.562402 -1.015004 1.752418 3 9 0 -6.953959 -0.905614 -1.479331 4 8 0 -0.769885 0.274432 -1.204629 5 7 0 -2.137354 1.986085 0.763355 6 7 0 1.555959 -1.068996 0.257763 7 7 0 -1.854326 2.696423 -0.350205 8 7 0 -3.725111 3.485994 0.631383 9 7 0 8.612481 0.930545 -1.744898 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583184 0.304558 12 6 0 -1.380414 0.793586 1.067053 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802348 -2.536697 -0.889503 15 6 0 0.488940 -1.406931 0.914056 16 6 0 -3.934270 -0.801761 0.468429 17 6 0 -3.417882 -0.209598 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972020 0.160022 20 6 0 -4.752572 -0.369360 -2.133836 21 6 0 -3.259358 2.458856 1.324986 22 6 0 2.411236 -1.234797 2.402464 23 6 0 -5.660626 -0.748168 -1.155031 24 6 0 3.942457 -0.572230 0.492001 25 6 0 -2.835255 3.584359 -0.383843 26 6 0 5.139126 -0.645827 1.221785 27 6 0 3.981915 -0.108074 -0.832029 28 6 0 6.341864 -0.258882 0.652613 29 6 0 5.179305 0.280032 -1.412981 30 6 0 6.366936 0.207628 -0.670675 31 6 0 7.604551 0.605893 -1.262793 32 1 0 -1.531692 -2.009323 1.068487 33 1 0 -0.329686 1.063319 1.196408 34 1 0 -1.763219 0.383642 2.000269 35 1 0 -0.133371 -2.135606 -1.652293 36 1 0 -1.793938 -2.674856 -1.328523 37 1 0 -0.424946 -3.511908 -0.571103 38 1 0 -0.984560 1.224259 -1.279141 39 1 0 -2.686335 0.080448 -2.518306 40 1 0 -5.988808 -1.266224 0.920302 41 1 0 -5.089209 -0.205160 -3.151716 42 1 0 -3.685208 2.035952 2.223801 43 1 0 3.094480 -1.210502 3.240059 44 1 0 -2.900081 4.327751 -1.166258 45 1 0 5.136996 -1.019425 2.240754 46 1 0 3.056248 -0.054366 -1.394957 47 1 0 7.263712 -0.320129 1.221976 48 1 0 5.202760 0.640894 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546380 4.266723 6.301646 0.000000 5 N 4.998363 3.466344 6.049070 2.944942 0.000000 6 N 2.562184 5.332403 8.686938 3.058258 4.819720 7 N 5.870429 4.594914 6.344750 2.787847 1.350815 8 N 7.094310 4.641355 5.845238 4.734811 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088934 10 C 3.816019 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593834 2.915784 6.358912 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112566 6.391452 2.828924 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232848 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254462 9.944075 4.298827 5.637185 19 C 6.553965 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558640 21 C 5.883527 3.513152 5.730090 4.167510 1.340835 22 C 1.712618 6.012921 10.143155 5.040678 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622834 11.078320 5.079524 6.601720 25 C 7.016874 5.123134 6.190613 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453742 7.751405 27 C 4.966722 8.026120 10.984007 4.781710 6.661547 28 C 6.077430 9.993787 13.481186 7.369583 8.772074 29 C 6.285474 9.386922 12.191237 5.952840 7.821799 30 C 6.759674 10.293588 13.391769 7.157079 8.805810 31 C 8.184273 11.679882 14.638366 8.381195 10.045642 32 H 2.797566 2.362248 6.091841 3.311034 4.052557 33 H 3.242706 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292314 6.380720 3.357084 2.058581 35 H 4.400370 4.960449 6.932764 2.532555 5.180698 36 H 4.822500 3.921068 5.456994 3.124474 5.120377 37 H 3.893429 4.634319 7.088418 3.854441 5.911095 38 H 5.145698 4.566170 6.341148 0.976631 2.465988 39 H 6.426532 4.495174 4.501601 2.331556 3.834335 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370547 42 H 5.779746 3.089599 5.748977 4.832825 2.128672 43 H 2.449532 6.823883 11.105707 6.074011 6.612437 44 H 7.958810 6.123918 6.627221 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959597 8.008243 46 H 4.892908 7.391571 10.046691 3.844949 5.982914 47 H 6.781244 10.861352 14.483855 8.413121 9.690666 48 H 7.109331 9.854717 12.292002 6.109322 8.119398 6 7 8 9 10 6 N 0.000000 7 N 5.116449 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602850 10.705959 12.821592 0.000000 10 C 3.190639 2.945206 4.382874 10.306599 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381897 1.549781 13 C 4.631073 3.311404 4.125338 11.732354 1.531776 14 C 3.005325 5.364984 6.865017 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151340 4.295946 12.857709 2.570216 17 C 5.440478 3.593329 4.419217 12.084300 2.544849 18 C 1.375787 5.981903 7.792361 6.859242 4.381875 19 C 6.831902 5.041406 4.743084 14.145610 3.860762 20 C 6.782831 4.580414 4.854469 13.433751 3.839953 21 C 6.063991 2.199277 1.324018 12.357205 3.507058 22 C 2.314894 6.420803 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986544 14.383588 4.326882 24 C 2.448881 6.707913 8.676417 5.391770 5.483916 25 C 6.430251 1.323550 1.353589 11.829872 4.039279 26 C 3.734635 7.908867 9.797716 4.832220 6.781080 27 C 2.827769 6.493002 8.628856 4.832619 5.528873 28 C 4.870019 8.770234 10.740975 3.509772 7.875788 29 C 4.211875 7.512683 9.682264 3.509991 6.822340 30 C 5.063325 8.595694 10.690765 2.592111 7.896374 31 C 6.457771 9.730031 11.842472 1.163507 9.212537 32 H 3.327924 4.925528 5.933015 10.929877 2.141533 33 H 2.997246 2.717272 4.209218 9.414419 2.165401 34 H 4.020377 3.298785 3.917583 11.044480 2.202767 35 H 2.764019 5.292034 7.051111 9.268214 2.818813 36 H 4.039418 5.459982 6.747351 11.021154 2.763029 37 H 3.252510 6.374583 7.829924 10.138455 3.497047 38 H 3.751710 1.945940 4.034373 9.612825 1.929712 39 H 5.198541 3.498032 4.753666 11.357115 2.708862 40 H 7.576369 5.866064 5.271753 15.004225 4.724331 41 H 7.518578 5.170311 5.458683 13.820466 4.711520 42 H 6.401238 3.227051 2.154068 12.969413 3.907830 43 H 3.358744 7.255670 8.681538 7.738360 5.765995 44 H 7.142058 2.102564 2.149592 12.017276 4.873371 45 H 4.093720 8.330617 10.071039 5.636205 7.081812 46 H 2.451902 5.724692 7.913725 5.653692 4.736441 47 H 5.836862 9.731905 11.644296 3.490803 8.861388 48 H 4.845707 7.640647 9.859625 3.491151 7.146759 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829219 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402292 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828859 20 C 4.740004 4.792659 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401640 5.991362 5.400270 22 C 3.912923 4.502696 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183841 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006141 6.469601 6.135780 26 C 6.153827 6.678342 8.287732 6.582860 4.722099 27 C 5.200115 5.759694 6.970139 5.365695 4.115424 28 C 7.343975 7.804680 9.381882 7.655477 5.970184 29 C 6.561701 7.031658 8.235477 6.632357 5.500952 30 C 7.521938 7.961436 9.361831 7.679702 6.298334 31 C 8.895119 9.284019 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617634 34 H 2.745131 1.088800 2.861437 4.219294 3.075424 35 H 2.163787 4.186899 3.522894 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612735 4.906707 40 H 5.162142 5.049916 3.426957 5.638162 6.479279 41 H 5.623025 5.705319 3.426524 5.378741 7.006461 42 H 4.968732 2.862450 3.710857 6.238003 5.567081 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978520 45 H 6.339615 6.865946 8.569700 6.883054 4.849198 46 H 4.546123 5.144365 6.109925 4.615866 3.708375 47 H 8.285436 8.716954 10.374167 8.627447 6.868297 48 H 7.026930 7.458888 8.474976 6.967855 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438142 4.091326 6.838661 4.145970 4.710833 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467750 9.231650 9.085136 25 C 4.601332 4.081835 7.278770 5.196784 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449034 27 C 8.052228 7.459987 2.478453 9.349482 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439537 29 C 9.368416 8.618611 3.758438 10.645430 9.979154 30 C 10.413033 9.855471 4.267171 11.730556 11.230191 31 C 11.752574 11.064296 5.695749 13.053184 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123288 4.468835 3.610861 5.446874 5.718829 34 H 2.909498 4.161984 4.710941 4.189727 5.156944 35 H 4.552300 3.809451 4.074757 5.574065 4.968755 36 H 3.364305 2.985235 5.339776 4.150919 3.836321 37 H 4.554216 4.615819 4.323923 5.523069 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149298 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346040 4.591598 7.107795 3.979083 5.090559 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482121 4.606836 7.994557 5.956905 5.141088 45 H 9.245344 9.484005 2.740934 10.617537 10.833429 46 H 7.273112 6.486975 2.665757 8.524221 7.850021 47 H 11.233637 11.093888 4.655402 12.600035 12.476176 48 H 9.695568 8.687906 4.628098 10.914053 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711855 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229555 7.998857 0.000000 26 C 8.954566 3.030226 11.058679 1.403573 9.168603 27 C 7.979843 3.768087 9.669159 1.403586 7.765871 28 C 10.001083 4.411828 12.147705 2.425106 10.003213 29 C 9.135358 4.951215 10.891640 2.425923 8.729884 30 C 10.085446 5.212708 12.075197 2.799659 9.806370 31 C 11.320539 6.617610 13.334542 4.228263 10.891894 32 H 4.797421 4.233919 4.856195 5.688926 5.924342 33 H 3.247620 3.774728 6.101612 4.628436 3.889821 34 H 2.645932 4.495240 5.140690 5.978570 4.132535 35 H 6.304369 4.871091 5.720384 4.863591 6.451910 36 H 5.961844 5.803234 4.323599 6.375074 6.415181 37 H 6.875978 4.698006 5.949082 5.370857 7.496777 38 H 3.671568 5.579660 5.076560 5.535324 3.129969 39 H 4.555884 7.206183 3.375134 7.309502 4.105546 40 H 4.635719 8.529862 2.164046 9.964693 5.930755 41 H 5.521431 9.389662 2.146654 9.745892 5.205947 42 H 1.080770 6.920720 4.803135 8.245182 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443052 44 H 3.134987 8.478668 5.778035 8.577876 1.081206 45 H 9.134322 2.739033 11.322260 2.164496 9.572885 46 H 7.321289 4.028630 8.747732 2.148060 6.998035 47 H 10.884319 5.077075 13.148076 3.409862 10.945905 48 H 9.437147 5.892750 11.026528 3.411013 8.802629 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729724 4.906794 6.823014 6.145847 7.004495 34 H 7.021981 6.424193 8.241443 7.736901 8.559459 35 H 6.187002 4.660396 7.124841 5.840984 6.979133 36 H 7.660836 6.339980 8.715108 7.573943 8.679938 37 H 6.510589 5.574458 7.607192 6.818738 7.744321 38 H 6.873965 5.161482 7.720614 6.237204 7.446359 39 H 8.703654 6.880743 9.574876 7.945430 9.240758 40 H 11.149292 10.189568 12.374647 11.513552 12.544635 41 H 11.132859 9.363529 12.047624 10.425977 11.728990 42 H 9.277115 8.527587 10.405628 9.741100 10.619151 43 H 2.927946 4.311007 4.259808 5.312153 5.292816 44 H 9.750286 8.194518 10.476595 9.039987 10.153748 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319197 3.301865 0.000000 34 H 9.922302 2.578392 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726968 0.000000 36 H 9.954859 2.501472 4.742707 4.520644 1.775697 37 H 9.050278 2.484131 4.905698 4.855744 1.774315 38 H 8.611358 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621860 3.489770 40 H 13.894249 4.521066 6.126065 4.663046 6.454473 41 H 12.859136 5.806982 6.570257 6.160507 5.525869 42 H 11.902104 4.726165 3.641577 2.544433 6.711300 43 H 6.626893 5.172554 4.590391 5.260762 5.933796 44 H 11.144901 6.857484 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942483 7.045523 6.646687 46 H 4.597876 5.562339 4.407828 5.911572 3.817257 47 H 2.673531 8.957460 7.718438 9.087713 8.140898 48 H 2.673378 8.041148 6.631969 8.262822 6.066129 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982541 4.821386 0.000000 39 H 3.131079 4.670171 2.395802 0.000000 40 H 4.963709 6.182553 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195776 7.015666 4.496993 5.225833 4.232027 43 H 6.849300 5.675190 6.556661 8.260940 9.374994 44 H 7.091290 8.242618 3.648784 4.462433 6.722093 45 H 7.969820 6.712243 7.409267 9.222954 11.206606 46 H 5.513228 4.975142 4.239862 5.852978 9.414992 47 H 9.700042 8.515753 8.756410 10.637368 13.289673 48 H 7.821455 7.238495 6.321573 7.909402 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990825 0.000000 43 H 10.432558 7.585277 0.000000 44 H 5.411248 4.166685 9.274839 0.000000 45 H 11.589523 9.336322 2.281883 10.236924 0.000000 46 H 8.334112 7.931714 4.777184 7.398183 4.298749 47 H 13.104849 11.244272 4.716770 11.428436 2.459644 48 H 10.351437 10.132066 6.331952 8.992328 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053780417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511131517 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1301 817. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001184 -0.000001691 -0.000001401 2 9 0.000000815 -0.000001168 0.000001059 3 9 -0.000000597 0.000000900 0.000002606 4 8 -0.000000548 0.000000728 0.000000501 5 7 0.000000366 -0.000000604 0.000002307 6 7 0.000000169 -0.000000132 -0.000001357 7 7 -0.000000128 0.000000191 0.000002539 8 7 0.000000323 -0.000000400 0.000003937 9 7 -0.000000859 0.000001141 -0.000003221 10 6 0.000000057 0.000000020 0.000000623 11 6 0.000000147 -0.000000181 -0.000000613 12 6 0.000000516 -0.000000692 0.000001148 13 6 -0.000000123 0.000000302 0.000001021 14 6 -0.000000362 0.000000531 -0.000001244 15 6 0.000000439 -0.000000610 -0.000001038 16 6 0.000000174 -0.000000355 0.000001348 17 6 -0.000000862 0.000001102 0.000001349 18 6 0.000000466 -0.000000704 -0.000001831 19 6 0.000000031 -0.000000146 0.000001777 20 6 -0.000000944 0.000001312 0.000001979 21 6 0.000000586 -0.000000823 0.000003011 22 6 0.000001110 -0.000001546 -0.000001829 23 6 -0.000000529 0.000000718 0.000002000 24 6 0.000000298 -0.000000306 -0.000002085 25 6 -0.000000298 0.000000224 0.000003656 26 6 0.000000494 -0.000000793 -0.000002721 27 6 -0.000000442 0.000000528 -0.000001784 28 6 0.000000255 -0.000000491 -0.000002784 29 6 -0.000000789 0.000000937 -0.000002215 30 6 -0.000000394 0.000000427 -0.000002664 31 6 -0.000000185 0.000000945 -0.000003192 32 1 0.000000494 -0.000000709 -0.000000554 33 1 0.000000535 -0.000000783 0.000000860 34 1 0.000000893 -0.000001328 0.000001074 35 1 -0.000000724 0.000001045 -0.000001274 36 1 -0.000000578 0.000000828 -0.000000878 37 1 -0.000000235 0.000000356 -0.000002027 38 1 -0.000000573 0.000000809 0.000001271 39 1 -0.000001118 0.000001575 0.000001310 40 1 0.000000434 -0.000000637 0.000001929 41 1 -0.000001403 0.000001970 0.000002208 42 1 0.000000987 -0.000001464 0.000003013 43 1 0.000001484 -0.000002068 -0.000002156 44 1 -0.000000528 0.000000714 0.000004095 45 1 0.000001032 -0.000001429 -0.000002966 46 1 -0.000000604 0.000000908 -0.000001384 47 1 0.000000610 -0.000000758 -0.000003455 48 1 -0.000001075 0.000001607 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000040 Search for a local minimum. Step number 237 out of a maximum of 270 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 237 DE= -1.09D-11 DEPred=-1.22D-12 R= 8.98D+00 Trust test= 8.98D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.21509444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004512 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 -0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -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 0.000260 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.419727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634639 2.626965 2 9 0 -3.562395 -1.014979 1.752431 3 9 0 -6.953975 -0.905596 -1.479294 4 8 0 -0.769889 0.274393 -1.204657 5 7 0 -2.137322 1.986084 0.763321 6 7 0 1.555950 -1.069003 0.257764 7 7 0 -1.854301 2.696404 -0.350252 8 7 0 -3.725052 3.486024 0.631359 9 7 0 8.612456 0.930631 -1.744865 10 6 0 -1.497531 -0.216590 -0.102442 11 6 0 -0.873338 -1.583202 0.304557 12 6 0 -1.380393 0.793580 1.067027 13 6 0 -2.971693 -0.418619 -0.466269 14 6 0 -0.802360 -2.536728 -0.889494 15 6 0 0.488934 -1.406953 0.914055 16 6 0 -3.934270 -0.801749 0.468442 17 6 0 -3.417892 -0.209622 -1.772298 18 6 0 2.655406 -0.964881 1.078217 19 6 0 -5.274560 -0.971997 0.160048 20 6 0 -4.752587 -0.369374 -2.133823 21 6 0 -3.259307 2.458885 1.324966 22 6 0 2.411233 -1.234837 2.402460 23 6 0 -5.660637 -0.748159 -1.155006 24 6 0 3.942446 -0.572230 0.492007 25 6 0 -2.835213 3.584359 -0.383884 26 6 0 5.139122 -0.645872 1.221774 27 6 0 3.981893 -0.108010 -0.832001 28 6 0 6.341857 -0.258906 0.652610 29 6 0 5.179279 0.280119 -1.412946 30 6 0 6.366917 0.207671 -0.670655 31 6 0 7.604529 0.605959 -1.262766 32 1 0 -1.531702 -2.009329 1.068490 33 1 0 -0.329662 1.063303 1.196373 34 1 0 -1.763197 0.383650 2.000249 35 1 0 -0.133376 -2.135651 -1.652284 36 1 0 -1.793949 -2.674881 -1.328517 37 1 0 -0.424969 -3.511939 -0.571082 38 1 0 -0.984555 1.224221 -1.279176 39 1 0 -2.686347 0.080406 -2.518314 40 1 0 -5.988810 -1.266184 0.920337 41 1 0 -5.089231 -0.205185 -3.151702 42 1 0 -3.685151 2.036001 2.223794 43 1 0 3.094480 -1.210549 3.240054 44 1 0 -2.900037 4.327742 -1.166308 45 1 0 5.136999 -1.019524 2.240724 46 1 0 3.056221 -0.054268 -1.394918 47 1 0 7.263711 -0.320189 1.221960 48 1 0 5.202727 0.641031 -2.436252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686024 0.000000 4 O 4.546402 4.266725 6.301645 0.000000 5 N 4.998387 3.466346 6.049073 2.944944 0.000000 6 N 2.562184 5.332392 8.686938 3.058253 4.819689 7 N 5.870458 4.594913 6.344748 2.787847 1.350815 8 N 7.094331 4.641367 5.845265 4.734820 2.188177 9 N 9.345411 12.815751 15.676608 9.420767 11.088855 10 C 3.816033 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373023 2.395640 3.814174 12 C 3.593857 2.915785 6.358913 2.408903 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826776 14 C 3.952692 4.112576 6.391465 2.828920 4.996974 15 C 1.749285 4.155692 7.834307 2.983370 4.293325 16 C 5.234480 1.353656 3.594869 3.737733 3.329863 17 C 6.232855 3.618452 3.615814 2.751075 3.590313 18 C 2.536819 6.254448 9.944073 4.298832 5.637162 19 C 6.553962 2.338598 2.347826 4.869083 4.353899 20 C 7.393724 4.115377 2.358401 4.140009 4.558644 21 C 5.883546 3.513163 5.730111 4.167517 1.340834 22 C 1.712618 6.012912 10.143153 5.040695 5.809515 23 C 7.505221 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622817 11.078319 5.079521 6.601679 25 C 7.016901 5.123138 6.190624 3.986867 2.087490 26 C 4.703081 8.725494 12.393798 6.453748 7.751388 27 C 4.966721 8.026093 10.984004 4.781687 6.661462 28 C 6.077429 9.993771 13.481186 7.369584 8.772042 29 C 6.285472 9.386893 12.191234 5.952816 7.821708 30 C 6.759672 10.293564 13.391768 7.157067 8.805744 31 C 8.184271 11.679856 14.638365 8.381180 10.045568 32 H 2.797562 2.362249 6.091837 3.311034 4.052559 33 H 3.242735 3.883172 7.410620 2.565370 2.075258 34 H 3.292192 2.292311 6.380717 3.357084 2.058581 35 H 4.400357 4.960460 6.932787 2.532554 5.180699 36 H 4.822490 3.921086 5.457011 3.124462 5.120379 37 H 3.893407 4.634325 7.088427 3.854439 5.911095 38 H 5.145723 4.566171 6.341147 0.976631 2.465989 39 H 6.426541 4.495174 4.501601 2.331553 3.834340 40 H 6.972097 2.577397 2.611474 5.841756 5.043397 41 H 8.346445 5.199761 2.600923 4.762111 5.370552 42 H 5.779760 3.089617 5.749006 4.832834 2.128672 43 H 2.449534 6.823874 11.105705 6.074031 6.612444 44 H 7.958838 6.123922 6.627232 4.579153 3.128668 45 H 4.435731 8.713088 12.650817 6.959611 8.008255 46 H 4.892906 7.391539 10.046687 3.844910 5.982802 47 H 6.781244 10.861340 14.483855 8.413127 9.690648 48 H 7.109329 9.854684 12.291999 6.109287 8.119283 6 7 8 9 10 6 N 0.000000 7 N 5.116423 0.000000 8 N 6.984041 2.255387 0.000000 9 N 7.602850 10.705881 12.821489 0.000000 10 C 3.190627 2.945205 4.382883 10.306576 0.000000 11 C 2.483552 4.439155 5.825472 10.024958 1.556564 12 C 3.570186 2.419506 3.596733 10.381837 1.549781 13 C 4.631066 3.311403 4.125357 11.732340 1.531777 14 C 3.005336 5.364982 6.865032 10.069409 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500757 4.151338 4.295964 12.857690 2.570217 17 C 5.440477 3.593330 4.419243 12.084296 2.544849 18 C 1.375787 5.981888 7.792335 6.859242 4.381869 19 C 6.831897 5.041403 4.743106 14.145596 3.860762 20 C 6.782832 4.580413 4.854498 13.433751 3.839953 21 C 6.063960 2.199276 1.324018 12.357111 3.507066 22 C 2.314894 6.420815 7.942124 7.768186 4.752873 23 C 7.360570 5.196233 4.986571 14.383583 4.326882 24 C 2.448881 6.707879 8.676369 5.391769 5.483903 25 C 6.430226 1.323550 1.353589 11.829779 4.039284 26 C 3.734633 7.908858 9.797691 4.832221 6.781076 27 C 2.827773 6.492917 8.628760 4.832619 5.528846 28 C 4.870017 8.770210 10.740931 3.509773 7.875779 29 C 4.211878 7.512589 9.682155 3.509991 6.822312 30 C 5.063325 8.595631 10.690682 2.592112 7.896354 31 C 6.457772 9.729959 11.842377 1.163507 9.212515 32 H 3.327925 4.925528 5.933024 10.929880 2.141533 33 H 2.997207 2.717276 4.209215 9.414348 2.165402 34 H 4.020347 3.298786 3.917583 11.044421 2.202765 35 H 2.764026 5.292034 7.051127 9.268237 2.818816 36 H 4.039425 5.459977 6.747371 11.021177 2.763027 37 H 3.252532 6.374581 7.829936 10.138503 3.497047 38 H 3.751697 1.945939 4.034380 9.612787 1.929711 39 H 5.198542 3.498033 4.753691 11.357115 2.708861 40 H 7.576364 5.866061 5.271772 15.004208 4.724332 41 H 7.518581 5.170311 5.458714 13.820473 4.711521 42 H 6.401208 3.227051 2.154067 12.969318 3.907841 43 H 3.358744 7.255688 8.681538 7.738354 5.766003 44 H 7.142035 2.102564 2.149592 12.017179 4.873376 45 H 4.093714 8.330639 10.071046 5.636207 7.081816 46 H 2.451909 5.724574 7.913604 5.653692 4.736402 47 H 5.836860 9.731897 11.644268 3.490804 8.861384 48 H 4.845712 7.640523 9.859486 3.491151 7.146722 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061293 0.000000 15 C 1.502776 2.891388 3.854613 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829231 4.486599 17 C 3.560169 3.635874 1.395881 3.610509 4.890131 18 C 3.665093 4.402270 5.860724 4.277702 2.217201 19 C 4.445808 4.370859 2.449836 4.852885 5.828856 20 C 4.740005 4.792661 2.440234 4.674406 6.151396 21 C 4.803389 2.523904 3.401657 5.991375 5.400265 22 C 3.912923 4.502698 6.154000 4.781116 2.437255 23 C 5.074037 5.063090 2.795241 5.183854 6.521675 24 C 4.924325 5.525278 6.981920 5.317986 3.577937 25 C 5.570152 3.465558 4.006151 6.469609 6.135780 26 C 6.153825 6.678327 8.287730 6.582857 4.722096 27 C 5.200118 5.759625 6.970122 5.365730 4.115426 28 C 7.343973 7.804653 9.381877 7.655481 5.970182 29 C 6.561704 7.031586 8.235459 6.632393 5.500954 30 C 7.521939 7.961384 9.361819 7.679723 6.298334 31 C 8.895120 9.283962 10.655545 8.982850 7.708571 32 H 1.094815 2.806991 2.638071 2.154946 2.114161 33 H 2.845156 1.092482 3.455547 4.187423 2.617627 34 H 2.745127 1.088800 2.861435 4.219293 3.075413 35 H 2.163787 4.186896 3.522907 1.090987 2.739410 36 H 2.169382 4.235550 2.687242 1.093196 3.442140 37 H 2.165134 4.704650 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728876 39 H 3.744756 3.881855 2.131041 3.612735 4.906710 40 H 5.162145 5.049916 3.426957 5.638177 6.479276 41 H 5.623025 5.705321 3.426524 5.378749 7.006464 42 H 4.968741 2.862451 3.710878 6.238020 5.567075 43 H 4.949706 5.363121 7.152792 5.830718 3.498245 44 H 6.419518 4.448303 4.798242 7.183163 6.978521 45 H 6.339608 6.865953 8.569702 6.883034 4.849192 46 H 4.546130 5.144275 6.109901 4.615919 3.708380 47 H 8.285433 8.716938 10.374165 8.627443 6.868294 48 H 7.026935 7.458800 8.474954 6.967904 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619839 6.751356 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438159 4.091346 6.838632 4.145989 4.710855 22 C 6.647812 7.242816 1.373360 8.010550 8.523334 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880094 7.709289 1.467750 9.231641 9.085138 25 C 4.601340 4.081850 7.278751 5.196792 4.729758 26 C 9.105946 9.076193 2.508231 10.472745 10.449038 27 C 8.052209 7.459980 2.478454 9.349468 8.834828 28 C 10.292103 10.056605 3.777494 11.648701 11.439541 29 C 9.368396 8.618604 3.758438 10.645415 9.979152 30 C 10.413017 9.855468 4.267171 11.730544 11.230192 31 C 11.752557 11.064293 5.695749 13.053171 12.426115 32 H 2.755112 3.855740 4.315419 3.988773 4.828909 33 H 4.123288 4.468838 3.610834 5.446873 5.718832 34 H 2.909494 4.161982 4.710916 4.189723 5.156941 35 H 4.552315 3.809467 4.074757 5.574084 4.968775 36 H 3.364322 2.985236 5.339778 4.150938 3.836328 37 H 4.554222 4.615821 4.323934 5.523078 5.571907 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846462 2.167060 8.857130 3.404415 1.084604 42 H 3.346064 4.591622 7.107763 3.979110 5.090587 43 H 7.566523 8.278678 2.219612 8.920996 9.547910 44 H 5.482127 4.606850 7.994542 5.956912 5.141102 45 H 9.245341 9.484010 2.740932 10.617534 10.833433 46 H 7.273088 6.486964 2.665758 8.524204 7.850017 47 H 11.233631 11.093892 4.655401 12.600029 12.476182 48 H 9.695544 8.687895 4.628098 10.914036 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711875 8.834451 0.000000 24 C 7.857909 2.536433 9.744886 0.000000 25 C 2.089669 7.649416 5.229566 7.998817 0.000000 26 C 8.954540 3.030227 11.058678 1.403573 9.168589 27 C 7.979752 3.768084 9.669153 1.403586 7.765780 28 C 10.001040 4.411827 12.147704 2.425106 10.003180 29 C 9.135257 4.951212 10.891634 2.425923 8.729780 30 C 10.085369 5.212706 12.075193 2.799659 9.806297 31 C 11.320452 6.617608 13.334538 4.228263 10.891810 32 H 4.797430 4.233917 4.856191 5.688927 5.924346 33 H 3.247615 3.774732 6.101613 4.628391 3.889823 34 H 2.645931 4.495236 5.140687 5.978534 4.132535 35 H 6.304381 4.871084 5.720406 4.863598 6.451920 36 H 5.961862 5.803230 4.323614 6.375083 6.415189 37 H 6.875988 4.697999 5.949090 5.370881 7.496784 38 H 3.671573 5.579677 5.076558 5.535311 3.129973 39 H 4.555901 7.206193 3.375134 7.309505 4.105561 40 H 4.635735 8.529853 2.164046 9.964682 5.930761 41 H 5.521453 9.389668 2.146654 9.745898 5.205964 42 H 1.080770 6.920708 4.803163 8.245131 3.149570 43 H 7.583068 1.081193 9.807264 2.945889 8.443064 44 H 3.134987 8.478678 5.778045 8.577838 1.081206 45 H 9.134325 2.739035 11.322260 2.164496 9.572903 46 H 7.321175 4.028627 8.747724 2.148060 6.997914 47 H 10.884290 5.077076 13.148076 3.409862 10.945889 48 H 9.437022 5.892746 11.026519 3.411013 8.802493 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810463 6.134054 8.076501 7.512415 8.386173 33 H 5.729706 4.906708 6.822981 6.145759 7.004432 34 H 7.021962 6.424129 8.241414 7.736834 8.559408 35 H 6.186993 4.660432 7.124840 5.841021 6.979152 36 H 7.660832 6.340009 8.715110 7.573973 8.679956 37 H 6.510591 5.574518 7.607206 6.818801 7.744362 38 H 6.873968 5.161435 7.720607 6.237153 7.446329 39 H 8.703661 6.880740 9.574882 7.945427 9.240760 40 H 11.149284 10.189552 12.374636 11.513535 12.544620 41 H 11.132866 9.363532 12.047632 10.425981 11.728997 42 H 9.277083 8.527498 10.405580 9.741002 10.619072 43 H 2.927947 4.311001 4.259806 5.312145 5.292810 44 H 9.750275 8.194426 10.476565 9.039881 10.153675 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150609 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319129 3.301867 0.000000 34 H 9.922247 2.578393 1.778530 0.000000 35 H 8.218474 3.061680 4.287969 4.726964 0.000000 36 H 9.954880 2.501475 4.742703 4.520646 1.775697 37 H 9.050324 2.484128 4.905693 4.855740 1.774315 38 H 8.611323 4.033207 2.565760 3.473827 3.486037 39 H 10.380498 4.308754 4.507655 4.621858 3.489782 40 H 13.894234 4.521064 6.126064 4.663042 6.454492 41 H 12.859144 5.806976 6.570260 6.160505 5.525889 42 H 11.902016 4.726178 3.641571 2.544433 6.711316 43 H 6.626887 5.172552 4.590401 5.260762 5.933787 44 H 11.144815 6.857487 4.779712 5.184144 7.047413 45 H 4.583159 6.842910 5.942493 7.045526 6.646661 46 H 4.597877 5.562345 4.407716 5.911491 3.817318 47 H 2.673531 8.957457 7.718420 9.087694 8.140889 48 H 2.673378 8.041155 6.631863 8.262741 6.066182 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982531 4.821385 0.000000 39 H 3.131070 4.670170 2.395803 0.000000 40 H 4.963731 6.182562 6.006875 4.954178 0.000000 41 H 4.503585 6.272922 4.732644 2.501318 4.303077 42 H 6.195802 7.015679 4.496999 5.225853 4.232052 43 H 6.849295 5.675181 6.556682 8.260952 9.374984 44 H 7.091295 8.242624 3.648787 4.462448 6.722098 45 H 7.969801 6.712218 7.409286 9.222962 11.206600 46 H 5.513273 4.975227 4.239788 5.852969 9.414974 47 H 9.700037 8.515754 8.756413 10.637377 13.289665 48 H 7.821498 7.238577 6.321503 7.909395 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990852 0.000000 43 H 10.432565 7.585266 0.000000 44 H 5.411265 4.166685 9.274854 0.000000 45 H 11.589529 9.336318 2.281893 10.236946 0.000000 46 H 8.334114 7.931607 4.777176 7.398060 4.298750 47 H 13.104858 11.244237 4.716771 11.428423 2.459645 48 H 10.351442 10.131946 6.331943 8.992185 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056899093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514250850 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001386 -0.000001729 -0.000001172 2 9 0.000000928 -0.000001127 0.000000971 3 9 -0.000000686 0.000000917 0.000002528 4 8 -0.000000573 0.000000936 0.000000780 5 7 0.000000105 -0.000000147 0.000002050 6 7 0.000000001 -0.000000410 -0.000001357 7 7 -0.000000170 0.000000234 0.000002544 8 7 -0.000000101 -0.000000728 0.000004028 9 7 -0.000000616 0.000001141 -0.000003305 10 6 -0.000000289 0.000000236 0.000000348 11 6 0.000000224 -0.000000487 -0.000000564 12 6 0.000000287 -0.000000867 0.000001070 13 6 -0.000000266 0.000000178 0.000001570 14 6 -0.000000405 0.000000760 -0.000001142 15 6 0.000000317 -0.000000441 -0.000001457 16 6 0.000000393 -0.000000216 0.000000861 17 6 -0.000000638 0.000001124 0.000001581 18 6 0.000000887 -0.000000490 -0.000001587 19 6 0.000000048 -0.000000129 0.000001647 20 6 -0.000000914 0.000001350 0.000001799 21 6 0.000000577 -0.000000775 0.000003348 22 6 0.000000986 -0.000001506 -0.000002015 23 6 -0.000000557 0.000000551 0.000002477 24 6 0.000000005 -0.000000365 -0.000002252 25 6 0.000000547 0.000000029 0.000003456 26 6 0.000000395 -0.000000745 -0.000002710 27 6 -0.000000239 0.000000424 -0.000001550 28 6 0.000000528 -0.000000178 -0.000003486 29 6 -0.000000402 0.000000946 -0.000002086 30 6 -0.000000208 0.000000379 -0.000002604 31 6 -0.000001023 0.000000777 -0.000002834 32 1 0.000000462 -0.000000739 -0.000000576 33 1 0.000000570 -0.000000811 0.000000790 34 1 0.000000981 -0.000001207 0.000001135 35 1 -0.000000746 0.000001004 -0.000001283 36 1 -0.000000593 0.000000809 -0.000000906 37 1 -0.000000196 0.000000289 -0.000002048 38 1 -0.000000549 0.000000723 0.000001204 39 1 -0.000001171 0.000001611 0.000001196 40 1 0.000000459 -0.000000623 0.000001871 41 1 -0.000001394 0.000001980 0.000002192 42 1 0.000001026 -0.000001538 0.000003022 43 1 0.000001425 -0.000002103 -0.000002114 44 1 -0.000000594 0.000000717 0.000004150 45 1 0.000001045 -0.000001407 -0.000002909 46 1 -0.000000668 0.000000888 -0.000001391 47 1 0.000000487 -0.000000751 -0.000003476 48 1 -0.000001074 0.000001518 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004150 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000101 Search for a local minimum. Step number 238 out of a maximum of 270 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 238 DE= 1.00D-11 DEPred=-1.42D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.05891720D-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: 0.34086 0.65914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002957 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 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-3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.009703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626970 2 9 0 -3.562400 -1.014995 1.752422 3 9 0 -6.953964 -0.905610 -1.479319 4 8 0 -0.769886 0.274420 -1.204638 5 7 0 -2.137344 1.986085 0.763343 6 7 0 1.555956 -1.068998 0.257763 7 7 0 -1.854318 2.696418 -0.350220 8 7 0 -3.725095 3.486002 0.631373 9 7 0 8.612474 0.930572 -1.744888 10 6 0 -1.497532 -0.216577 -0.102432 11 6 0 -0.873333 -1.583190 0.304558 12 6 0 -1.380407 0.793585 1.067045 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536707 -0.889500 15 6 0 0.488938 -1.406938 0.914056 16 6 0 -3.934270 -0.801757 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274557 -0.972012 0.160031 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259344 2.458865 1.324978 22 6 0 2.411236 -1.234808 2.402463 23 6 0 -5.660629 -0.748166 -1.155023 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835243 3.584359 -0.383858 26 6 0 5.139126 -0.645846 1.221780 27 6 0 3.981908 -0.108049 -0.832018 28 6 0 6.341863 -0.258895 0.652610 29 6 0 5.179296 0.280064 -1.412968 30 6 0 6.366930 0.207641 -0.670669 31 6 0 7.604545 0.605914 -1.262785 32 1 0 -1.531695 -2.009325 1.068488 33 1 0 -0.329679 1.063315 1.196396 34 1 0 -1.763212 0.383646 2.000263 35 1 0 -0.133373 -2.135620 -1.652289 36 1 0 -1.793941 -2.674864 -1.328520 37 1 0 -0.424953 -3.511918 -0.571096 38 1 0 -0.984559 1.224247 -1.279152 39 1 0 -2.686338 0.080434 -2.518308 40 1 0 -5.988809 -1.266211 0.920314 41 1 0 -5.089216 -0.205170 -3.151712 42 1 0 -3.685192 2.035967 2.223797 43 1 0 3.094480 -1.210515 3.240057 44 1 0 -2.900068 4.327747 -1.166275 45 1 0 5.136998 -1.019465 2.240742 46 1 0 3.056239 -0.054327 -1.394942 47 1 0 7.263714 -0.320157 1.221968 48 1 0 5.202749 0.640945 -2.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546387 4.266723 6.301646 0.000000 5 N 4.998370 3.466344 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819711 7 N 5.870437 4.594913 6.344750 2.787847 1.350815 8 N 7.094316 4.641357 5.845244 4.734813 2.188177 9 N 9.345412 12.815770 15.676609 9.420780 11.088910 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593841 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826773 14 C 3.952701 4.112569 6.391455 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983365 4.293329 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232850 3.618451 3.615814 2.751075 3.590310 18 C 2.536819 6.254458 9.944074 4.298829 5.637178 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558641 21 C 5.883533 3.513154 5.730095 4.167511 1.340834 22 C 1.712618 6.012918 10.143154 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079523 6.601708 25 C 7.016882 5.123134 6.190616 3.986862 2.087489 26 C 4.703081 8.725503 12.393799 6.453745 7.751403 27 C 4.966721 8.026111 10.984006 4.781702 6.661518 28 C 6.077430 9.993783 13.481186 7.369584 8.772066 29 C 6.285473 9.386912 12.191236 5.952832 7.821769 30 C 6.759673 10.293580 13.391769 7.157076 8.805790 31 C 8.184272 11.679874 14.638366 8.381191 10.045619 32 H 2.797565 2.362248 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565366 2.075257 34 H 3.292180 2.292313 6.380720 3.357084 2.058581 35 H 4.400367 4.960452 6.932770 2.532555 5.180698 36 H 4.822497 3.921074 5.456999 3.124470 5.120378 37 H 3.893423 4.634321 7.088420 3.854440 5.911095 38 H 5.145705 4.566170 6.341148 0.976631 2.465988 39 H 6.426535 4.495174 4.501601 2.331555 3.834337 40 H 6.972100 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370549 42 H 5.779750 3.089601 5.748983 4.832827 2.128672 43 H 2.449532 6.823880 11.105706 6.074017 6.612439 44 H 7.958819 6.123918 6.627224 4.579149 3.128667 45 H 4.435731 8.713094 12.650818 6.959602 8.008252 46 H 4.892907 7.391560 10.046689 3.844935 5.982874 47 H 6.781245 10.861349 14.483855 8.413125 9.690664 48 H 7.109330 9.854706 12.292001 6.109310 8.119359 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984061 2.255388 0.000000 9 N 7.602850 10.705935 12.821561 0.000000 10 C 3.190636 2.945205 4.382876 10.306592 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381879 1.549781 13 C 4.631071 3.311404 4.125342 11.732350 1.531776 14 C 3.005328 5.364984 6.865020 10.069392 2.546714 15 C 1.297479 4.891499 6.463655 8.861477 2.529085 16 C 5.500762 4.151339 4.295949 12.857703 2.570216 17 C 5.440478 3.593330 4.419224 12.084299 2.544849 18 C 1.375787 5.981898 7.792354 6.859242 4.381874 19 C 6.831901 5.041405 4.743089 14.145606 3.860762 20 C 6.782831 4.580415 4.854476 13.433752 3.839953 21 C 6.063982 2.199277 1.324018 12.357177 3.507060 22 C 2.314894 6.420806 7.942126 7.768188 4.752869 23 C 7.360571 5.196236 4.986550 14.383587 4.326882 24 C 2.448881 6.707903 8.676403 5.391770 5.483912 25 C 6.430244 1.323550 1.353589 11.829844 4.039280 26 C 3.734634 7.908867 9.797712 4.832221 6.781080 27 C 2.827770 6.492973 8.628824 4.832619 5.528864 28 C 4.870018 8.770229 10.740965 3.509772 7.875786 29 C 4.211877 7.512651 9.682228 3.509991 6.822331 30 C 5.063325 8.595674 10.690740 2.592111 7.896368 31 C 6.457772 9.730008 11.842443 1.163507 9.212530 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997234 2.717273 4.209217 9.414397 2.165401 34 H 4.020368 3.298785 3.917583 11.044462 2.202766 35 H 2.764022 5.292034 7.051114 9.268222 2.818814 36 H 4.039420 5.459980 6.747356 11.021162 2.763028 37 H 3.252517 6.374582 7.829927 10.138470 3.497047 38 H 3.751706 1.945940 4.034374 9.612814 1.929712 39 H 5.198541 3.498033 4.753673 11.357116 2.708862 40 H 7.576368 5.866063 5.271756 15.004220 4.724331 41 H 7.518579 5.170312 5.458691 13.820469 4.711520 42 H 6.401229 3.227051 2.154068 12.969385 3.907832 43 H 3.358744 7.255675 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017246 4.873372 45 H 4.093717 8.330629 10.071047 5.636206 7.081814 46 H 2.451905 5.724649 7.913682 5.653692 4.736427 47 H 5.836861 9.731906 11.644293 3.490803 8.861388 48 H 4.845709 7.640604 9.859577 3.491151 7.146746 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401644 5.991365 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795242 5.183844 6.521675 24 C 4.924325 5.525303 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678339 8.287732 6.582858 4.722097 27 C 5.200116 5.759671 6.970133 5.365708 4.115425 28 C 7.343974 7.804673 9.381881 7.655477 5.970183 29 C 6.561702 7.031634 8.235471 6.632370 5.500952 30 C 7.521938 7.961420 9.361828 7.679709 6.298334 31 C 8.895120 9.284002 10.655555 8.982834 7.708571 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075421 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881855 2.131041 3.612734 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623024 5.705320 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710862 6.238007 5.567079 43 H 4.949706 5.363116 7.152790 5.830723 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978520 45 H 6.339612 6.865951 8.569701 6.883045 4.849195 46 H 4.546126 5.144333 6.109916 4.615886 3.708377 47 H 8.285434 8.716952 10.374167 8.627444 6.868296 48 H 7.026932 7.458858 8.474968 6.967873 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751355 0.000000 19 C 1.385810 2.786107 7.982952 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091331 6.838653 4.145974 4.710838 22 C 6.647815 7.242811 1.373359 8.010554 8.523330 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601333 4.081839 7.278764 5.196786 4.729748 26 C 9.105951 9.076191 2.508231 10.472750 10.449036 27 C 8.052221 7.459984 2.478453 9.349477 8.834830 28 C 10.292110 10.056604 3.777494 11.648707 11.439539 29 C 9.368409 8.618609 3.758438 10.645425 9.979153 30 C 10.413028 9.855470 4.267171 11.730553 11.230192 31 C 11.752569 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988775 4.828912 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909497 4.161984 4.710933 4.189726 5.156944 35 H 4.552304 3.809455 4.074757 5.574070 4.968760 36 H 3.364310 2.985235 5.339777 4.150924 3.836322 37 H 4.554218 4.615819 4.323927 5.523072 5.571902 38 H 3.982404 2.867090 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650913 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591604 7.107786 3.979089 5.090566 43 H 7.566526 8.278673 2.219612 8.920999 9.547906 44 H 5.482122 4.606840 7.994553 5.956907 5.141092 45 H 9.245344 9.484007 2.740933 10.617537 10.833430 46 H 7.273103 6.486971 2.665758 8.524215 7.850019 47 H 11.233636 11.093890 4.655401 12.600034 12.476179 48 H 9.695560 8.687902 4.628098 10.914047 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711859 8.834451 0.000000 24 C 7.857943 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998845 0.000000 26 C 8.954562 3.030227 11.058679 1.403573 9.168602 27 C 7.979812 3.768085 9.669157 1.403586 7.765839 28 C 10.001073 4.411828 12.147705 2.425106 10.003206 29 C 9.135325 4.951213 10.891638 2.425923 8.729849 30 C 10.085423 5.212707 12.075196 2.799659 9.806348 31 C 11.320513 6.617609 13.334541 4.228264 10.891869 32 H 4.797423 4.233919 4.856194 5.688926 5.924343 33 H 3.247619 3.774729 6.101612 4.628423 3.889822 34 H 2.645932 4.495238 5.140689 5.978559 4.132535 35 H 6.304372 4.871089 5.720390 4.863593 6.451912 36 H 5.961848 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698004 5.949084 5.370864 7.496779 38 H 3.671569 5.579665 5.076560 5.535320 3.129969 39 H 4.555888 7.206186 3.375134 7.309503 4.105550 40 H 4.635722 8.529859 2.164046 9.964689 5.930756 41 H 5.521436 9.389663 2.146654 9.745893 5.205952 42 H 1.080770 6.920717 4.803141 8.245167 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443055 44 H 3.134987 8.478671 5.778038 8.577865 1.081206 45 H 9.134329 2.739034 11.322260 2.164496 9.572896 46 H 7.321249 4.028629 8.747729 2.148060 6.997991 47 H 10.884315 5.077076 13.148076 3.409862 10.945905 48 H 9.437104 5.892748 11.026525 3.411013 8.802582 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729721 4.906765 6.823006 6.145818 7.004476 34 H 7.021977 6.424171 8.241436 7.736879 8.559443 35 H 6.186998 4.660410 7.124839 5.840998 6.979140 36 H 7.660834 6.339991 8.715108 7.573954 8.679944 37 H 6.510587 5.574479 7.607195 6.818760 7.744334 38 H 6.873967 5.161466 7.720613 6.237187 7.446350 39 H 8.703657 6.880742 9.574878 7.945429 9.240759 40 H 11.149290 10.189563 12.374644 11.513546 12.544630 41 H 11.132861 9.363529 12.047626 10.425978 11.728992 42 H 9.277109 8.527557 10.405616 9.741068 10.619128 43 H 2.927947 4.311004 4.259807 5.312150 5.292813 44 H 9.750286 8.194486 10.476589 9.039951 10.153726 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319176 3.301866 0.000000 34 H 9.922285 2.578393 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726967 0.000000 36 H 9.954866 2.501473 4.742706 4.520644 1.775697 37 H 9.050293 2.484130 4.905697 4.855743 1.774315 38 H 8.611347 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507653 4.621860 3.489773 40 H 13.894244 4.521066 6.126064 4.663045 6.454478 41 H 12.859139 5.806979 6.570258 6.160507 5.525874 42 H 11.902078 4.726168 3.641576 2.544433 6.711304 43 H 6.626891 5.172553 4.590394 5.260761 5.933794 44 H 11.144875 6.857484 4.779710 5.184143 7.047405 45 H 4.583158 6.842914 5.942490 7.045527 6.646676 46 H 4.597876 5.562342 4.407788 5.911543 3.817280 47 H 2.673531 8.957458 7.718436 9.087709 8.140893 48 H 2.673378 8.041151 6.631932 8.262794 6.066148 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131076 4.670170 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195782 7.015669 4.496994 5.225838 4.232032 43 H 6.849298 5.675188 6.556667 8.260944 9.374991 44 H 7.091291 8.242620 3.648784 4.462437 6.722094 45 H 7.969812 6.712231 7.409275 9.222957 11.206605 46 H 5.513246 4.975173 4.239835 5.852974 9.414986 47 H 9.700039 8.515750 8.756414 10.637372 13.289671 48 H 7.821471 7.238524 6.321548 7.909400 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990832 0.000000 43 H 10.432560 7.585275 0.000000 44 H 5.411254 4.166685 9.274843 0.000000 45 H 11.589524 9.336327 2.281888 10.236937 0.000000 46 H 8.334112 7.931676 4.777180 7.398138 4.298749 47 H 13.104852 11.244266 4.716771 11.428437 2.459644 48 H 10.351438 10.132026 6.331948 8.992278 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055328677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512679888 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3357 2487. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001202 -0.000001702 -0.000001404 2 9 0.000000841 -0.000001159 0.000001036 3 9 -0.000000582 0.000000908 0.000002608 4 8 -0.000000545 0.000000757 0.000000573 5 7 0.000000439 -0.000000556 0.000002236 6 7 0.000000008 -0.000000196 -0.000001345 7 7 -0.000000194 0.000000240 0.000002482 8 7 0.000000327 -0.000000451 0.000003900 9 7 -0.000000691 0.000001186 -0.000003296 10 6 0.000000044 0.000000060 0.000000526 11 6 0.000000235 -0.000000232 -0.000000537 12 6 0.000000477 -0.000000769 0.000001146 13 6 -0.000000100 0.000000301 0.000001127 14 6 -0.000000368 0.000000580 -0.000001226 15 6 0.000000425 -0.000000583 -0.000001140 16 6 0.000000175 -0.000000357 0.000001353 17 6 -0.000000906 0.000001104 0.000001290 18 6 0.000000549 -0.000000676 -0.000001773 19 6 0.000000002 -0.000000140 0.000001716 20 6 -0.000000947 0.000001312 0.000001996 21 6 0.000000448 -0.000000743 0.000003094 22 6 0.000001091 -0.000001551 -0.000001832 23 6 -0.000000519 0.000000705 0.000002038 24 6 0.000000218 -0.000000314 -0.000002128 25 6 -0.000000175 0.000000171 0.000003684 26 6 0.000000650 -0.000000762 -0.000002701 27 6 -0.000000320 0.000000565 -0.000001881 28 6 0.000000340 -0.000000318 -0.000003224 29 6 -0.000000436 0.000000931 -0.000002034 30 6 -0.000000155 0.000000487 -0.000002739 31 6 -0.000000986 0.000000698 -0.000002815 32 1 0.000000477 -0.000000710 -0.000000572 33 1 0.000000549 -0.000000780 0.000000847 34 1 0.000000900 -0.000001303 0.000001093 35 1 -0.000000728 0.000001037 -0.000001281 36 1 -0.000000592 0.000000823 -0.000000888 37 1 -0.000000228 0.000000344 -0.000002030 38 1 -0.000000585 0.000000794 0.000001264 39 1 -0.000001111 0.000001578 0.000001296 40 1 0.000000439 -0.000000630 0.000001925 41 1 -0.000001391 0.000001969 0.000002217 42 1 0.000001010 -0.000001489 0.000003035 43 1 0.000001491 -0.000002077 -0.000002120 44 1 -0.000000535 0.000000694 0.000004121 45 1 0.000001016 -0.000001445 -0.000002931 46 1 -0.000000647 0.000000904 -0.000001380 47 1 0.000000508 -0.000000776 -0.000003462 48 1 -0.000001118 0.000001574 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000044 Search for a local minimum. Step number 239 out of a maximum of 270 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 239 DE= 1.77D-11 DEPred=-3.01D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.34702795D-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: 0.67360 0.32640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 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 3.30567 -0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 -0.00000 0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 -0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 -0.00000 0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 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2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 -0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 -0.00000 0.00000 2.10896 A59 2.25263 0.00000 -0.00000 0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 -0.00000 0.00000 -0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 0.00000 2.12935 A63 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A64 2.08274 0.00000 -0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 0.00000 2.07584 A66 2.00359 0.00000 -0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 -0.00000 0.00000 -0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 0.00000 2.15712 A69 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A73 2.07365 -0.00000 0.00000 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D7 1.34184 -0.00000 0.00000 -0.00000 0.00000 1.34184 D8 3.00596 0.00000 0.00000 -0.00000 0.00000 3.00596 D9 0.01324 0.00000 -0.00000 0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 -0.00000 0.00000 -1.01196 D11 1.06779 0.00000 0.00000 -0.00000 0.00000 1.06779 D12 3.13577 0.00000 0.00000 -0.00000 0.00000 3.13577 D13 1.94645 0.00000 0.00000 -0.00000 0.00000 1.94646 D14 -2.25698 0.00000 0.00000 -0.00000 0.00000 -2.25698 D15 -0.18900 0.00000 0.00001 -0.00000 0.00000 -0.18900 D16 -0.02051 -0.00000 -0.00000 0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 -0.00000 0.00000 -0.00000 -2.99360 D19 0.15651 0.00000 -0.00000 0.00000 -0.00000 0.15651 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D25 3.13242 0.00000 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0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96710 0.00000 0.00001 0.00000 0.00001 -2.96709 D90 0.17657 0.00000 0.00001 0.00000 0.00001 0.17658 D91 0.18919 0.00000 0.00001 0.00000 0.00001 0.18920 D92 -2.95032 0.00000 0.00001 0.00000 0.00001 -2.95031 D93 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 -0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D111 3.12482 0.00000 -0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 0.00000 -0.00000 0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.556583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634618 2.626968 2 9 0 -3.562397 -1.014986 1.752426 3 9 0 -6.953968 -0.905604 -1.479309 4 8 0 -0.769887 0.274411 -1.204645 5 7 0 -2.137336 1.986084 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854311 2.696413 -0.350231 8 7 0 -3.725081 3.486007 0.631367 9 7 0 8.612467 0.930594 -1.744878 10 6 0 -1.497531 -0.216582 -0.102436 11 6 0 -0.873335 -1.583195 0.304558 12 6 0 -1.380401 0.793583 1.067038 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802355 -2.536714 -0.889499 15 6 0 0.488936 -1.406944 0.914055 16 6 0 -3.934270 -0.801752 0.468437 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964873 1.078217 19 6 0 -5.274558 -0.972005 0.160038 20 6 0 -4.752580 -0.369369 -2.133828 21 6 0 -3.259331 2.458870 1.324973 22 6 0 2.411235 -1.234819 2.402462 23 6 0 -5.660632 -0.748163 -1.155016 24 6 0 3.942451 -0.572230 0.492004 25 6 0 -2.835232 3.584357 -0.383868 26 6 0 5.139125 -0.645856 1.221778 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341861 -0.258898 0.652610 29 6 0 5.179290 0.280085 -1.412960 30 6 0 6.366925 0.207652 -0.670663 31 6 0 7.604538 0.605931 -1.262777 32 1 0 -1.531698 -2.009327 1.068488 33 1 0 -0.329671 1.063311 1.196386 34 1 0 -1.763204 0.383648 2.000258 35 1 0 -0.133375 -2.135631 -1.652288 36 1 0 -1.793945 -2.674870 -1.328520 37 1 0 -0.424960 -3.511926 -0.571092 38 1 0 -0.984557 1.224238 -1.279161 39 1 0 -2.686341 0.080422 -2.518311 40 1 0 -5.988809 -1.266198 0.920324 41 1 0 -5.089221 -0.205177 -3.151708 42 1 0 -3.685178 2.035976 2.223795 43 1 0 3.094479 -1.210528 3.240056 44 1 0 -2.900058 4.327744 -1.166288 45 1 0 5.136999 -1.019487 2.240735 46 1 0 3.056233 -0.054305 -1.394933 47 1 0 7.263712 -0.320168 1.221965 48 1 0 5.202741 0.640977 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819703 7 N 5.870445 4.594911 6.344749 2.787847 1.350815 8 N 7.094321 4.641356 5.845247 4.734814 2.188177 9 N 9.345411 12.815762 15.676608 9.420775 11.088889 10 C 3.816027 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373022 2.395640 3.814174 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391458 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637172 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513153 5.730098 4.167512 1.340834 22 C 1.712618 6.012915 10.143153 5.040687 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854873 24 C 3.975863 7.622824 11.078319 5.079522 6.601697 25 C 7.016888 5.123132 6.190616 3.986863 2.087489 26 C 4.703081 8.725499 12.393798 6.453746 7.751397 27 C 4.966721 8.026104 10.984005 4.781697 6.661497 28 C 6.077430 9.993778 13.481186 7.369584 8.772056 29 C 6.285472 9.386905 12.191235 5.952826 7.821746 30 C 6.759673 10.293574 13.391768 7.157072 8.805772 31 C 8.184271 11.679866 14.638365 8.381186 10.045599 32 H 2.797564 2.362250 6.091838 3.311034 4.052558 33 H 3.242723 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960456 6.932776 2.532555 5.180698 36 H 4.822495 3.921080 5.457002 3.124467 5.120378 37 H 3.893418 4.634324 7.088422 3.854440 5.911095 38 H 5.145712 4.566170 6.341147 0.976631 2.465988 39 H 6.426537 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089601 5.748988 4.832828 2.128672 43 H 2.449533 6.823876 11.105705 6.074021 6.612440 44 H 7.958826 6.123916 6.627224 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959606 8.008253 46 H 4.892906 7.391552 10.046688 3.844926 5.982847 47 H 6.781245 10.861345 14.483855 8.413125 9.690657 48 H 7.109329 9.854697 12.292000 6.109301 8.119330 6 7 8 9 10 6 N 0.000000 7 N 5.116435 0.000000 8 N 6.984054 2.255388 0.000000 9 N 7.602850 10.705914 12.821535 0.000000 10 C 3.190633 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570200 2.419505 3.596732 10.381862 1.549781 13 C 4.631069 3.311403 4.125344 11.732346 1.531776 14 C 3.005331 5.364983 6.865022 10.069398 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500760 4.151337 4.295950 12.857698 2.570216 17 C 5.440477 3.593331 4.419228 12.084297 2.544849 18 C 1.375787 5.981895 7.792347 6.859242 4.381872 19 C 6.831899 5.041403 4.743090 14.145602 3.860762 20 C 6.782831 4.580415 4.854481 13.433751 3.839953 21 C 6.063974 2.199277 1.324018 12.357152 3.507061 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986553 14.383585 4.326882 24 C 2.448881 6.707894 8.676391 5.391769 5.483909 25 C 6.430237 1.323550 1.353589 11.829820 4.039281 26 C 3.734634 7.908863 9.797705 4.832220 6.781078 27 C 2.827771 6.492952 8.628801 4.832619 5.528857 28 C 4.870018 8.770221 10.740953 3.509771 7.875783 29 C 4.211877 7.512628 9.682202 3.509991 6.822323 30 C 5.063325 8.595658 10.690719 2.592111 7.896362 31 C 6.457771 9.729989 11.842419 1.163507 9.212524 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997224 2.717273 4.209217 9.414377 2.165401 34 H 4.020359 3.298785 3.917583 11.044444 2.202766 35 H 2.764024 5.292034 7.051117 9.268228 2.818815 36 H 4.039422 5.459979 6.747359 11.021168 2.763028 37 H 3.252522 6.374582 7.829928 10.138483 3.497047 38 H 3.751703 1.945939 4.034375 9.612804 1.929712 39 H 5.198541 3.498035 4.753678 11.357115 2.708862 40 H 7.576366 5.866060 5.271756 15.004215 4.724331 41 H 7.518579 5.170313 5.458697 13.820470 4.711520 42 H 6.401221 3.227051 2.154068 12.969360 3.907833 43 H 3.358744 7.255679 8.681538 7.738356 5.765999 44 H 7.142046 2.102564 2.149592 12.017222 4.873372 45 H 4.093716 8.330632 10.071048 5.636205 7.081814 46 H 2.451907 5.724621 7.913654 5.653692 4.736417 47 H 5.836860 9.731902 11.644284 3.490803 8.861386 48 H 4.845710 7.640573 9.859544 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402279 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852880 5.828857 20 C 4.740004 4.792661 2.440234 4.674400 6.151394 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183847 6.521674 24 C 4.924325 5.525293 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678334 8.287731 6.582858 4.722097 27 C 5.200117 5.759653 6.970129 5.365716 4.115426 28 C 7.343974 7.804665 9.381879 7.655479 5.970183 29 C 6.561703 7.031615 8.235466 6.632379 5.500953 30 C 7.521939 7.961406 9.361824 7.679715 6.298334 31 C 8.895119 9.283985 10.655550 8.982840 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075417 35 H 2.163787 4.186897 3.522901 1.090986 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638171 6.479277 41 H 5.623024 5.705321 3.426524 5.378743 7.006462 42 H 4.968735 2.862451 3.710865 6.238009 5.567077 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865951 8.569701 6.883042 4.849194 46 H 4.546127 5.144311 6.109910 4.615898 3.708378 47 H 8.285434 8.716945 10.374166 8.627445 6.868295 48 H 7.026933 7.458835 8.474963 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091335 6.838645 4.145975 4.710842 22 C 6.647813 7.242812 1.373360 8.010552 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601333 4.081842 7.278760 5.196785 4.729750 26 C 9.105949 9.076191 2.508231 10.472748 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368404 8.618607 3.758438 10.645421 9.979152 30 C 10.413024 9.855469 4.267171 11.730549 11.230191 31 C 11.752564 11.064293 5.695749 13.053176 12.426114 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610846 5.446873 5.718830 34 H 2.909497 4.161984 4.710925 4.189726 5.156944 35 H 4.552309 3.809458 4.074758 5.574075 4.968764 36 H 3.364315 2.985234 5.339778 4.150930 3.836323 37 H 4.554220 4.615819 4.323930 5.523075 5.571903 38 H 3.982403 2.867090 4.857859 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591608 7.107777 3.979092 5.090571 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482120 4.606842 7.994549 5.956905 5.141094 45 H 9.245342 9.484008 2.740933 10.617536 10.833431 46 H 7.273097 6.486968 2.665758 8.524211 7.850018 47 H 11.233634 11.093890 4.655401 12.600031 12.476179 48 H 9.695554 8.687899 4.628098 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857930 2.536434 9.744887 0.000000 25 C 2.089669 7.649412 5.229558 7.998835 0.000000 26 C 8.954554 3.030227 11.058678 1.403573 9.168597 27 C 7.979790 3.768085 9.669155 1.403586 7.765817 28 C 10.001061 4.411828 12.147704 2.425106 10.003196 29 C 9.135300 4.951213 10.891636 2.425923 8.729824 30 C 10.085403 5.212707 12.075194 2.799659 9.806329 31 C 11.320490 6.617608 13.334539 4.228263 10.891846 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628410 3.889822 34 H 2.645932 4.495235 5.140690 5.978548 4.132535 35 H 6.304374 4.871088 5.720395 4.863596 6.451914 36 H 5.961851 5.803232 4.323606 6.375080 6.415183 37 H 6.875982 4.698004 5.949085 5.370871 7.496779 38 H 3.671570 5.579669 5.076559 5.535317 3.129970 39 H 4.555893 7.206188 3.375134 7.309503 4.105554 40 H 4.635722 8.529856 2.164046 9.964686 5.930754 41 H 5.521441 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920713 4.803146 8.245154 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478673 5.778038 8.577855 1.081206 45 H 9.134328 2.739035 11.322260 2.164496 9.572899 46 H 7.321221 4.028628 8.747727 2.148060 6.997962 47 H 10.884305 5.077076 13.148075 3.409861 10.945899 48 H 9.437074 5.892747 11.026522 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729714 4.906742 6.822996 6.145794 7.004458 34 H 7.021969 6.424154 8.241426 7.736860 8.559428 35 H 6.186997 4.660419 7.124840 5.841007 6.979145 36 H 7.660834 6.339998 8.715109 7.573962 8.679949 37 H 6.510590 5.574494 7.607200 6.818775 7.744345 38 H 6.873967 5.161455 7.720611 6.237174 7.446342 39 H 8.703658 6.880741 9.574879 7.945428 9.240759 40 H 11.149287 10.189559 12.374641 11.513542 12.544626 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277099 8.527535 10.405603 9.741043 10.619107 43 H 2.927947 4.311003 4.259808 5.312148 5.292812 44 H 9.750282 8.194464 10.476580 9.039926 10.153707 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319157 3.301868 0.000000 34 H 9.922268 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501474 4.742705 4.520646 1.775697 37 H 9.050304 2.484130 4.905696 4.855742 1.774315 38 H 8.611338 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621860 3.489775 40 H 13.894239 4.521065 6.126064 4.663045 6.454484 41 H 12.859140 5.806977 6.570258 6.160508 5.525877 42 H 11.902054 4.726170 3.641575 2.544433 6.711306 43 H 6.626889 5.172553 4.590396 5.260759 5.933793 44 H 11.144853 6.857484 4.779711 5.184143 7.047407 45 H 4.583158 6.842913 5.942491 7.045524 6.646672 46 H 4.597876 5.562343 4.407760 5.911522 3.817295 47 H 2.673530 8.957458 7.718429 9.087701 8.140893 48 H 2.673378 8.041152 6.631905 8.262773 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982535 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963722 6.182559 6.006874 4.954179 0.000000 41 H 4.503581 6.272918 4.732644 2.501317 4.303076 42 H 6.195787 7.015671 4.496995 5.225842 4.232033 43 H 6.849298 5.675186 6.556672 8.260946 9.374987 44 H 7.091290 8.242620 3.648785 4.462441 6.722091 45 H 7.969809 6.712228 7.409279 9.222959 11.206603 46 H 5.513256 4.975193 4.239818 5.852972 9.414981 47 H 9.700039 8.515753 8.756413 10.637373 13.289668 48 H 7.821482 7.238544 6.321531 7.909398 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432561 7.585270 0.000000 44 H 5.411256 4.166685 9.274847 0.000000 45 H 11.589526 9.336324 2.281890 10.236941 0.000000 46 H 8.334112 7.931650 4.777179 7.398110 4.298749 47 H 13.104854 11.244255 4.716772 11.428432 2.459644 48 H 10.351439 10.131996 6.331946 8.992244 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058179801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515531044 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3357 2802. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001244 -0.000001691 -0.000001298 2 9 0.000000806 -0.000001151 0.000000935 3 9 -0.000000715 0.000000891 0.000002553 4 8 -0.000000493 0.000000801 0.000000603 5 7 0.000000282 -0.000000446 0.000002258 6 7 0.000000147 -0.000000181 -0.000001377 7 7 -0.000000176 0.000000166 0.000002657 8 7 0.000000204 -0.000000486 0.000003969 9 7 -0.000000771 0.000001149 -0.000003261 10 6 -0.000000169 0.000000074 0.000000533 11 6 0.000000130 -0.000000268 -0.000000619 12 6 0.000000461 -0.000000705 0.000001147 13 6 -0.000000286 0.000000221 0.000001167 14 6 -0.000000398 0.000000569 -0.000001215 15 6 0.000000438 -0.000000588 -0.000001134 16 6 0.000000306 -0.000000300 0.000001167 17 6 -0.000000680 0.000001102 0.000001552 18 6 0.000000538 -0.000000677 -0.000001742 19 6 0.000000133 -0.000000147 0.000001810 20 6 -0.000000940 0.000001343 0.000001872 21 6 0.000000665 -0.000000924 0.000003088 22 6 0.000001076 -0.000001533 -0.000001889 23 6 -0.000000506 0.000000659 0.000002198 24 6 0.000000171 -0.000000319 -0.000002134 25 6 -0.000000080 0.000000234 0.000003529 26 6 0.000000548 -0.000000773 -0.000002670 27 6 -0.000000369 0.000000526 -0.000001824 28 6 0.000000332 -0.000000383 -0.000003030 29 6 -0.000000637 0.000000917 -0.000002130 30 6 -0.000000259 0.000000444 -0.000002713 31 6 -0.000000560 0.000000845 -0.000003011 32 1 0.000000512 -0.000000705 -0.000000575 33 1 0.000000550 -0.000000790 0.000000853 34 1 0.000000928 -0.000001284 0.000001066 35 1 -0.000000719 0.000001041 -0.000001288 36 1 -0.000000561 0.000000827 -0.000000871 37 1 -0.000000223 0.000000345 -0.000002036 38 1 -0.000000570 0.000000785 0.000001228 39 1 -0.000001151 0.000001587 0.000001277 40 1 0.000000427 -0.000000639 0.000001908 41 1 -0.000001419 0.000001981 0.000002171 42 1 0.000001011 -0.000001455 0.000002975 43 1 0.000001460 -0.000002079 -0.000002147 44 1 -0.000000553 0.000000729 0.000004113 45 1 0.000001027 -0.000001409 -0.000002938 46 1 -0.000000618 0.000000889 -0.000001382 47 1 0.000000557 -0.000000754 -0.000003437 48 1 -0.000001097 0.000001563 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004113 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000025 Search for a local minimum. Step number 240 out of a maximum of 270 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 240 DE= -3.23D-11 DEPred=-5.56D-12 R= 5.81D+00 Trust test= 5.81D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.55953144D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003061 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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2.08189 A40 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.206165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634584 2.626972 2 9 0 -3.562402 -1.015004 1.752417 3 9 0 -6.953957 -0.905619 -1.479336 4 8 0 -0.769885 0.274438 -1.204625 5 7 0 -2.137358 1.986086 0.763359 6 7 0 1.555961 -1.068995 0.257762 7 7 0 -1.854330 2.696426 -0.350199 8 7 0 -3.725123 3.485988 0.631382 9 7 0 8.612486 0.930533 -1.744902 10 6 0 -1.497533 -0.216569 -0.102426 11 6 0 -0.873330 -1.583181 0.304559 12 6 0 -1.380416 0.793588 1.067057 13 6 0 -2.971690 -0.418607 -0.466269 14 6 0 -0.802346 -2.536693 -0.889504 15 6 0 0.488941 -1.406928 0.914056 16 6 0 -3.934269 -0.801762 0.468428 17 6 0 -3.417880 -0.209596 -1.772298 18 6 0 2.655415 -0.964860 1.078217 19 6 0 -5.274555 -0.972022 0.160020 20 6 0 -4.752569 -0.369361 -2.133837 21 6 0 -3.259367 2.458851 1.324986 22 6 0 2.411237 -1.234790 2.402464 23 6 0 -5.660624 -0.748171 -1.155033 24 6 0 3.942459 -0.572230 0.492001 25 6 0 -2.835262 3.584358 -0.383840 26 6 0 5.139128 -0.645828 1.221784 27 6 0 3.981917 -0.108077 -0.832030 28 6 0 6.341867 -0.258886 0.652611 29 6 0 5.179308 0.280027 -1.412983 30 6 0 6.366939 0.207622 -0.670677 31 6 0 7.604554 0.605884 -1.262796 32 1 0 -1.531691 -2.009322 1.068487 33 1 0 -0.329690 1.063323 1.196411 34 1 0 -1.763220 0.383643 2.000273 35 1 0 -0.133371 -2.135599 -1.652293 36 1 0 -1.793936 -2.674853 -1.328523 37 1 0 -0.424942 -3.511903 -0.571106 38 1 0 -0.984561 1.224265 -1.279136 39 1 0 -2.686333 0.080452 -2.518305 40 1 0 -5.988808 -1.266228 0.920299 41 1 0 -5.089206 -0.205161 -3.151717 42 1 0 -3.685219 2.035944 2.223799 43 1 0 3.094480 -1.210493 3.240060 44 1 0 -2.900088 4.327750 -1.166254 45 1 0 5.136998 -1.019425 2.240754 46 1 0 3.056251 -0.054368 -1.394958 47 1 0 7.263715 -0.320134 1.221974 48 1 0 5.202763 0.640887 -2.436307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546377 4.266722 6.301646 0.000000 5 N 4.998359 3.466342 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819725 7 N 5.870424 4.594913 6.344752 2.787847 1.350815 8 N 7.094306 4.641349 5.845230 4.734808 2.188177 9 N 9.345413 12.815781 15.676610 9.420788 11.088946 10 C 3.816017 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373020 2.395639 3.814175 12 C 3.593830 2.915782 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826772 14 C 3.952708 4.112565 6.391448 2.828924 4.996973 15 C 1.749286 4.155699 7.834306 2.983361 4.293332 16 C 5.234480 1.353656 3.594869 3.737732 3.329860 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254463 9.944074 4.298827 5.637189 19 C 6.553965 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883524 3.513147 5.730085 4.167508 1.340835 22 C 1.712617 6.012922 10.143154 5.040675 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622836 11.078320 5.079525 6.601727 25 C 7.016869 5.123130 6.190610 3.986859 2.087489 26 C 4.703081 8.725508 12.393799 6.453742 7.751412 27 C 4.966722 8.026122 10.984008 4.781712 6.661555 28 C 6.077430 9.993790 13.481186 7.369584 8.772082 29 C 6.285474 9.386924 12.191237 5.952843 7.821809 30 C 6.759674 10.293591 13.391769 7.157081 8.805820 31 C 8.184273 11.679885 14.638367 8.381198 10.045652 32 H 2.797567 2.362248 6.091841 3.311034 4.052557 33 H 3.242702 3.883171 7.410619 2.565363 2.075257 34 H 3.292171 2.292314 6.380722 3.357084 2.058581 35 H 4.400373 4.960447 6.932759 2.532555 5.180697 36 H 4.822502 3.921066 5.456990 3.124476 5.120376 37 H 3.893433 4.634319 7.088415 3.854441 5.911095 38 H 5.145694 4.566169 6.341149 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331557 3.834336 40 H 6.972102 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199760 2.600923 4.762112 5.370548 42 H 5.779743 3.089591 5.748969 4.832822 2.128672 43 H 2.449532 6.823883 11.105707 6.074007 6.612435 44 H 7.958806 6.123915 6.627219 4.579146 3.128667 45 H 4.435732 8.713096 12.650818 6.959597 8.008249 46 H 4.892907 7.391573 10.046691 3.844952 5.982922 47 H 6.781245 10.861355 14.483855 8.413122 9.690674 48 H 7.109331 9.854720 12.292002 6.109325 8.119409 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984075 2.255388 0.000000 9 N 7.602850 10.705970 12.821609 0.000000 10 C 3.190641 2.945205 4.382870 10.306603 0.000000 11 C 2.483552 4.439157 5.825462 10.024957 1.556566 12 C 3.570221 2.419505 3.596731 10.381905 1.549781 13 C 4.631074 3.311404 4.125331 11.732357 1.531776 14 C 3.005323 5.364984 6.865012 10.069381 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151339 4.295939 12.857711 2.570215 17 C 5.440478 3.593330 4.419210 12.084302 2.544848 18 C 1.375787 5.981905 7.792366 6.859242 4.381876 19 C 6.831903 5.041406 4.743077 14.145612 3.860761 20 C 6.782830 4.580416 4.854461 13.433752 3.839953 21 C 6.063996 2.199277 1.324018 12.357219 3.507055 22 C 2.314894 6.420800 7.942127 7.768189 4.752866 23 C 7.360571 5.196237 4.986536 14.383589 4.326882 24 C 2.448881 6.707919 8.676426 5.391770 5.483918 25 C 6.430256 1.323549 1.353590 11.829886 4.039277 26 C 3.734635 7.908872 9.797725 4.832220 6.781082 27 C 2.827769 6.493010 8.628867 4.832619 5.528876 28 C 4.870019 8.770242 10.740987 3.509771 7.875790 29 C 4.211875 7.512692 9.682277 3.509992 6.822344 30 C 5.063325 8.595703 10.690778 2.592111 7.896377 31 C 6.457771 9.730041 11.842487 1.163507 9.212540 32 H 3.327924 4.925528 5.933012 10.929877 2.141534 33 H 2.997252 2.717270 4.209219 9.414428 2.165401 34 H 4.020381 3.298785 3.917584 11.044487 2.202768 35 H 2.764019 5.292033 7.051106 9.268212 2.818813 36 H 4.039417 5.459982 6.747345 11.021152 2.763029 37 H 3.252507 6.374583 7.829920 10.138449 3.497048 38 H 3.751713 1.945940 4.034371 9.612831 1.929712 39 H 5.198541 3.498033 4.753661 11.357117 2.708863 40 H 7.576370 5.866064 5.271745 15.004227 4.724330 41 H 7.518577 5.170313 5.458676 13.820466 4.711520 42 H 6.401243 3.227051 2.154068 12.969428 3.907826 43 H 3.358744 7.255666 8.681538 7.738360 5.765994 44 H 7.142062 2.102564 2.149591 12.017291 4.873369 45 H 4.093720 8.330621 10.071047 5.636205 7.081813 46 H 2.451902 5.724700 7.913735 5.653692 4.736444 47 H 5.836862 9.731912 11.644308 3.490802 8.861390 48 H 4.845707 7.640658 9.859638 3.491152 7.146762 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486602 17 C 3.560169 3.635873 1.395881 3.610501 4.890128 18 C 3.665094 4.402295 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852869 5.828859 20 C 4.740003 4.792660 2.440234 4.674393 6.151392 21 C 4.803382 2.523903 3.401635 5.991359 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183838 6.521674 24 C 4.924325 5.525319 6.981929 5.317974 3.577938 25 C 5.570147 3.465556 4.006138 6.469599 6.135780 26 C 6.153827 6.678347 8.287733 6.582859 4.722099 27 C 5.200115 5.759701 6.970141 5.365693 4.115424 28 C 7.343975 7.804686 9.381883 7.655475 5.970184 29 C 6.561701 7.031665 8.235479 6.632354 5.500952 30 C 7.521938 7.961444 9.361833 7.679700 6.298334 31 C 8.895119 9.284026 10.655561 8.982823 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075425 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785474 3.728870 39 H 3.744758 3.881855 2.131042 3.612733 4.906706 40 H 5.162141 5.049916 3.426957 5.638160 6.479279 41 H 5.623023 5.705320 3.426524 5.378737 7.006460 42 H 4.968730 2.862450 3.710851 6.237998 5.567082 43 H 4.949705 5.363113 7.152788 5.830726 3.498245 44 H 6.419514 4.448301 4.798230 7.183153 6.978520 45 H 6.339615 6.865950 8.569700 6.883053 4.849198 46 H 4.546123 5.144372 6.109926 4.615863 3.708375 47 H 8.285436 8.716959 10.374168 8.627445 6.868297 48 H 7.026930 7.458896 8.474978 6.967852 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438137 4.091322 6.838666 4.145964 4.710827 22 C 6.647816 7.242808 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880107 7.709289 1.467749 9.231651 9.085136 25 C 4.601329 4.081832 7.278773 5.196781 4.729741 26 C 9.105955 9.076190 2.508231 10.472752 10.449034 27 C 8.052230 7.459987 2.478453 9.349484 8.834830 28 C 10.292114 10.056603 3.777494 11.648711 11.439537 29 C 9.368418 8.618612 3.758438 10.645431 9.979154 30 C 10.413035 9.855471 4.267171 11.730558 11.230191 31 C 11.752577 11.064297 5.695749 13.053185 12.426114 32 H 2.755114 3.855746 4.315420 3.988776 4.828914 33 H 4.123287 4.468834 3.610865 5.446873 5.718829 34 H 2.909500 4.161986 4.710943 4.189729 5.156946 35 H 4.552297 3.809447 4.074758 5.574061 4.968750 36 H 3.364302 2.985233 5.339776 4.150915 3.836318 37 H 4.554215 4.615817 4.323922 5.523068 5.571899 38 H 3.982404 2.867090 4.857861 5.029800 4.179479 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346032 4.591592 7.107800 3.979074 5.090552 43 H 7.566527 8.278669 2.219612 8.921001 9.547903 44 H 5.482117 4.606833 7.994560 5.956903 5.141085 45 H 9.245345 9.484005 2.740934 10.617539 10.833428 46 H 7.273113 6.486975 2.665757 8.524222 7.850021 47 H 11.233639 11.093888 4.655401 12.600036 12.476176 48 H 9.695571 8.687907 4.628097 10.914055 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852715 0.000000 23 C 4.711849 8.834451 0.000000 24 C 7.857966 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229552 7.998864 0.000000 26 C 8.954575 3.030227 11.058679 1.403573 9.168610 27 C 7.979852 3.768086 9.669160 1.403586 7.765880 28 C 10.001094 4.411828 12.147706 2.425106 10.003222 29 C 9.135370 4.951215 10.891641 2.425923 8.729895 30 C 10.085459 5.212708 12.075198 2.799659 9.806382 31 C 11.320552 6.617610 13.334543 4.228264 10.891907 32 H 4.797419 4.233920 4.856195 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628443 3.889821 34 H 2.645932 4.495239 5.140692 5.978574 4.132535 35 H 6.304365 4.871093 5.720380 4.863590 6.451907 36 H 5.961839 5.803235 4.323595 6.375073 6.415178 37 H 6.875976 4.698008 5.949080 5.370853 7.496775 38 H 3.671567 5.579657 5.076560 5.535327 3.129966 39 H 4.555880 7.206181 3.375134 7.309502 4.105543 40 H 4.635713 8.529862 2.164046 9.964694 5.930752 41 H 5.521426 9.389660 2.146654 9.745891 5.205945 42 H 1.080771 6.920722 4.803127 8.245191 3.149571 43 H 7.583071 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478666 5.778033 8.577883 1.081206 45 H 9.134330 2.739034 11.322260 2.164496 9.572891 46 H 7.321298 4.028630 8.747733 2.148060 6.998043 47 H 10.884330 5.077076 13.148076 3.409861 10.945914 48 H 9.437159 5.892749 11.026528 3.411013 8.802641 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729730 4.906802 6.823021 6.145855 7.004504 34 H 7.021985 6.424199 8.241448 7.736908 8.559465 35 H 6.187002 4.660395 7.124840 5.840982 6.979132 36 H 7.660835 6.339979 8.715107 7.573941 8.679937 37 H 6.510586 5.574453 7.607188 6.818732 7.744316 38 H 6.873967 5.161487 7.720617 6.237209 7.446364 39 H 8.703654 6.880743 9.574876 7.945431 9.240759 40 H 11.149294 10.189570 12.374649 11.513553 12.544636 41 H 11.132858 9.363528 12.047623 10.425976 11.728989 42 H 9.277125 8.527596 10.405639 9.741112 10.619163 43 H 2.927946 4.311007 4.259809 5.312153 5.292816 44 H 9.750293 8.194527 10.476604 9.039998 10.153760 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319206 3.301866 0.000000 34 H 9.922309 2.578393 1.778530 0.000000 35 H 8.218451 3.061681 4.287979 4.726968 0.000000 36 H 9.954857 2.501472 4.742707 4.520644 1.775697 37 H 9.050272 2.484131 4.905699 4.855745 1.774315 38 H 8.611363 4.033208 2.565754 3.473827 3.486037 39 H 10.380498 4.308762 4.507651 4.621862 3.489767 40 H 13.894251 4.521066 6.126064 4.663047 6.454469 41 H 12.859136 5.806981 6.570256 6.160509 5.525863 42 H 11.902118 4.726162 3.641579 2.544433 6.711296 43 H 6.626893 5.172554 4.590390 5.260760 5.933799 44 H 11.144915 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842917 5.942488 7.045526 6.646687 46 H 4.597876 5.562339 4.407836 5.911577 3.817255 47 H 2.673530 8.957459 7.718445 9.087718 8.140897 48 H 2.673378 8.041148 6.631978 8.262829 6.066126 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131079 4.670170 2.395804 0.000000 40 H 4.963705 6.182551 6.006876 4.954179 0.000000 41 H 4.503578 6.272915 4.732645 2.501316 4.303076 42 H 6.195769 7.015662 4.496991 5.225828 4.232018 43 H 6.849301 5.675192 6.556657 8.260938 9.374994 44 H 7.091287 8.242616 3.648782 4.462430 6.722090 45 H 7.969820 6.712241 7.409268 9.222954 11.206608 46 H 5.513227 4.975137 4.239867 5.852978 9.414994 47 H 9.700040 8.515749 8.756413 10.637368 13.289675 48 H 7.821453 7.238489 6.321579 7.909403 11.838714 41 42 43 44 45 41 H 0.000000 42 H 5.990818 0.000000 43 H 10.432556 7.585279 0.000000 44 H 5.411246 4.166686 9.274836 0.000000 45 H 11.589522 9.336331 2.281885 10.236930 0.000000 46 H 8.334111 7.931722 4.777183 7.398191 4.298749 47 H 13.104848 11.244284 4.716771 11.428445 2.459644 48 H 10.351437 10.132078 6.331951 8.992341 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055016867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512367688 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1385 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3129 593. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001054 -0.000001677 -0.000001523 2 9 0.000000732 -0.000001172 0.000000991 3 9 -0.000000623 0.000000884 0.000002617 4 8 -0.000000513 0.000000622 0.000000397 5 7 0.000000492 -0.000000741 0.000002409 6 7 0.000000147 -0.000000040 -0.000001315 7 7 -0.000000191 0.000000242 0.000002538 8 7 0.000000540 -0.000000264 0.000003893 9 7 -0.000000901 0.000001154 -0.000003222 10 6 0.000000158 -0.000000086 0.000000679 11 6 0.000000154 -0.000000026 -0.000000559 12 6 0.000000626 -0.000000645 0.000001224 13 6 -0.000000134 0.000000330 0.000000851 14 6 -0.000000351 0.000000431 -0.000001294 15 6 0.000000508 -0.000000695 -0.000000891 16 6 0.000000062 -0.000000422 0.000001572 17 6 -0.000000913 0.000001086 0.000001296 18 6 0.000000269 -0.000000806 -0.000001951 19 6 0.000000129 -0.000000149 0.000001846 20 6 -0.000001006 0.000001304 0.000002022 21 6 0.000000539 -0.000000934 0.000002932 22 6 0.000001180 -0.000001573 -0.000001732 23 6 -0.000000441 0.000000791 0.000001883 24 6 0.000000372 -0.000000265 -0.000002047 25 6 -0.000000595 0.000000298 0.000003695 26 6 0.000000701 -0.000000780 -0.000002696 27 6 -0.000000409 0.000000626 -0.000002043 28 6 0.000000169 -0.000000531 -0.000002691 29 6 -0.000000784 0.000000897 -0.000002135 30 6 -0.000000398 0.000000492 -0.000002765 31 6 -0.000000244 0.000000878 -0.000003133 32 1 0.000000522 -0.000000687 -0.000000572 33 1 0.000000529 -0.000000761 0.000000898 34 1 0.000000860 -0.000001366 0.000001030 35 1 -0.000000710 0.000001066 -0.000001279 36 1 -0.000000573 0.000000835 -0.000000866 37 1 -0.000000249 0.000000385 -0.000002018 38 1 -0.000000599 0.000000844 0.000001302 39 1 -0.000001079 0.000001569 0.000001336 40 1 0.000000419 -0.000000640 0.000001938 41 1 -0.000001412 0.000001972 0.000002192 42 1 0.000000991 -0.000001410 0.000002980 43 1 0.000001531 -0.000002054 -0.000002136 44 1 -0.000000506 0.000000701 0.000004092 45 1 0.000001015 -0.000001441 -0.000002957 46 1 -0.000000584 0.000000904 -0.000001374 47 1 0.000000611 -0.000000767 -0.000003442 48 1 -0.000001098 0.000001617 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000068 Search for a local minimum. Step number 241 out of a maximum of 270 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 241 DE= 2.36D-11 DEPred=-6.21D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.18024111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007534 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 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1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.786868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634672 2.626960 2 9 0 -3.562390 -1.014961 1.752439 3 9 0 -6.953986 -0.905581 -1.479268 4 8 0 -0.769891 0.274369 -1.204675 5 7 0 -2.137301 1.986083 0.763301 6 7 0 1.555944 -1.069009 0.257763 7 7 0 -1.854284 2.696392 -0.350281 8 7 0 -3.725015 3.486040 0.631347 9 7 0 8.612439 0.930687 -1.744842 10 6 0 -1.497529 -0.216602 -0.102451 11 6 0 -0.873343 -1.583214 0.304555 12 6 0 -1.380377 0.793576 1.067010 13 6 0 -2.971695 -0.418624 -0.466269 14 6 0 -0.802368 -2.536747 -0.889492 15 6 0 0.488929 -1.406969 0.914053 16 6 0 -3.934270 -0.801739 0.468451 17 6 0 -3.417899 -0.209636 -1.772297 18 6 0 2.655401 -0.964894 1.078217 19 6 0 -5.274562 -0.971980 0.160065 20 6 0 -4.752597 -0.369382 -2.133814 21 6 0 -3.259274 2.458900 1.324956 22 6 0 2.411231 -1.234865 2.402457 23 6 0 -5.660645 -0.748150 -1.154989 24 6 0 3.942439 -0.572230 0.492010 25 6 0 -2.835187 3.584358 -0.383908 26 6 0 5.139118 -0.645892 1.221771 27 6 0 3.981881 -0.107977 -0.831987 28 6 0 6.341850 -0.258912 0.652611 29 6 0 5.179265 0.280165 -1.412927 30 6 0 6.366905 0.207698 -0.670642 31 6 0 7.604515 0.606001 -1.262747 32 1 0 -1.531709 -2.009334 1.068489 33 1 0 -0.329644 1.063292 1.196348 34 1 0 -1.763180 0.383653 2.000236 35 1 0 -0.133379 -2.135678 -1.652282 36 1 0 -1.793957 -2.674895 -1.328516 37 1 0 -0.424986 -3.511959 -0.571073 38 1 0 -0.984552 1.224198 -1.279199 39 1 0 -2.686356 0.080380 -2.518319 40 1 0 -5.988811 -1.266154 0.920360 41 1 0 -5.089245 -0.205199 -3.151693 42 1 0 -3.685111 2.036029 2.223792 43 1 0 3.094478 -1.210583 3.240050 44 1 0 -2.900012 4.327735 -1.166336 45 1 0 5.136998 -1.019571 2.240711 46 1 0 3.056207 -0.054221 -1.394899 47 1 0 7.263706 -0.320209 1.221956 48 1 0 5.202709 0.641103 -2.436223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546416 4.266725 6.301644 0.000000 5 N 4.998402 3.466344 6.049074 2.944945 0.000000 6 N 2.562184 5.332384 8.686938 3.058251 4.819669 7 N 5.870477 4.594910 6.344744 2.787847 1.350815 8 N 7.094343 4.641369 5.845279 4.734825 2.188177 9 N 9.345410 12.815732 15.676607 9.420756 11.088803 10 C 3.816042 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106486 6.373024 2.395640 3.814173 12 C 3.593871 2.915784 6.358913 2.408904 1.444730 13 C 4.998086 2.372173 4.137866 2.423515 2.826777 14 C 3.952684 4.112585 6.391474 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983376 4.293321 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232858 3.618452 3.615814 2.751074 3.590316 18 C 2.536818 6.254438 9.944071 4.298835 5.637146 19 C 6.553959 2.338597 2.347826 4.869082 4.353899 20 C 7.393725 4.115378 2.358401 4.140008 4.558647 21 C 5.883557 3.513166 5.730123 4.167521 1.340834 22 C 1.712618 6.012905 10.143151 5.040706 5.809516 23 C 7.505220 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622804 11.078318 5.079519 6.601651 25 C 7.016918 5.123137 6.190627 3.986870 2.087490 26 C 4.703081 8.725483 12.393797 6.453751 7.751371 27 C 4.966720 8.026076 10.984003 4.781675 6.661412 28 C 6.077429 9.993758 13.481185 7.369583 8.772015 29 C 6.285471 9.386875 12.191233 5.952802 7.821653 30 C 6.759671 10.293547 13.391767 7.157059 8.805701 31 C 8.184270 11.679838 14.638364 8.381170 10.045519 32 H 2.797560 2.362251 6.091833 3.311034 4.052560 33 H 3.242755 3.883171 7.410620 2.565371 2.075258 34 H 3.292201 2.292309 6.380716 3.357085 2.058581 35 H 4.400349 4.960468 6.932803 2.532553 5.180700 36 H 4.822484 3.921099 5.457022 3.124454 5.120381 37 H 3.893393 4.634330 7.088432 3.854438 5.911095 38 H 5.145740 4.566170 6.341145 0.976631 2.465989 39 H 6.426546 4.495174 4.501601 2.331552 3.834344 40 H 6.972092 2.577396 2.611474 5.841756 5.043396 41 H 8.346447 5.199761 2.600923 4.762110 5.370556 42 H 5.779766 3.089623 5.749023 4.832839 2.128672 43 H 2.449534 6.823866 11.105702 6.074043 6.612448 44 H 7.958856 6.123920 6.627234 4.579155 3.128668 45 H 4.435731 8.713081 12.650815 6.959619 8.008253 46 H 4.892905 7.391520 10.046685 3.844890 5.982740 47 H 6.781244 10.861328 14.483855 8.413129 9.690628 48 H 7.109328 9.854664 12.291998 6.109267 8.119216 6 7 8 9 10 6 N 0.000000 7 N 5.116407 0.000000 8 N 6.984022 2.255387 0.000000 9 N 7.602851 10.705831 12.821423 0.000000 10 C 3.190619 2.945204 4.382889 10.306560 0.000000 11 C 2.483552 4.439153 5.825476 10.024958 1.556564 12 C 3.570166 2.419506 3.596733 10.381796 1.549781 13 C 4.631062 3.311402 4.125367 11.732329 1.531777 14 C 3.005343 5.364981 6.865041 10.069425 2.546714 15 C 1.297479 4.891498 6.463651 8.861477 2.529085 16 C 5.500752 4.151334 4.295971 12.857677 2.570218 17 C 5.440477 3.593330 4.419259 12.084293 2.544849 18 C 1.375786 5.981879 7.792317 6.859241 4.381865 19 C 6.831894 5.041399 4.743115 14.145586 3.860763 20 C 6.782832 4.580412 4.854516 13.433751 3.839954 21 C 6.063940 2.199276 1.324018 12.357049 3.507071 22 C 2.314894 6.420823 7.942121 7.768185 4.752876 23 C 7.360569 5.196230 4.986585 14.383579 4.326883 24 C 2.448881 6.707857 8.676337 5.391769 5.483895 25 C 6.430210 1.323550 1.353589 11.829719 4.039287 26 C 3.734632 7.908848 9.797669 4.832221 6.781072 27 C 2.827774 6.492869 8.628705 4.832618 5.528829 28 C 4.870016 8.770190 10.740898 3.509773 7.875771 29 C 4.211880 7.512535 9.682091 3.509990 6.822294 30 C 5.063326 8.595591 10.690629 2.592111 7.896341 31 C 6.457772 9.729913 11.842316 1.163507 9.212500 32 H 3.327926 4.925528 5.933028 10.929881 2.141532 33 H 2.997181 2.717279 4.209213 9.414300 2.165402 34 H 4.020326 3.298786 3.917583 11.044380 2.202764 35 H 2.764031 5.292034 7.051137 9.268252 2.818818 36 H 4.039430 5.459973 6.747383 11.021190 2.763025 37 H 3.252546 6.374580 7.829943 10.138535 3.497047 38 H 3.751690 1.945939 4.034384 9.612763 1.929711 39 H 5.198542 3.498035 4.753707 11.357115 2.708860 40 H 7.576360 5.866056 5.271779 15.004197 4.724332 41 H 7.518583 5.170311 5.458733 13.820478 4.711521 42 H 6.401186 3.227050 2.154067 12.969255 3.907847 43 H 3.358744 7.255699 8.681537 7.738351 5.766008 44 H 7.142020 2.102564 2.149592 12.017119 4.873378 45 H 4.093711 8.330645 10.071040 5.636207 7.081816 46 H 2.451912 5.724510 7.913538 5.653691 4.736380 47 H 5.836859 9.731884 11.644241 3.490804 8.861379 48 H 4.845714 7.640453 9.859407 3.491150 7.146701 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905514 3.061298 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163359 3.070125 1.395360 3.829239 4.486597 17 C 3.560169 3.635875 1.395881 3.610512 4.890132 18 C 3.665093 4.402255 5.860721 4.277705 2.217201 19 C 4.445809 4.370859 2.449835 4.852895 5.828855 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803392 2.523904 3.401666 5.991382 5.400260 22 C 3.912923 4.502697 6.154001 4.781113 2.437255 23 C 5.074038 5.063091 2.795241 5.183862 6.521675 24 C 4.924325 5.525253 6.981915 5.317994 3.577938 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153824 6.678311 8.287727 6.582858 4.722095 27 C 5.200120 5.759583 6.970112 5.365749 4.115428 28 C 7.343972 7.804630 9.381872 7.655486 5.970182 29 C 6.561706 7.031542 8.235449 6.632414 5.500955 30 C 7.521939 7.961349 9.361811 7.679737 6.298334 31 C 8.895121 9.283924 10.655536 8.982865 7.708571 32 H 1.094815 2.806993 2.638068 2.154946 2.114161 33 H 2.845154 1.092482 3.455547 4.187420 2.617622 34 H 2.745125 1.088800 2.861434 4.219292 3.075405 35 H 2.163787 4.186894 3.522916 1.090987 2.739408 36 H 2.169382 4.235550 2.687247 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225245 2.418018 2.703415 3.785468 3.728879 39 H 3.744754 3.881856 2.131040 3.612734 4.906712 40 H 5.162146 5.049916 3.426957 5.638188 6.479273 41 H 5.623025 5.705322 3.426524 5.378753 7.006466 42 H 4.968745 2.862452 3.710891 6.238030 5.567069 43 H 4.949706 5.363123 7.152794 5.830715 3.498245 44 H 6.419520 4.448304 4.798245 7.183166 6.978522 45 H 6.339605 6.865949 8.569701 6.883027 4.849190 46 H 4.546133 5.144223 6.109889 4.615947 3.708382 47 H 8.285432 8.716921 10.374162 8.627445 6.868293 48 H 7.026938 7.458747 8.474941 6.967931 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619833 6.751357 0.000000 19 C 1.385809 2.786106 7.982942 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438166 4.091359 6.838612 4.145997 4.710869 22 C 6.647808 7.242819 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880087 7.709289 1.467750 9.231635 9.085139 25 C 4.601341 4.081858 7.278740 5.196794 4.729766 26 C 9.105940 9.076195 2.508231 10.472740 10.449040 27 C 8.052197 7.459977 2.478454 9.349460 8.834828 28 C 10.292095 10.056606 3.777494 11.648695 11.439542 29 C 9.368383 8.618601 3.758438 10.645406 9.979152 30 C 10.413006 9.855466 4.267171 11.730536 11.230193 31 C 11.752545 11.064290 5.695749 13.053162 12.426115 32 H 2.755110 3.855735 4.315419 3.988770 4.828904 33 H 4.123288 4.468839 3.610815 5.446873 5.718833 34 H 2.909493 4.161982 4.710897 4.189722 5.156941 35 H 4.552326 3.809477 4.074758 5.574097 4.968788 36 H 3.364334 2.985236 5.339781 4.150952 3.836332 37 H 4.554227 4.615822 4.323943 5.523084 5.571909 38 H 3.982403 2.867090 4.857858 5.029797 4.179476 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650900 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346076 4.591638 7.107740 3.979125 5.090605 43 H 7.566519 8.278682 2.219612 8.920991 9.547912 44 H 5.482127 4.606857 7.994532 5.956912 5.141108 45 H 9.245337 9.484012 2.740932 10.617529 10.833434 46 H 7.273074 6.486959 2.665758 8.524195 7.850015 47 H 11.233624 11.093894 4.655401 12.600023 12.476184 48 H 9.695530 8.687890 4.628098 10.914026 10.011026 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711887 8.834449 0.000000 24 C 7.857876 2.536433 9.744884 0.000000 25 C 2.089669 7.649421 5.229570 7.998792 0.000000 26 C 8.954516 3.030227 11.058676 1.403574 9.168575 27 C 7.979698 3.768083 9.669150 1.403586 7.765728 28 C 10.001006 4.411827 12.147702 2.425105 10.003155 29 C 9.135197 4.951210 10.891630 2.425922 8.729720 30 C 10.085318 5.212705 12.075190 2.799658 9.806251 31 C 11.320395 6.617606 13.334534 4.228262 10.891756 32 H 4.797434 4.233916 4.856187 5.688927 5.924348 33 H 3.247613 3.774734 6.101613 4.628360 3.889823 34 H 2.645931 4.495229 5.140686 5.978507 4.132535 35 H 6.304388 4.871079 5.720420 4.863604 6.451926 36 H 5.961872 5.803228 4.323625 6.375089 6.415192 37 H 6.875993 4.697996 5.949095 5.370898 7.496787 38 H 3.671576 5.579689 5.076557 5.535303 3.129976 39 H 4.555914 7.206199 3.375134 7.309507 4.105572 40 H 4.635742 8.529847 2.164046 9.964674 5.930761 41 H 5.521468 9.389672 2.146654 9.745901 5.205973 42 H 1.080770 6.920697 4.803181 8.245095 3.149570 43 H 7.583064 1.081193 9.807262 2.945888 8.443071 44 H 3.134987 8.478685 5.778048 8.577815 1.081206 45 H 9.134317 2.739036 11.322258 2.164495 9.572905 46 H 7.321112 4.028626 8.747719 2.148061 6.997848 47 H 10.884262 5.077076 13.148074 3.409861 10.945871 48 H 9.436949 5.892744 11.026515 3.411013 8.802416 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810463 6.134056 8.076501 7.512417 8.386175 33 H 5.729687 4.906655 6.822955 6.145704 7.004389 34 H 7.021943 6.424088 8.241389 7.736791 8.559371 35 H 6.186992 4.660452 7.124842 5.841042 6.979164 36 H 7.660833 6.340025 8.715114 7.573991 8.679967 37 H 6.510598 5.574553 7.607219 6.818838 7.744388 38 H 6.873967 5.161409 7.720601 6.237125 7.446311 39 H 8.703665 6.880739 9.574885 7.945426 9.240761 40 H 11.149277 10.189543 12.374628 11.513524 12.544610 41 H 11.132870 9.363536 12.047637 10.425986 11.729001 42 H 9.277055 8.527444 10.405542 9.740941 10.619019 43 H 2.927948 4.310999 4.259805 5.312142 5.292808 44 H 9.750263 8.194375 10.476541 9.039820 10.153629 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878315 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319083 3.301870 0.000000 34 H 9.922208 2.578395 1.778530 0.000000 35 H 8.218488 3.061680 4.287963 4.726962 0.000000 36 H 9.954893 2.501476 4.742700 4.520648 1.775697 37 H 9.050353 2.484127 4.905691 4.855738 1.774316 38 H 8.611301 4.033206 2.565762 3.473827 3.486037 39 H 10.380499 4.308748 4.507656 4.621858 3.489789 40 H 13.894223 4.521063 6.126064 4.663041 6.454505 41 H 12.859148 5.806970 6.570262 6.160506 5.525902 42 H 11.901957 4.726185 3.641567 2.544433 6.711325 43 H 6.626884 5.172551 4.590407 5.260758 5.933782 44 H 11.144760 6.857488 4.779713 5.184144 7.047419 45 H 4.583159 6.842908 5.942490 7.045518 6.646650 46 H 4.597876 5.562348 4.407651 5.911443 3.817350 47 H 2.673531 8.957457 7.718400 9.087674 8.140887 48 H 2.673378 8.041158 6.631798 8.262691 6.066210 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982524 4.821384 0.000000 39 H 3.131062 4.670168 2.395803 0.000000 40 H 4.963748 6.182570 6.006873 4.954178 0.000000 41 H 4.503586 6.272924 4.732643 2.501318 4.303077 42 H 6.195818 7.015687 4.497003 5.225867 4.232066 43 H 6.849293 5.675176 6.556696 8.260959 9.374977 44 H 7.091297 8.242627 3.648790 4.462458 6.722096 45 H 7.969794 6.712212 7.409294 9.222967 11.206594 46 H 5.513296 4.975273 4.239749 5.852966 9.414964 47 H 9.700038 8.515762 8.756412 10.637381 13.289657 48 H 7.821521 7.238622 6.321464 7.909392 11.838682 41 42 43 44 45 41 H 0.000000 42 H 5.990871 0.000000 43 H 10.432569 7.585255 0.000000 44 H 5.411273 4.166685 9.274865 0.000000 45 H 11.589532 9.336304 2.281896 10.236952 0.000000 46 H 8.334117 7.931546 4.777173 7.397995 4.298750 47 H 13.104863 11.244204 4.716771 11.428408 2.459646 48 H 10.351446 10.131875 6.331939 8.992105 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628219 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3061055913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518407993 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1443 408. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001461 -0.000001752 -0.000001061 2 9 0.000001011 -0.000001143 0.000001083 3 9 -0.000000571 0.000000941 0.000002557 4 8 -0.000000576 0.000001007 0.000000890 5 7 0.000000245 -0.000000062 0.000001761 6 7 -0.000000141 -0.000000550 -0.000001295 7 7 -0.000000159 0.000000235 0.000002579 8 7 -0.000000253 -0.000000757 0.000003927 9 7 -0.000000590 0.000001119 -0.000003300 10 6 -0.000000275 0.000000389 0.000000292 11 6 0.000000351 -0.000000689 -0.000000586 12 6 0.000000221 -0.000000941 0.000001029 13 6 -0.000000072 0.000000208 0.000001623 14 6 -0.000000424 0.000000866 -0.000001075 15 6 0.000000284 -0.000000317 -0.000001701 16 6 0.000000470 -0.000000211 0.000000938 17 6 -0.000000783 0.000001159 0.000001364 18 6 0.000001160 -0.000000375 -0.000001490 19 6 -0.000000248 -0.000000138 0.000001477 20 6 -0.000000854 0.000001338 0.000001869 21 6 0.000000438 -0.000000585 0.000003465 22 6 0.000000958 -0.000001470 -0.000002126 23 6 -0.000000615 0.000000518 0.000002437 24 6 -0.000000078 -0.000000414 -0.000002265 25 6 0.000000771 -0.000000125 0.000003541 26 6 0.000000210 -0.000000742 -0.000002760 27 6 -0.000000282 0.000000315 -0.000001293 28 6 0.000000574 -0.000000170 -0.000003514 29 6 -0.000000466 0.000000990 -0.000002195 30 6 -0.000000198 0.000000304 -0.000002470 31 6 -0.000000902 0.000000870 -0.000002926 32 1 0.000000404 -0.000000754 -0.000000557 33 1 0.000000554 -0.000000841 0.000000751 34 1 0.000000986 -0.000001177 0.000001197 35 1 -0.000000762 0.000000988 -0.000001282 36 1 -0.000000617 0.000000797 -0.000000924 37 1 -0.000000189 0.000000273 -0.000002066 38 1 -0.000000555 0.000000699 0.000001181 39 1 -0.000001202 0.000001609 0.000001207 40 1 0.000000483 -0.000000623 0.000001896 41 1 -0.000001361 0.000001973 0.000002256 42 1 0.000000992 -0.000001635 0.000003141 43 1 0.000001386 -0.000002122 -0.000002121 44 1 -0.000000618 0.000000718 0.000004167 45 1 0.000001068 -0.000001395 -0.000002931 46 1 -0.000000678 0.000000900 -0.000001410 47 1 0.000000493 -0.000000747 -0.000003489 48 1 -0.000001050 0.000001521 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004167 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000134 Search for a local minimum. Step number 242 out of a maximum of 270 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 242 DE= 5.68D-11 DEPred=-3.79D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.88793344D-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: 0.39231 0.60769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004534 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 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0.00000 0.00000 2.10850 A73 2.07365 -0.00000 -0.00000 0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 -0.00000 0.00000 2.08937 A76 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 -0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 -0.00000 0.00000 3.12613 D5 -2.85269 -0.00000 -0.00000 -0.00000 -0.00000 -2.85269 D6 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3.13662 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 -0.00000 0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 -0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D86 -3.12632 -0.00000 -0.00000 0.00000 -0.00000 -3.12633 D87 3.13041 0.00000 0.00001 -0.00000 0.00001 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96707 -0.00000 -0.00003 0.00000 -0.00002 -2.96709 D90 0.17660 -0.00000 -0.00003 0.00000 -0.00002 0.17658 D91 0.18923 -0.00000 -0.00003 0.00000 -0.00003 0.18920 D92 -2.95028 -0.00000 -0.00003 0.00000 -0.00003 -2.95031 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D99 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 0.00000 -0.00000 -3.13161 D102 0.02266 -0.00000 -0.00000 0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 -0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D107 -0.00625 0.00000 0.00000 -0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 -0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 -0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.829697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634617 2.626969 2 9 0 -3.562398 -1.014986 1.752426 3 9 0 -6.953967 -0.905605 -1.479311 4 8 0 -0.769886 0.274412 -1.204643 5 7 0 -2.137337 1.986085 0.763336 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854312 2.696413 -0.350230 8 7 0 -3.725083 3.486007 0.631366 9 7 0 8.612468 0.930592 -1.744880 10 6 0 -1.497531 -0.216581 -0.102435 11 6 0 -0.873335 -1.583194 0.304558 12 6 0 -1.380402 0.793584 1.067039 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802355 -2.536714 -0.889498 15 6 0 0.488936 -1.406943 0.914056 16 6 0 -3.934270 -0.801752 0.468437 17 6 0 -3.417886 -0.209612 -1.772298 18 6 0 2.655410 -0.964873 1.078217 19 6 0 -5.274558 -0.972005 0.160037 20 6 0 -4.752579 -0.369370 -2.133829 21 6 0 -3.259333 2.458870 1.324973 22 6 0 2.411235 -1.234818 2.402462 23 6 0 -5.660631 -0.748163 -1.155017 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835234 3.584357 -0.383867 26 6 0 5.139125 -0.645857 1.221777 27 6 0 3.981902 -0.108035 -0.832012 28 6 0 6.341861 -0.258900 0.652609 29 6 0 5.179290 0.280085 -1.412960 30 6 0 6.366926 0.207651 -0.670664 31 6 0 7.604539 0.605929 -1.262778 32 1 0 -1.531698 -2.009326 1.068489 33 1 0 -0.329672 1.063312 1.196388 34 1 0 -1.763205 0.383648 2.000259 35 1 0 -0.133375 -2.135630 -1.652288 36 1 0 -1.793945 -2.674869 -1.328519 37 1 0 -0.424959 -3.511925 -0.571092 38 1 0 -0.984557 1.224239 -1.279160 39 1 0 -2.686340 0.080423 -2.518310 40 1 0 -5.988809 -1.266199 0.920322 41 1 0 -5.089219 -0.205177 -3.151709 42 1 0 -3.685180 2.035976 2.223794 43 1 0 3.094480 -1.210526 3.240056 44 1 0 -2.900059 4.327744 -1.166287 45 1 0 5.136999 -1.019489 2.240734 46 1 0 3.056232 -0.054304 -1.394932 47 1 0 7.263713 -0.320170 1.221964 48 1 0 5.202741 0.640978 -2.436272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998376 3.466342 6.049071 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058255 4.819704 7 N 5.870444 4.594911 6.344749 2.787847 1.350815 8 N 7.094321 4.641355 5.845246 4.734813 2.188177 9 N 9.345411 12.815763 15.676608 9.420775 11.088891 10 C 3.816027 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814175 12 C 3.593846 2.915783 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112573 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637173 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513152 5.730097 4.167512 1.340835 22 C 1.712618 6.012916 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622825 11.078319 5.079522 6.601698 25 C 7.016888 5.123132 6.190616 3.986862 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751399 27 C 4.966721 8.026104 10.984005 4.781696 6.661498 28 C 6.077430 9.993779 13.481185 7.369584 8.772059 29 C 6.285472 9.386905 12.191234 5.952825 7.821747 30 C 6.759673 10.293574 13.391767 7.157072 8.805774 31 C 8.184272 11.679867 14.638365 8.381186 10.045601 32 H 2.797564 2.362250 6.091838 3.311034 4.052558 33 H 3.242723 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532554 5.180698 36 H 4.822495 3.921079 5.457001 3.124468 5.120378 37 H 3.893418 4.634324 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370551 42 H 5.779753 3.089600 5.748987 4.832828 2.128672 43 H 2.449533 6.823878 11.105705 6.074021 6.612441 44 H 7.958825 6.123916 6.627224 4.579149 3.128667 45 H 4.435732 8.713092 12.650817 6.959605 8.008255 46 H 4.892906 7.391552 10.046687 3.844925 5.982848 47 H 6.781245 10.861346 14.483855 8.413125 9.690660 48 H 7.109329 9.854698 12.291999 6.109301 8.119331 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705916 12.821538 0.000000 10 C 3.190633 2.945205 4.382876 10.306586 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381864 1.549781 13 C 4.631069 3.311404 4.125343 11.732346 1.531776 14 C 3.005331 5.364983 6.865022 10.069398 2.546714 15 C 1.297479 4.891499 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295949 12.857698 2.570216 17 C 5.440477 3.593331 4.419227 12.084297 2.544849 18 C 1.375787 5.981895 7.792348 6.859242 4.381872 19 C 6.831899 5.041404 4.743089 14.145602 3.860762 20 C 6.782830 4.580415 4.854480 13.433750 3.839953 21 C 6.063975 2.199277 1.324018 12.357155 3.507061 22 C 2.314894 6.420809 7.942126 7.768187 4.752870 23 C 7.360570 5.196235 4.986553 14.383585 4.326882 24 C 2.448881 6.707895 8.676393 5.391770 5.483909 25 C 6.430238 1.323550 1.353589 11.829822 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492953 8.628802 4.832619 5.528857 28 C 4.870018 8.770223 10.740956 3.509772 7.875783 29 C 4.211877 7.512629 9.682203 3.509991 6.822324 30 C 5.063325 8.595659 10.690722 2.592111 7.896363 31 C 6.457772 9.729991 11.842422 1.163507 9.212524 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997226 2.717273 4.209217 9.414379 2.165401 34 H 4.020361 3.298785 3.917583 11.044446 2.202766 35 H 2.764024 5.292033 7.051116 9.268228 2.818814 36 H 4.039422 5.459979 6.747358 11.021168 2.763028 37 H 3.252522 6.374582 7.829928 10.138482 3.497047 38 H 3.751704 1.945939 4.034375 9.612804 1.929712 39 H 5.198541 3.498035 4.753677 11.357114 2.708862 40 H 7.576366 5.866061 5.271756 15.004215 4.724331 41 H 7.518579 5.170313 5.458696 13.820469 4.711520 42 H 6.401222 3.227051 2.154068 12.969363 3.907833 43 H 3.358744 7.255679 8.681539 7.738357 5.765999 44 H 7.142046 2.102564 2.149592 12.017224 4.873372 45 H 4.093716 8.330634 10.071050 5.636206 7.081815 46 H 2.451907 5.724622 7.913654 5.653692 4.736417 47 H 5.836860 9.731904 11.644287 3.490803 8.861386 48 H 4.845710 7.640574 9.859545 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665093 4.402280 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852879 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991367 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795242 5.183846 6.521674 24 C 4.924325 5.525294 6.981923 5.317982 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582857 4.722097 27 C 5.200117 5.759654 6.970129 5.365716 4.115426 28 C 7.343974 7.804666 9.381879 7.655479 5.970183 29 C 6.561703 7.031617 8.235466 6.632378 5.500953 30 C 7.521939 7.961407 9.361824 7.679714 6.298334 31 C 8.895120 9.283987 10.655551 8.982840 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162144 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862451 3.710864 6.238009 5.567078 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183157 6.978521 45 H 6.339610 6.865953 8.569701 6.883041 4.849194 46 H 4.546127 5.144311 6.109910 4.615898 3.708378 47 H 8.285434 8.716947 10.374166 8.627444 6.868295 48 H 7.026933 7.458836 8.474962 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751354 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091335 6.838647 4.145975 4.710842 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709288 1.467750 9.231645 9.085136 25 C 4.601332 4.081841 7.278760 5.196785 4.729750 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052217 7.459982 2.478453 9.349474 8.834828 28 C 10.292107 10.056604 3.777494 11.648705 11.439538 29 C 9.368404 8.618606 3.758438 10.645421 9.979151 30 C 10.413024 9.855468 4.267171 11.730549 11.230191 31 C 11.752565 11.064293 5.695749 13.053176 12.426113 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610847 5.446873 5.718830 34 H 2.909497 4.161985 4.710927 4.189727 5.156944 35 H 4.552308 3.809457 4.074758 5.574074 4.968763 36 H 3.364314 2.985233 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982403 2.867090 4.857859 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869913 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591608 7.107779 3.979091 5.090570 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482120 4.606842 7.994550 5.956905 5.141093 45 H 9.245343 9.484008 2.740933 10.617536 10.833430 46 H 7.273097 6.486967 2.665758 8.524211 7.850017 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695554 8.687898 4.628098 10.914042 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857932 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229558 7.998836 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979791 3.768084 9.669155 1.403586 7.765818 28 C 10.001064 4.411828 12.147704 2.425106 10.003198 29 C 9.135302 4.951213 10.891635 2.425923 8.729825 30 C 10.085406 5.212707 12.075194 2.799659 9.806331 31 C 11.320493 6.617609 13.334539 4.228263 10.891849 32 H 4.797424 4.233919 4.856192 5.688927 5.924343 33 H 3.247619 3.774731 6.101612 4.628412 3.889822 34 H 2.645932 4.495236 5.140690 5.978549 4.132535 35 H 6.304373 4.871088 5.720394 4.863596 6.451913 36 H 5.961850 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949085 5.370870 7.496779 38 H 3.671570 5.579669 5.076559 5.535317 3.129970 39 H 4.555892 7.206187 3.375134 7.309503 4.105554 40 H 4.635722 8.529857 2.164046 9.964687 5.930754 41 H 5.521440 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920715 4.803145 8.245156 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478674 5.778038 8.577856 1.081206 45 H 9.134331 2.739035 11.322260 2.164496 9.572901 46 H 7.321222 4.028628 8.747726 2.148060 6.997963 47 H 10.884309 5.077076 13.148075 3.409861 10.945901 48 H 9.437075 5.892747 11.026521 3.411013 8.802549 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729716 4.906744 6.822998 6.145796 7.004460 34 H 7.021971 6.424155 8.241428 7.736862 8.559429 35 H 6.186997 4.660419 7.124840 5.841007 6.979145 36 H 7.660833 6.339998 8.715109 7.573961 8.679949 37 H 6.510588 5.574493 7.607199 6.818775 7.744344 38 H 6.873968 5.161455 7.720611 6.237174 7.446342 39 H 8.703657 6.880740 9.574878 7.945427 9.240758 40 H 11.149288 10.189559 12.374641 11.513542 12.544626 41 H 11.132862 9.363529 12.047627 10.425978 11.728992 42 H 9.277102 8.527537 10.405606 9.741045 10.619109 43 H 2.927947 4.311003 4.259808 5.312148 5.292813 44 H 9.750284 8.194465 10.476582 9.039926 10.153709 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319159 3.301867 0.000000 34 H 9.922270 2.578394 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050303 2.484130 4.905696 4.855743 1.774315 38 H 8.611338 4.033207 2.565756 3.473827 3.486037 39 H 10.380497 4.308757 4.507653 4.621861 3.489773 40 H 13.894240 4.521065 6.126064 4.663045 6.454482 41 H 12.859139 5.806977 6.570258 6.160508 5.525876 42 H 11.902057 4.726170 3.641575 2.544433 6.711305 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144855 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842913 5.942493 7.045527 6.646671 46 H 4.597876 5.562343 4.407761 5.911523 3.817295 47 H 2.673531 8.957458 7.718431 9.087704 8.140892 48 H 2.673378 8.041152 6.631906 8.262774 6.066161 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963721 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225842 4.232032 43 H 6.849298 5.675186 6.556671 8.260946 9.374988 44 H 7.091290 8.242620 3.648785 4.462441 6.722091 45 H 7.969808 6.712227 7.409279 9.222958 11.206604 46 H 5.513256 4.975193 4.239818 5.852971 9.414981 47 H 9.700038 8.515751 8.756414 10.637372 13.289669 48 H 7.821482 7.238543 6.321531 7.909396 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411256 4.166685 9.274848 0.000000 45 H 11.589525 9.336327 2.281891 10.236943 0.000000 46 H 8.334111 7.931651 4.777178 7.398110 4.298749 47 H 13.104853 11.244258 4.716772 11.428434 2.459644 48 H 10.351438 10.131997 6.331946 8.992245 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057858704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515209913 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3161 623. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001239 -0.000001716 -0.000001268 2 9 0.000000772 -0.000001122 0.000000824 3 9 -0.000000780 0.000000885 0.000002544 4 8 -0.000000535 0.000000814 0.000000595 5 7 0.000000305 -0.000000463 0.000002237 6 7 0.000000262 -0.000000125 -0.000001342 7 7 -0.000000228 0.000000033 0.000002737 8 7 0.000000242 -0.000000402 0.000003925 9 7 -0.000000814 0.000001158 -0.000003238 10 6 -0.000000187 0.000000057 0.000000532 11 6 0.000000078 -0.000000209 -0.000000602 12 6 0.000000404 -0.000000627 0.000001139 13 6 -0.000000363 0.000000211 0.000001128 14 6 -0.000000396 0.000000544 -0.000001240 15 6 0.000000461 -0.000000611 -0.000001134 16 6 0.000000414 -0.000000308 0.000001252 17 6 -0.000000637 0.000001081 0.000001639 18 6 0.000000442 -0.000000713 -0.000001735 19 6 0.000000189 -0.000000146 0.000001888 20 6 -0.000000898 0.000001355 0.000001834 21 6 0.000000787 -0.000000984 0.000003056 22 6 0.000001134 -0.000001514 -0.000001971 23 6 -0.000000513 0.000000681 0.000002149 24 6 0.000000188 -0.000000327 -0.000002105 25 6 -0.000000172 0.000000291 0.000003556 26 6 0.000000503 -0.000000786 -0.000002720 27 6 -0.000000377 0.000000522 -0.000001769 28 6 0.000000305 -0.000000460 -0.000002849 29 6 -0.000000796 0.000000939 -0.000002217 30 6 -0.000000370 0.000000420 -0.000002652 31 6 -0.000000310 0.000000907 -0.000003136 32 1 0.000000515 -0.000000710 -0.000000575 33 1 0.000000558 -0.000000791 0.000000859 34 1 0.000000934 -0.000001296 0.000001059 35 1 -0.000000712 0.000001046 -0.000001289 36 1 -0.000000562 0.000000830 -0.000000872 37 1 -0.000000218 0.000000333 -0.000002027 38 1 -0.000000552 0.000000768 0.000001227 39 1 -0.000001152 0.000001576 0.000001273 40 1 0.000000405 -0.000000635 0.000001912 41 1 -0.000001429 0.000001975 0.000002165 42 1 0.000001008 -0.000001445 0.000002988 43 1 0.000001437 -0.000002082 -0.000002162 44 1 -0.000000546 0.000000724 0.000004106 45 1 0.000001039 -0.000001421 -0.000002964 46 1 -0.000000597 0.000000905 -0.000001378 47 1 0.000000589 -0.000000757 -0.000003466 48 1 -0.000001065 0.000001595 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 Search for a local minimum. Step number 243 out of a maximum of 270 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 243 DE= -7.19D-11 DEPred=-5.83D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.25851785D-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: 0.74971 0.25029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 -0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A4 1.91263 0.00000 -0.00000 0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90088 -0.00000 0.00000 -0.00000 0.00000 1.90088 A11 1.93601 0.00000 -0.00000 0.00000 -0.00000 1.93601 A12 1.92267 0.00000 -0.00000 0.00000 -0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 -0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 -0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A24 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 -0.00000 0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 0.00000 -0.00000 0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 0.00000 0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 -0.00000 0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A36 1.98366 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D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.544398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634630 2.626966 2 9 0 -3.562394 -1.014978 1.752430 3 9 0 -6.953973 -0.905601 -1.479298 4 8 0 -0.769888 0.274402 -1.204652 5 7 0 -2.137327 1.986085 0.763327 6 7 0 1.555952 -1.069003 0.257763 7 7 0 -1.854305 2.696408 -0.350244 8 7 0 -3.725066 3.486015 0.631360 9 7 0 8.612462 0.930616 -1.744868 10 6 0 -1.497531 -0.216586 -0.102440 11 6 0 -0.873337 -1.583199 0.304557 12 6 0 -1.380395 0.793582 1.067031 13 6 0 -2.971693 -0.418616 -0.466269 14 6 0 -0.802359 -2.536721 -0.889497 15 6 0 0.488935 -1.406949 0.914054 16 6 0 -3.934269 -0.801748 0.468441 17 6 0 -3.417891 -0.209619 -1.772297 18 6 0 2.655408 -0.964878 1.078217 19 6 0 -5.274558 -0.971999 0.160046 20 6 0 -4.752584 -0.369374 -2.133824 21 6 0 -3.259318 2.458878 1.324968 22 6 0 2.411233 -1.234829 2.402461 23 6 0 -5.660635 -0.748161 -1.155008 24 6 0 3.942448 -0.572231 0.492006 25 6 0 -2.835222 3.584357 -0.383879 26 6 0 5.139124 -0.645868 1.221776 27 6 0 3.981897 -0.108019 -0.832005 28 6 0 6.341859 -0.258905 0.652610 29 6 0 5.179284 0.280106 -1.412950 30 6 0 6.366921 0.207663 -0.670657 31 6 0 7.604534 0.605948 -1.262769 32 1 0 -1.531701 -2.009328 1.068488 33 1 0 -0.329665 1.063308 1.196376 34 1 0 -1.763197 0.383651 2.000253 35 1 0 -0.133377 -2.135641 -1.652288 36 1 0 -1.793949 -2.674875 -1.328519 37 1 0 -0.424966 -3.511933 -0.571089 38 1 0 -0.984557 1.224229 -1.279171 39 1 0 -2.686346 0.080411 -2.518313 40 1 0 -5.988809 -1.266187 0.920335 41 1 0 -5.089227 -0.205185 -3.151704 42 1 0 -3.685162 2.035989 2.223793 43 1 0 3.094479 -1.210540 3.240055 44 1 0 -2.900048 4.327741 -1.166301 45 1 0 5.136999 -1.019513 2.240728 46 1 0 3.056226 -0.054280 -1.394923 47 1 0 7.263712 -0.320184 1.221962 48 1 0 5.202733 0.641013 -2.436258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546398 4.266723 6.301645 0.000000 5 N 4.998382 3.466341 6.049073 2.944943 0.000000 6 N 2.562184 5.332393 8.686938 3.058256 4.819696 7 N 5.870452 4.594910 6.344749 2.787846 1.350815 8 N 7.094326 4.641357 5.845255 4.734815 2.188177 9 N 9.345411 12.815754 15.676610 9.420772 11.088869 10 C 3.816030 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593852 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826775 14 C 3.952696 4.112576 6.391461 2.828920 4.996974 15 C 1.749285 4.155693 7.834306 2.983369 4.293326 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254449 9.944073 4.298832 5.637166 19 C 6.553960 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558645 21 C 5.883542 3.513154 5.730104 4.167514 1.340834 22 C 1.712618 6.012911 10.143151 5.040692 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622818 11.078319 5.079523 6.601686 25 C 7.016895 5.123132 6.190620 3.986863 2.087489 26 C 4.703081 8.725494 12.393798 6.453748 7.751393 27 C 4.966720 8.026096 10.984005 4.781692 6.661476 28 C 6.077429 9.993772 13.481186 7.369585 8.772048 29 C 6.285472 9.386896 12.191235 5.952821 7.821723 30 C 6.759672 10.293566 13.391768 7.157070 8.805756 31 C 8.184271 11.679859 14.638366 8.381184 10.045581 32 H 2.797563 2.362250 6.091835 3.311034 4.052559 33 H 3.242731 3.883170 7.410620 2.565366 2.075257 34 H 3.292186 2.292311 6.380720 3.357084 2.058581 35 H 4.400361 4.960459 6.932781 2.532554 5.180698 36 H 4.822493 3.921085 5.457006 3.124464 5.120379 37 H 3.893412 4.634327 7.088423 3.854439 5.911095 38 H 5.145719 4.566169 6.341148 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331555 3.834341 40 H 6.972095 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370553 42 H 5.779755 3.089605 5.748996 4.832830 2.128672 43 H 2.449533 6.823872 11.105703 6.074027 6.612442 44 H 7.958833 6.123916 6.627227 4.579150 3.128667 45 H 4.435731 8.713088 12.650816 6.959610 8.008256 46 H 4.892905 7.391543 10.046688 3.844917 5.982819 47 H 6.781244 10.861340 14.483855 8.413128 9.690653 48 H 7.109329 9.854688 12.292001 6.109293 8.119301 6 7 8 9 10 6 N 0.000000 7 N 5.116429 0.000000 8 N 6.984047 2.255388 0.000000 9 N 7.602851 10.705895 12.821510 0.000000 10 C 3.190630 2.945204 4.382879 10.306580 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570192 2.419505 3.596732 10.381847 1.549781 13 C 4.631068 3.311403 4.125348 11.732343 1.531776 14 C 3.005334 5.364982 6.865026 10.069406 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500758 4.151336 4.295954 12.857693 2.570216 17 C 5.440478 3.593331 4.419234 12.084298 2.544848 18 C 1.375787 5.981891 7.792341 6.859242 4.381871 19 C 6.831898 5.041403 4.743095 14.145599 3.860762 20 C 6.782831 4.580415 4.854489 13.433753 3.839953 21 C 6.063967 2.199276 1.324018 12.357128 3.507063 22 C 2.314894 6.420812 7.942124 7.768186 4.752871 23 C 7.360570 5.196235 4.986561 14.383585 4.326882 24 C 2.448881 6.707886 8.676379 5.391770 5.483906 25 C 6.430231 1.323550 1.353589 11.829797 4.039281 26 C 3.734633 7.908862 9.797699 4.832220 6.781078 27 C 2.827772 6.492931 8.628777 4.832619 5.528851 28 C 4.870017 8.770216 10.740943 3.509772 7.875781 29 C 4.211878 7.512605 9.682175 3.509991 6.822317 30 C 5.063325 8.595643 10.690699 2.592111 7.896358 31 C 6.457772 9.729972 11.842396 1.163507 9.212519 32 H 3.327925 4.925528 5.933020 10.929880 2.141533 33 H 2.997214 2.717274 4.209216 9.414358 2.165401 34 H 4.020352 3.298785 3.917583 11.044428 2.202766 35 H 2.764026 5.292033 7.051120 9.268236 2.818815 36 H 4.039424 5.459977 6.747363 11.021175 2.763027 37 H 3.252527 6.374581 7.829931 10.138495 3.497047 38 H 3.751701 1.945939 4.034376 9.612796 1.929712 39 H 5.198542 3.498036 4.753684 11.357118 2.708862 40 H 7.576364 5.866060 5.271761 15.004211 4.724331 41 H 7.518580 5.170314 5.458705 13.820474 4.711520 42 H 6.401213 3.227051 2.154068 12.969336 3.907836 43 H 3.358744 7.255684 8.681538 7.738355 5.766001 44 H 7.142040 2.102564 2.149592 12.017199 4.873373 45 H 4.093714 8.330638 10.071050 5.636206 7.081816 46 H 2.451908 5.724592 7.913623 5.653692 4.736408 47 H 5.836860 9.731900 11.644278 3.490803 8.861385 48 H 4.845711 7.640543 9.859509 3.491151 7.146728 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061291 0.000000 15 C 1.502776 2.891390 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829229 4.486599 17 C 3.560168 3.635875 1.395881 3.610506 4.890130 18 C 3.665093 4.402273 5.860725 4.277703 2.217201 19 C 4.445807 4.370859 2.449836 4.852882 5.828856 20 C 4.740003 4.792661 2.440234 4.674401 6.151394 21 C 4.803387 2.523904 3.401650 5.991370 5.400265 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074036 5.063091 2.795241 5.183849 6.521674 24 C 4.924325 5.525284 6.981922 5.317985 3.577937 25 C 5.570150 3.465557 4.006146 6.469605 6.135779 26 C 6.153825 6.678330 8.287730 6.582857 4.722096 27 C 5.200118 5.759635 6.970125 5.365725 4.115426 28 C 7.343973 7.804658 9.381878 7.655481 5.970183 29 C 6.561704 7.031597 8.235462 6.632388 5.500953 30 C 7.521939 7.961392 9.361822 7.679721 6.298334 31 C 8.895120 9.283971 10.655548 8.982847 7.708571 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187424 2.617629 34 H 2.745129 1.088800 2.861437 4.219294 3.075414 35 H 2.163787 4.186896 3.522904 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744755 3.881857 2.131041 3.612732 4.906709 40 H 5.162144 5.049916 3.426957 5.638175 6.479275 41 H 5.623023 5.705322 3.426524 5.378744 7.006462 42 H 4.968737 2.862451 3.710870 6.238014 5.567075 43 H 4.949706 5.363118 7.152790 5.830720 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978521 45 H 6.339609 6.865953 8.569702 6.883037 4.849193 46 H 4.546129 5.144288 6.109905 4.615912 3.708379 47 H 8.285433 8.716941 10.374166 8.627444 6.868295 48 H 7.026935 7.458813 8.474958 6.967897 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751355 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438150 4.091341 6.838638 4.145980 4.710849 22 C 6.647811 7.242813 1.373359 8.010549 8.523331 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880096 7.709290 1.467750 9.231642 9.085138 25 C 4.601334 4.081845 7.278755 5.196787 4.729755 26 C 9.105947 9.076193 2.508231 10.472746 10.449038 27 C 8.052212 7.459982 2.478453 9.349470 8.834830 28 C 10.292104 10.056606 3.777494 11.648702 11.439541 29 C 9.368399 8.618606 3.758438 10.645417 9.979153 30 C 10.413020 9.855469 4.267171 11.730546 11.230193 31 C 11.752560 11.064294 5.695749 13.053173 12.426116 32 H 2.755112 3.855740 4.315420 3.988772 4.828907 33 H 4.123287 4.468837 3.610839 5.446873 5.718831 34 H 2.909497 4.161985 4.710918 4.189726 5.156945 35 H 4.552312 3.809461 4.074759 5.574080 4.968768 36 H 3.364319 2.985233 5.339779 4.150935 3.836323 37 H 4.554222 4.615818 4.323933 5.523076 5.571903 38 H 3.982403 2.867091 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346053 4.591615 7.107768 3.979099 5.090579 43 H 7.566521 8.278676 2.219612 8.920994 9.547907 44 H 5.482121 4.606846 7.994546 5.956907 5.141098 45 H 9.245341 9.484010 2.740933 10.617534 10.833432 46 H 7.273091 6.486966 2.665758 8.524207 7.850018 47 H 11.233631 11.093892 4.655401 12.600030 12.476181 48 H 9.695548 8.687898 4.628098 10.914039 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711868 8.834449 0.000000 24 C 7.857918 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229562 7.998826 0.000000 26 C 8.954547 3.030227 11.058678 1.403573 9.168594 27 C 7.979767 3.768084 9.669154 1.403586 7.765795 28 C 10.001050 4.411827 12.147704 2.425106 10.003189 29 C 9.135275 4.951212 10.891635 2.425923 8.729798 30 C 10.085384 5.212706 12.075194 2.799659 9.806312 31 C 11.320468 6.617608 13.334539 4.228263 10.891826 32 H 4.797427 4.233918 4.856189 5.688927 5.924344 33 H 3.247617 3.774731 6.101612 4.628398 3.889822 34 H 2.645932 4.495233 5.140690 5.978537 4.132535 35 H 6.304376 4.871087 5.720400 4.863599 6.451915 36 H 5.961855 5.803232 4.323609 6.375082 6.415184 37 H 6.875984 4.698002 5.949086 5.370877 7.496780 38 H 3.671571 5.579674 5.076559 5.535315 3.129970 39 H 4.555898 7.206191 3.375134 7.309506 4.105558 40 H 4.635726 8.529853 2.164046 9.964683 5.930756 41 H 5.521448 9.389666 2.146654 9.745897 5.205960 42 H 1.080770 6.920709 4.803154 8.245140 3.149570 43 H 7.583067 1.081193 9.807262 2.945889 8.443061 44 H 3.134987 8.478677 5.778041 8.577847 1.081206 45 H 9.134328 2.739036 11.322259 2.164496 9.572904 46 H 7.321193 4.028627 8.747726 2.148060 6.997932 47 H 10.884298 5.077076 13.148076 3.409861 10.945896 48 H 9.437042 5.892746 11.026522 3.411013 8.802515 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134054 8.076501 7.512414 8.386173 33 H 5.729709 4.906720 6.822987 6.145771 7.004442 34 H 7.021963 6.424137 8.241417 7.736842 8.559413 35 H 6.186996 4.660429 7.124841 5.841017 6.979150 36 H 7.660833 6.340006 8.715110 7.573970 8.679954 37 H 6.510590 5.574509 7.607203 6.818791 7.744355 38 H 6.873969 5.161444 7.720611 6.237163 7.446336 39 H 8.703661 6.880742 9.574882 7.945429 9.240761 40 H 11.149284 10.189555 12.374637 11.513537 12.544622 41 H 11.132865 9.363533 12.047631 10.425982 11.728997 42 H 9.277091 8.527512 10.405590 9.741018 10.619086 43 H 2.927948 4.311001 4.259807 5.312146 5.292811 44 H 9.750281 8.194442 10.476574 9.039900 10.153690 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319139 3.301869 0.000000 34 H 9.922253 2.578395 1.778530 0.000000 35 H 8.218472 3.061681 4.287970 4.726965 0.000000 36 H 9.954878 2.501474 4.742703 4.520647 1.775697 37 H 9.050316 2.484129 4.905695 4.855742 1.774315 38 H 8.611331 4.033207 2.565757 3.473827 3.486037 39 H 10.380500 4.308754 4.507654 4.621861 3.489777 40 H 13.894236 4.521064 6.126064 4.663044 6.454488 41 H 12.859144 5.806974 6.570259 6.160508 5.525881 42 H 11.902032 4.726173 3.641574 2.544433 6.711310 43 H 6.626888 5.172553 4.590399 5.260757 5.933791 44 H 11.144832 6.857485 4.779711 5.184143 7.047408 45 H 4.583158 6.842911 5.942493 7.045524 6.646666 46 H 4.597876 5.562345 4.407730 5.911501 3.817311 47 H 2.673531 8.957458 7.718424 9.087695 8.140891 48 H 2.673378 8.041154 6.631877 8.262751 6.066175 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131068 4.670167 2.395805 0.000000 40 H 4.963728 6.182561 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303077 42 H 6.195793 7.015674 4.496996 5.225848 4.232040 43 H 6.849297 5.675184 6.556678 8.260949 9.374983 44 H 7.091291 8.242621 3.648785 4.462445 6.722092 45 H 7.969804 6.712222 7.409285 9.222962 11.206600 46 H 5.513268 4.975214 4.239801 5.852972 9.414977 47 H 9.700038 8.515753 8.756415 10.637377 13.289665 48 H 7.821493 7.238564 6.321515 7.909398 11.838697 41 42 43 44 45 41 H 0.000000 42 H 5.990845 0.000000 43 H 10.432562 7.585266 0.000000 44 H 5.411261 4.166685 9.274852 0.000000 45 H 11.589528 9.336322 2.281893 10.236948 0.000000 46 H 8.334114 7.931623 4.777176 7.398079 4.298749 47 H 13.104857 11.244245 4.716772 11.428430 2.459645 48 H 10.351443 10.131965 6.331944 8.992209 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059208432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516559818 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001239 -0.000001675 -0.000001342 2 9 0.000000857 -0.000001184 0.000001109 3 9 -0.000000560 0.000000908 0.000002597 4 8 -0.000000501 0.000000743 0.000000605 5 7 0.000000313 -0.000000443 0.000002243 6 7 0.000000015 -0.000000227 -0.000001397 7 7 -0.000000125 0.000000279 0.000002497 8 7 0.000000224 -0.000000568 0.000004016 9 7 -0.000000755 0.000001143 -0.000003269 10 6 -0.000000039 0.000000090 0.000000518 11 6 0.000000190 -0.000000292 -0.000000612 12 6 0.000000505 -0.000000798 0.000001158 13 6 -0.000000113 0.000000283 0.000001163 14 6 -0.000000376 0.000000602 -0.000001212 15 6 0.000000382 -0.000000574 -0.000001161 16 6 0.000000127 -0.000000313 0.000001164 17 6 -0.000000815 0.000001112 0.000001368 18 6 0.000000619 -0.000000642 -0.000001770 19 6 0.000000021 -0.000000144 0.000001685 20 6 -0.000000977 0.000001317 0.000001969 21 6 0.000000446 -0.000000813 0.000003143 22 6 0.000001033 -0.000001568 -0.000001795 23 6 -0.000000529 0.000000661 0.000002172 24 6 0.000000229 -0.000000301 -0.000002149 25 6 -0.000000033 0.000000179 0.000003565 26 6 0.000000564 -0.000000753 -0.000002697 27 6 -0.000000321 0.000000529 -0.000001832 28 6 0.000000359 -0.000000312 -0.000003201 29 6 -0.000000465 0.000000916 -0.000002059 30 6 -0.000000239 0.000000452 -0.000002723 31 6 -0.000000793 0.000000778 -0.000002901 32 1 0.000000495 -0.000000710 -0.000000562 33 1 0.000000552 -0.000000790 0.000000844 34 1 0.000000914 -0.000001285 0.000001090 35 1 -0.000000732 0.000001033 -0.000001278 36 1 -0.000000574 0.000000825 -0.000000878 37 1 -0.000000229 0.000000357 -0.000002036 38 1 -0.000000601 0.000000802 0.000001257 39 1 -0.000001131 0.000001597 0.000001281 40 1 0.000000454 -0.000000634 0.000001903 41 1 -0.000001399 0.000001981 0.000002196 42 1 0.000001021 -0.000001468 0.000002972 43 1 0.000001485 -0.000002079 -0.000002121 44 1 -0.000000549 0.000000719 0.000004116 45 1 0.000001029 -0.000001418 -0.000002914 46 1 -0.000000646 0.000000889 -0.000001396 47 1 0.000000533 -0.000000758 -0.000003444 48 1 -0.000001104 0.000001551 -0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001413 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 0.000000038 Search for a local minimum. Step number 244 out of a maximum of 270 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 244 DE= 1.73D-11 DEPred=-5.54D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.08319882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 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0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.373157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634578 2.626974 2 9 0 -3.562403 -1.015004 1.752417 3 9 0 -6.953954 -0.905622 -1.479340 4 8 0 -0.769884 0.274443 -1.204622 5 7 0 -2.137362 1.986086 0.763362 6 7 0 1.555962 -1.068995 0.257763 7 7 0 -1.854332 2.696429 -0.350194 8 7 0 -3.725132 3.485982 0.631382 9 7 0 8.612488 0.930524 -1.744905 10 6 0 -1.497533 -0.216566 -0.102424 11 6 0 -0.873329 -1.583179 0.304560 12 6 0 -1.380418 0.793589 1.067060 13 6 0 -2.971689 -0.418605 -0.466269 14 6 0 -0.802346 -2.536689 -0.889504 15 6 0 0.488941 -1.406925 0.914057 16 6 0 -3.934269 -0.801761 0.468427 17 6 0 -3.417878 -0.209595 -1.772299 18 6 0 2.655417 -0.964858 1.078218 19 6 0 -5.274554 -0.972023 0.160017 20 6 0 -4.752566 -0.369361 -2.133839 21 6 0 -3.259375 2.458847 1.324987 22 6 0 2.411238 -1.234785 2.402465 23 6 0 -5.660622 -0.748172 -1.155036 24 6 0 3.942460 -0.572231 0.492000 25 6 0 -2.835268 3.584357 -0.383837 26 6 0 5.139130 -0.645828 1.221783 27 6 0 3.981919 -0.108079 -0.832031 28 6 0 6.341869 -0.258888 0.652609 29 6 0 5.179309 0.280023 -1.412985 30 6 0 6.366940 0.207618 -0.670680 31 6 0 7.604557 0.605878 -1.262800 32 1 0 -1.531690 -2.009320 1.068488 33 1 0 -0.329692 1.063326 1.196415 34 1 0 -1.763222 0.383644 2.000276 35 1 0 -0.133372 -2.135594 -1.652293 36 1 0 -1.793936 -2.674850 -1.328522 37 1 0 -0.424940 -3.511900 -0.571107 38 1 0 -0.984562 1.224269 -1.279132 39 1 0 -2.686330 0.080454 -2.518304 40 1 0 -5.988808 -1.266230 0.920296 41 1 0 -5.089202 -0.205161 -3.151719 42 1 0 -3.685228 2.035937 2.223798 43 1 0 3.094481 -1.210487 3.240061 44 1 0 -2.900094 4.327750 -1.166251 45 1 0 5.136999 -1.019424 2.240754 46 1 0 3.056252 -0.054370 -1.394959 47 1 0 7.263717 -0.320137 1.221972 48 1 0 5.202765 0.640882 -2.436309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546374 4.266721 6.301646 0.000000 5 N 4.998357 3.466340 6.049070 2.944941 0.000000 6 N 2.562184 5.332407 8.686937 3.058259 4.819729 7 N 5.870421 4.594911 6.344752 2.787847 1.350814 8 N 7.094304 4.641344 5.845223 4.734806 2.188177 9 N 9.345413 12.815784 15.676609 9.420789 11.088954 10 C 3.816016 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106482 6.373019 2.395639 3.814175 12 C 3.593828 2.915781 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826771 14 C 3.952709 4.112565 6.391445 2.828925 4.996972 15 C 1.749286 4.155700 7.834306 2.983360 4.293332 16 C 5.234480 1.353657 3.594868 3.737732 3.329858 17 C 6.232846 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254466 9.944074 4.298826 5.637192 19 C 6.553966 2.338599 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883523 3.513141 5.730080 4.167506 1.340835 22 C 1.712617 6.012924 10.143154 5.040672 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622839 11.078320 5.079524 6.601732 25 C 7.016866 5.123126 6.190607 3.986857 2.087488 26 C 4.703082 8.725511 12.393798 6.453742 7.751417 27 C 4.966722 8.026125 10.984006 4.781713 6.661562 28 C 6.077431 9.993792 13.481186 7.369584 8.772088 29 C 6.285474 9.386927 12.191236 5.952843 7.821817 30 C 6.759674 10.293593 13.391768 7.157082 8.805827 31 C 8.184273 11.679888 14.638366 8.381199 10.045660 32 H 2.797567 2.362249 6.091841 3.311034 4.052556 33 H 3.242699 3.883171 7.410619 2.565362 2.075257 34 H 3.292168 2.292314 6.380724 3.357084 2.058581 35 H 4.400375 4.960447 6.932755 2.532555 5.180697 36 H 4.822503 3.921065 5.456986 3.124478 5.120376 37 H 3.893436 4.634320 7.088413 3.854441 5.911095 38 H 5.145691 4.566168 6.341148 0.976631 2.465988 39 H 6.426529 4.495174 4.501600 2.331558 3.834336 40 H 6.972104 2.577398 2.611475 5.841756 5.043394 41 H 8.346438 5.199760 2.600922 4.762113 5.370548 42 H 5.779742 3.089583 5.748962 4.832820 2.128672 43 H 2.449531 6.823885 11.105707 6.074005 6.612435 44 H 7.958803 6.123911 6.627215 4.579145 3.128667 45 H 4.435732 8.713099 12.650818 6.959596 8.008253 46 H 4.892907 7.391576 10.046690 3.844953 5.982929 47 H 6.781245 10.861358 14.483854 8.413122 9.690680 48 H 7.109331 9.854723 12.292001 6.109327 8.119418 6 7 8 9 10 6 N 0.000000 7 N 5.116457 0.000000 8 N 6.984078 2.255388 0.000000 9 N 7.602850 10.705979 12.821621 0.000000 10 C 3.190643 2.945206 4.382868 10.306605 0.000000 11 C 2.483552 4.439157 5.825460 10.024957 1.556566 12 C 3.570225 2.419505 3.596731 10.381911 1.549781 13 C 4.631074 3.311404 4.125326 11.732358 1.531776 14 C 3.005322 5.364984 6.865008 10.069379 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500766 4.151339 4.295932 12.857713 2.570215 17 C 5.440477 3.593331 4.419205 12.084301 2.544848 18 C 1.375788 5.981908 7.792370 6.859242 4.381877 19 C 6.831903 5.041406 4.743069 14.145613 3.860761 20 C 6.782829 4.580416 4.854456 13.433751 3.839952 21 C 6.064000 2.199277 1.324018 12.357231 3.507053 22 C 2.314893 6.420799 7.942128 7.768189 4.752865 23 C 7.360571 5.196238 4.986529 14.383589 4.326881 24 C 2.448881 6.707923 8.676432 5.391770 5.483919 25 C 6.430259 1.323549 1.353590 11.829897 4.039275 26 C 3.734635 7.908875 9.797732 4.832220 6.781083 27 C 2.827769 6.493016 8.628875 4.832619 5.528878 28 C 4.870019 8.770247 10.740996 3.509771 7.875791 29 C 4.211876 7.512700 9.682287 3.509992 6.822346 30 C 5.063325 8.595709 10.690788 2.592111 7.896379 31 C 6.457771 9.730048 11.842498 1.163507 9.212542 32 H 3.327924 4.925529 5.933009 10.929878 2.141534 33 H 2.997257 2.717269 4.209220 9.414435 2.165400 34 H 4.020384 3.298785 3.917584 11.044493 2.202768 35 H 2.764018 5.292033 7.051102 9.268211 2.818812 36 H 4.039416 5.459983 6.747340 11.021151 2.763029 37 H 3.252504 6.374583 7.829916 10.138444 3.497048 38 H 3.751714 1.945940 4.034369 9.612835 1.929712 39 H 5.198540 3.498035 4.753657 11.357115 2.708863 40 H 7.576371 5.866063 5.271738 15.004229 4.724330 41 H 7.518575 5.170314 5.458670 13.820464 4.711520 42 H 6.401247 3.227051 2.154069 12.969440 3.907823 43 H 3.358744 7.255665 8.681540 7.738361 5.765993 44 H 7.142066 2.102564 2.149591 12.017302 4.873368 45 H 4.093720 8.330624 10.071054 5.636204 7.081814 46 H 2.451902 5.724707 7.913742 5.653693 4.736446 47 H 5.836862 9.731916 11.644317 3.490802 8.861391 48 H 4.845707 7.640666 9.859648 3.491152 7.146764 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061283 0.000000 15 C 1.502776 2.891397 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829216 4.486603 17 C 3.560169 3.635874 1.395881 3.610499 4.890127 18 C 3.665094 4.402297 5.860729 4.277698 2.217202 19 C 4.445805 4.370859 2.449836 4.852868 5.828859 20 C 4.740002 4.792660 2.440234 4.674391 6.151391 21 C 4.803380 2.523903 3.401631 5.991356 5.400271 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074034 5.063090 2.795242 5.183835 6.521674 24 C 4.924325 5.525323 6.981929 5.317973 3.577938 25 C 5.570146 3.465555 4.006135 6.469597 6.135780 26 C 6.153827 6.678351 8.287734 6.582858 4.722099 27 C 5.200115 5.759706 6.970141 5.365691 4.115424 28 C 7.343975 7.804690 9.381884 7.655474 5.970184 29 C 6.561701 7.031671 8.235479 6.632352 5.500952 30 C 7.521938 7.961449 9.361834 7.679698 6.298334 31 C 8.895119 9.284032 10.655562 8.982822 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617638 34 H 2.745133 1.088800 2.861440 4.219295 3.075426 35 H 2.163787 4.186899 3.522889 1.090986 2.739414 36 H 2.169382 4.235550 2.687233 1.093196 3.442140 37 H 2.165134 4.704653 4.008165 1.093091 2.733461 38 H 3.225247 2.418016 2.703416 3.785474 3.728870 39 H 3.744758 3.881856 2.131042 3.612731 4.906705 40 H 5.162141 5.049916 3.426957 5.638158 6.479280 41 H 5.623022 5.705320 3.426524 5.378734 7.006458 42 H 4.968727 2.862449 3.710845 6.237993 5.567082 43 H 4.949705 5.363112 7.152787 5.830727 3.498245 44 H 6.419513 4.448301 4.798228 7.183151 6.978520 45 H 6.339615 6.865953 8.569701 6.883053 4.849198 46 H 4.546123 5.144377 6.109927 4.615861 3.708375 47 H 8.285436 8.716964 10.374169 8.627444 6.868297 48 H 7.026929 7.458902 8.474979 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438131 4.091318 6.838670 4.145959 4.710823 22 C 6.647817 7.242807 1.373359 8.010556 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880108 7.709288 1.467749 9.231652 9.085135 25 C 4.601325 4.081830 7.278776 5.196778 4.729738 26 C 9.105956 9.076189 2.508231 10.472754 10.449033 27 C 8.052231 7.459986 2.478453 9.349484 8.834829 28 C 10.292116 10.056602 3.777495 11.648712 11.439536 29 C 9.368419 8.618611 3.758438 10.645432 9.979152 30 C 10.413037 9.855470 4.267171 11.730559 11.230190 31 C 11.752578 11.064296 5.695749 13.053186 12.426113 32 H 2.755115 3.855747 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610869 5.446873 5.718829 34 H 2.909501 4.161987 4.710946 4.189731 5.156947 35 H 4.552295 3.809443 4.074758 5.574058 4.968745 36 H 3.364300 2.985231 5.339776 4.150912 3.836315 37 H 4.554215 4.615815 4.323921 5.523067 5.571897 38 H 3.982403 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523949 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857123 3.404414 1.084604 42 H 3.346024 4.591588 7.107805 3.979067 5.090547 43 H 7.566527 8.278668 2.219612 8.921002 9.547902 44 H 5.482114 4.606831 7.994563 5.956899 5.141083 45 H 9.245347 9.484004 2.740934 10.617540 10.833428 46 H 7.273114 6.486974 2.665757 8.524223 7.850020 47 H 11.233641 11.093887 4.655401 12.600037 12.476175 48 H 9.695572 8.687906 4.628097 10.914055 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852717 0.000000 23 C 4.711844 8.834451 0.000000 24 C 7.857972 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229549 7.998869 0.000000 26 C 8.954582 3.030227 11.058679 1.403573 9.168615 27 C 7.979860 3.768086 9.669159 1.403586 7.765887 28 C 10.001103 4.411829 12.147706 2.425106 10.003229 29 C 9.135379 4.951215 10.891640 2.425923 8.729903 30 C 10.085468 5.212709 12.075197 2.799660 9.806390 31 C 11.320563 6.617611 13.334542 4.228264 10.891917 32 H 4.797417 4.233920 4.856195 5.688926 5.924339 33 H 3.247623 3.774727 6.101611 4.628448 3.889820 34 H 2.645932 4.495240 5.140694 5.978578 4.132534 35 H 6.304362 4.871094 5.720376 4.863590 6.451904 36 H 5.961834 5.803235 4.323591 6.375073 6.415176 37 H 6.875973 4.698009 5.949078 5.370850 7.496773 38 H 3.671565 5.579655 5.076560 5.535329 3.129966 39 H 4.555878 7.206180 3.375134 7.309500 4.105542 40 H 4.635707 8.529864 2.164046 9.964695 5.930748 41 H 5.521422 9.389658 2.146654 9.745889 5.205943 42 H 1.080771 6.920725 4.803120 8.245197 3.149571 43 H 7.583073 1.081193 9.807264 2.945891 8.443049 44 H 3.134987 8.478666 5.778029 8.577888 1.081206 45 H 9.134336 2.739034 11.322261 2.164496 9.572895 46 H 7.321305 4.028629 8.747732 2.148060 6.998050 47 H 10.884338 5.077076 13.148076 3.409862 10.945921 48 H 9.437169 5.892749 11.026527 3.411013 8.802651 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512410 8.386172 33 H 5.729735 4.906808 6.823027 6.145862 7.004510 34 H 7.021988 6.424204 8.241453 7.736913 8.559470 35 H 6.187002 4.660393 7.124839 5.840981 6.979131 36 H 7.660835 6.339978 8.715106 7.573939 8.679936 37 H 6.510583 5.574449 7.607185 6.818728 7.744312 38 H 6.873968 5.161490 7.720619 6.237212 7.446367 39 H 8.703652 6.880742 9.574874 7.945429 9.240757 40 H 11.149295 10.189571 12.374650 11.513554 12.544638 41 H 11.132856 9.363526 12.047621 10.425973 11.728987 42 H 9.277132 8.527604 10.405648 9.741121 10.619173 43 H 2.927947 4.311007 4.259809 5.312153 5.292816 44 H 9.750298 8.194534 10.476611 9.040007 10.153768 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319212 3.301866 0.000000 34 H 9.922314 2.578394 1.778530 0.000000 35 H 8.218449 3.061681 4.287980 4.726969 0.000000 36 H 9.954856 2.501472 4.742708 4.520644 1.775697 37 H 9.050268 2.484132 4.905700 4.855746 1.774315 38 H 8.611366 4.033208 2.565753 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621863 3.489763 40 H 13.894252 4.521066 6.126064 4.663048 6.454467 41 H 12.859133 5.806981 6.570256 6.160511 5.525858 42 H 11.902128 4.726158 3.641580 2.544433 6.711292 43 H 6.626894 5.172554 4.590389 5.260760 5.933800 44 H 11.144925 6.857481 4.779709 5.184143 7.047398 45 H 4.583157 6.842917 5.942491 7.045529 6.646688 46 H 4.597876 5.562339 4.407843 5.911582 3.817252 47 H 2.673530 8.957459 7.718450 9.087721 8.140897 48 H 2.673378 8.041148 6.631985 8.262834 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131078 4.670168 2.395804 0.000000 40 H 4.963702 6.182551 6.006875 4.954179 0.000000 41 H 4.503575 6.272912 4.732645 2.501316 4.303076 42 H 6.195763 7.015658 4.496990 5.225825 4.232009 43 H 6.849301 5.675194 6.556655 8.260937 9.374996 44 H 7.091285 8.242614 3.648781 4.462429 6.722086 45 H 7.969820 6.712240 7.409268 9.222952 11.206610 46 H 5.513226 4.975133 4.239871 5.852977 9.414994 47 H 9.700040 8.515746 8.756415 10.637367 13.289677 48 H 7.821451 7.238483 6.321583 7.909401 11.838715 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432555 7.585282 0.000000 44 H 5.411244 4.166686 9.274836 0.000000 45 H 11.589520 9.336338 2.281886 10.236934 0.000000 46 H 8.334109 7.931729 4.777183 7.398199 4.298749 47 H 13.104846 11.244293 4.716772 11.428452 2.459643 48 H 10.351434 10.132087 6.331951 8.992351 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055911085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513261670 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2523 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 609. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000998 -0.000001695 -0.000001499 2 9 0.000000616 -0.000001126 0.000000715 3 9 -0.000000837 0.000000850 0.000002568 4 8 -0.000000506 0.000000655 0.000000329 5 7 0.000000538 -0.000000833 0.000002447 6 7 0.000000387 0.000000078 -0.000001277 7 7 -0.000000270 0.000000049 0.000002837 8 7 0.000000582 -0.000000052 0.000003794 9 7 -0.000000792 0.000001213 -0.000003282 10 6 0.000000038 -0.000000172 0.000000765 11 6 0.000000025 0.000000108 -0.000000578 12 6 0.000000593 -0.000000439 0.000001254 13 6 -0.000000399 0.000000273 0.000000704 14 6 -0.000000360 0.000000322 -0.000001345 15 6 0.000000610 -0.000000755 -0.000000774 16 6 0.000000315 -0.000000439 0.000001717 17 6 -0.000000742 0.000001059 0.000001565 18 6 0.000000016 -0.000000912 -0.000001989 19 6 0.000000326 -0.000000168 0.000002093 20 6 -0.000000938 0.000001345 0.000001903 21 6 0.000000890 -0.000001170 0.000002782 22 6 0.000001279 -0.000001531 -0.000001821 23 6 -0.000000427 0.000000833 0.000001793 24 6 0.000000371 -0.000000270 -0.000001988 25 6 -0.000000852 0.000000435 0.000003673 26 6 0.000000797 -0.000000784 -0.000002692 27 6 -0.000000418 0.000000683 -0.000002163 28 6 0.000000124 -0.000000548 -0.000002670 29 6 -0.000000739 0.000000878 -0.000002079 30 6 -0.000000219 0.000000579 -0.000002902 31 6 -0.000000607 0.000000730 -0.000002948 32 1 0.000000557 -0.000000675 -0.000000581 33 1 0.000000519 -0.000000755 0.000000927 34 1 0.000000868 -0.000001396 0.000000971 35 1 -0.000000689 0.000001086 -0.000001285 36 1 -0.000000549 0.000000845 -0.000000850 37 1 -0.000000247 0.000000384 -0.000002009 38 1 -0.000000557 0.000000836 0.000001280 39 1 -0.000001097 0.000001556 0.000001350 40 1 0.000000366 -0.000000655 0.000001953 41 1 -0.000001453 0.000001975 0.000002152 42 1 0.000000962 -0.000001369 0.000002971 43 1 0.000001517 -0.000002045 -0.000002163 44 1 -0.000000496 0.000000717 0.000004076 45 1 0.000000998 -0.000001440 -0.000002962 46 1 -0.000000557 0.000000900 -0.000001360 47 1 0.000000586 -0.000000770 -0.000003433 48 1 -0.000001127 0.000001613 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004076 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000097 Search for a local minimum. Step number 245 out of a maximum of 270 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 245 DE= 7.28D-12 DEPred=-1.37D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.10962355D-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: 0.31846 0.68154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003080 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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-3.13626 0.00000 0.00000 -0.00000 0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96711 0.00000 0.00002 -0.00000 0.00002 -2.96709 D90 0.17656 0.00000 0.00002 -0.00000 0.00002 0.17658 D91 0.18918 0.00000 0.00002 -0.00000 0.00002 0.18920 D92 -2.95034 0.00000 0.00002 -0.00000 0.00002 -2.95032 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 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D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.390251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634614 2.626968 2 9 0 -3.562397 -1.014987 1.752425 3 9 0 -6.953967 -0.905607 -1.479312 4 8 0 -0.769887 0.274414 -1.204642 5 7 0 -2.137338 1.986085 0.763338 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854314 2.696414 -0.350228 8 7 0 -3.725086 3.486005 0.631368 9 7 0 8.612470 0.930588 -1.744880 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583193 0.304558 12 6 0 -1.380402 0.793584 1.067040 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889499 15 6 0 0.488937 -1.406942 0.914055 16 6 0 -3.934269 -0.801753 0.468436 17 6 0 -3.417887 -0.209611 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274557 -0.972007 0.160037 20 6 0 -4.752579 -0.369369 -2.133829 21 6 0 -3.259335 2.458868 1.324975 22 6 0 2.411235 -1.234816 2.402462 23 6 0 -5.660631 -0.748164 -1.155017 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835236 3.584357 -0.383865 26 6 0 5.139125 -0.645853 1.221779 27 6 0 3.981904 -0.108040 -0.832014 28 6 0 6.341861 -0.258898 0.652610 29 6 0 5.179292 0.280078 -1.412962 30 6 0 6.366927 0.207649 -0.670665 31 6 0 7.604541 0.605926 -1.262779 32 1 0 -1.531697 -2.009326 1.068488 33 1 0 -0.329673 1.063313 1.196388 34 1 0 -1.763205 0.383648 2.000260 35 1 0 -0.133375 -2.135627 -1.652289 36 1 0 -1.793944 -2.674867 -1.328520 37 1 0 -0.424958 -3.511923 -0.571094 38 1 0 -0.984558 1.224241 -1.279158 39 1 0 -2.686341 0.080426 -2.518310 40 1 0 -5.988808 -1.266201 0.920322 41 1 0 -5.089219 -0.205176 -3.151709 42 1 0 -3.685182 2.035973 2.223796 43 1 0 3.094479 -1.210524 3.240057 44 1 0 -2.900062 4.327744 -1.166284 45 1 0 5.136999 -1.019481 2.240737 46 1 0 3.056235 -0.054312 -1.394935 47 1 0 7.263713 -0.320165 1.221966 48 1 0 5.202744 0.640968 -2.436275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998374 3.466341 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819706 7 N 5.870443 4.594911 6.344749 2.787847 1.350815 8 N 7.094320 4.641354 5.845246 4.734813 2.188177 9 N 9.345411 12.815763 15.676609 9.420776 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952700 4.112572 6.391456 2.828922 4.996973 15 C 1.749286 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637174 19 C 6.553962 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883536 3.513151 5.730097 4.167512 1.340834 22 C 1.712618 6.012916 10.143152 5.040686 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078319 5.079523 6.601700 25 C 7.016886 5.123131 6.190616 3.986862 2.087489 26 C 4.703081 8.725499 12.393798 6.453746 7.751399 27 C 4.966721 8.026105 10.984006 4.781699 6.661504 28 C 6.077430 9.993778 13.481186 7.369584 8.772060 29 C 6.285473 9.386906 12.191235 5.952828 7.821753 30 C 6.759673 10.293575 13.391768 7.157073 8.805778 31 C 8.184272 11.679868 14.638366 8.381188 10.045605 32 H 2.797564 2.362249 6.091837 3.311034 4.052558 33 H 3.242721 3.883171 7.410619 2.565365 2.075257 34 H 3.292181 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932773 2.532554 5.180698 36 H 4.822496 3.921078 5.457000 3.124468 5.120378 37 H 3.893419 4.634324 7.088420 3.854440 5.911095 38 H 5.145711 4.566169 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331556 3.834339 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779751 3.089600 5.748987 4.832827 2.128672 43 H 2.449532 6.823876 11.105705 6.074020 6.612440 44 H 7.958824 6.123915 6.627223 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959605 8.008253 46 H 4.892906 7.391554 10.046689 3.844929 5.982856 47 H 6.781244 10.861345 14.483855 8.413125 9.690660 48 H 7.109330 9.854699 12.292001 6.109304 8.119339 6 7 8 9 10 6 N 0.000000 7 N 5.116438 0.000000 8 N 6.984057 2.255388 0.000000 9 N 7.602850 10.705921 12.821544 0.000000 10 C 3.190634 2.945205 4.382876 10.306588 0.000000 11 C 2.483552 4.439155 5.825466 10.024957 1.556565 12 C 3.570202 2.419505 3.596732 10.381867 1.549781 13 C 4.631070 3.311403 4.125342 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295948 12.857699 2.570216 17 C 5.440477 3.593331 4.419226 12.084299 2.544848 18 C 1.375787 5.981896 7.792350 6.859242 4.381873 19 C 6.831900 5.041404 4.743088 14.145603 3.860762 20 C 6.782831 4.580415 4.854479 13.433752 3.839953 21 C 6.063977 2.199277 1.324018 12.357160 3.507060 22 C 2.314894 6.420808 7.942125 7.768187 4.752869 23 C 7.360570 5.196235 4.986552 14.383586 4.326882 24 C 2.448881 6.707897 8.676395 5.391770 5.483910 25 C 6.430240 1.323550 1.353589 11.829828 4.039280 26 C 3.734634 7.908865 9.797708 4.832220 6.781079 27 C 2.827771 6.492959 8.628809 4.832619 5.528859 28 C 4.870018 8.770225 10.740958 3.509771 7.875784 29 C 4.211877 7.512636 9.682211 3.509991 6.822326 30 C 5.063325 8.595664 10.690726 2.592111 7.896364 31 C 6.457771 9.729996 11.842427 1.163507 9.212526 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414382 2.165401 34 H 4.020362 3.298785 3.917583 11.044449 2.202767 35 H 2.764023 5.292033 7.051115 9.268227 2.818814 36 H 4.039422 5.459979 6.747357 11.021167 2.763028 37 H 3.252520 6.374582 7.829927 10.138479 3.497047 38 H 3.751705 1.945939 4.034375 9.612808 1.929712 39 H 5.198542 3.498035 4.753676 11.357116 2.708862 40 H 7.576366 5.866061 5.271755 15.004216 4.724331 41 H 7.518579 5.170313 5.458695 13.820470 4.711520 42 H 6.401223 3.227051 2.154068 12.969367 3.907832 43 H 3.358744 7.255678 8.681538 7.738357 5.765999 44 H 7.142048 2.102564 2.149592 12.017231 4.873372 45 H 4.093716 8.330632 10.071048 5.636205 7.081815 46 H 2.451906 5.724631 7.913663 5.653692 4.736421 47 H 5.836861 9.731904 11.644288 3.490803 8.861387 48 H 4.845710 7.640583 9.859555 3.491151 7.146740 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560168 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074035 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525296 6.981924 5.317981 3.577937 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582858 4.722097 27 C 5.200117 5.759658 6.970130 5.365714 4.115425 28 C 7.343974 7.804667 9.381880 7.655479 5.970183 29 C 6.561703 7.031621 8.235468 6.632376 5.500953 30 C 7.521939 7.961410 9.361825 7.679713 6.298334 31 C 8.895120 9.283990 10.655552 8.982839 7.708571 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638169 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798235 7.183157 6.978521 45 H 6.339611 6.865951 8.569701 6.883043 4.849195 46 H 4.546127 5.144317 6.109912 4.615895 3.708378 47 H 8.285434 8.716947 10.374166 8.627445 6.868295 48 H 7.026933 7.458842 8.474965 6.967881 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091334 6.838647 4.145975 4.710841 22 C 6.647813 7.242812 1.373359 8.010552 8.523330 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231645 9.085137 25 C 4.601332 4.081841 7.278762 5.196785 4.729750 26 C 9.105949 9.076191 2.508231 10.472748 10.449036 27 C 8.052218 7.459984 2.478453 9.349475 8.834829 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368406 8.618608 3.758438 10.645422 9.979153 30 C 10.413025 9.855469 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988773 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718830 34 H 2.909498 4.161985 4.710927 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985233 5.339778 4.150928 3.836321 37 H 4.554219 4.615818 4.323929 5.523073 5.571901 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591607 7.107779 3.979090 5.090570 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482120 4.606841 7.994551 5.956905 5.141093 45 H 9.245342 9.484008 2.740933 10.617536 10.833430 46 H 7.273099 6.486969 2.665758 8.524212 7.850019 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695556 8.687901 4.628098 10.914044 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857935 2.536433 9.744887 0.000000 25 C 2.089669 7.649412 5.229558 7.998839 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979797 3.768085 9.669156 1.403586 7.765825 28 C 10.001065 4.411828 12.147704 2.425106 10.003200 29 C 9.135308 4.951213 10.891637 2.425923 8.729832 30 C 10.085410 5.212707 12.075195 2.799659 9.806336 31 C 11.320497 6.617609 13.334540 4.228263 10.891854 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247619 3.774730 6.101612 4.628414 3.889822 34 H 2.645932 4.495235 5.140691 5.978550 4.132535 35 H 6.304372 4.871089 5.720393 4.863596 6.451912 36 H 5.961849 5.803233 4.323604 6.375079 6.415182 37 H 6.875981 4.698004 5.949084 5.370869 7.496779 38 H 3.671569 5.579669 5.076559 5.535319 3.129969 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635721 8.529856 2.164046 9.964687 5.930754 41 H 5.521440 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920714 4.803145 8.245157 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478673 5.778037 8.577860 1.081206 45 H 9.134328 2.739035 11.322260 2.164496 9.572899 46 H 7.321230 4.028628 8.747728 2.148060 6.997972 47 H 10.884309 5.077076 13.148076 3.409861 10.945902 48 H 9.437083 5.892747 11.026523 3.411013 8.802560 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729716 4.906749 6.822999 6.145801 7.004463 34 H 7.021971 6.424159 8.241428 7.736865 8.559431 35 H 6.186998 4.660416 7.124841 5.841005 6.979144 36 H 7.660834 6.339996 8.715109 7.573960 8.679948 37 H 6.510589 5.574489 7.607198 6.818770 7.744341 38 H 6.873968 5.161459 7.720612 6.237179 7.446345 39 H 8.703658 6.880742 9.574879 7.945429 9.240760 40 H 11.149288 10.189560 12.374641 11.513543 12.544627 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277102 8.527542 10.405607 9.741051 10.619113 43 H 2.927947 4.311004 4.259808 5.312149 5.292813 44 H 9.750285 8.194472 10.476584 9.039935 10.153714 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301868 0.000000 34 H 9.922272 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287973 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489773 40 H 13.894241 4.521065 6.126064 4.663046 6.454482 41 H 12.859140 5.806977 6.570258 6.160509 5.525875 42 H 11.902061 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590396 5.260758 5.933793 44 H 11.144861 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842914 5.942491 7.045524 6.646674 46 H 4.597876 5.562343 4.407768 5.911528 3.817291 47 H 2.673530 8.957458 7.718431 9.087703 8.140893 48 H 2.673378 8.041152 6.631912 8.262778 6.066158 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503579 6.272916 4.732644 2.501317 4.303076 42 H 6.195785 7.015670 4.496995 5.225841 4.232032 43 H 6.849298 5.675187 6.556671 8.260946 9.374987 44 H 7.091290 8.242619 3.648784 4.462440 6.722091 45 H 7.969810 6.712229 7.409279 9.222959 11.206603 46 H 5.513253 4.975187 4.239824 5.852974 9.414983 47 H 9.700039 8.515752 8.756414 10.637373 13.289669 48 H 7.821479 7.238537 6.321537 7.909399 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585271 0.000000 44 H 5.411256 4.166686 9.274847 0.000000 45 H 11.589525 9.336324 2.281890 10.236941 0.000000 46 H 8.334113 7.931658 4.777179 7.398120 4.298749 47 H 13.104853 11.244258 4.716772 11.428435 2.459644 48 H 10.351440 10.132005 6.331947 8.992256 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057938355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515289535 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3666 242. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001174 -0.000001700 -0.000001329 2 9 0.000000807 -0.000001170 0.000001043 3 9 -0.000000646 0.000000892 0.000002581 4 8 -0.000000532 0.000000744 0.000000535 5 7 0.000000259 -0.000000463 0.000002280 6 7 0.000000177 -0.000000174 -0.000001339 7 7 -0.000000129 0.000000212 0.000002620 8 7 0.000000211 -0.000000460 0.000004026 9 7 -0.000000770 0.000001143 -0.000003268 10 6 -0.000000050 0.000000020 0.000000597 11 6 0.000000113 -0.000000203 -0.000000639 12 6 0.000000511 -0.000000694 0.000001175 13 6 -0.000000202 0.000000268 0.000001061 14 6 -0.000000375 0.000000544 -0.000001242 15 6 0.000000473 -0.000000585 -0.000001096 16 6 0.000000197 -0.000000323 0.000001187 17 6 -0.000000762 0.000001103 0.000001479 18 6 0.000000459 -0.000000688 -0.000001882 19 6 0.000000091 -0.000000151 0.000001786 20 6 -0.000000952 0.000001326 0.000001938 21 6 0.000000651 -0.000000953 0.000003075 22 6 0.000001105 -0.000001539 -0.000001814 23 6 -0.000000506 0.000000691 0.000002123 24 6 0.000000258 -0.000000301 -0.000002106 25 6 -0.000000124 0.000000203 0.000003523 26 6 0.000000542 -0.000000766 -0.000002696 27 6 -0.000000380 0.000000534 -0.000001838 28 6 0.000000300 -0.000000383 -0.000003018 29 6 -0.000000589 0.000000903 -0.000002100 30 6 -0.000000255 0.000000471 -0.000002755 31 6 -0.000000629 0.000000820 -0.000002974 32 1 0.000000512 -0.000000709 -0.000000562 33 1 0.000000534 -0.000000781 0.000000863 34 1 0.000000912 -0.000001306 0.000001053 35 1 -0.000000727 0.000001043 -0.000001272 36 1 -0.000000564 0.000000827 -0.000000872 37 1 -0.000000229 0.000000352 -0.000002031 38 1 -0.000000567 0.000000809 0.000001254 39 1 -0.000001132 0.000001585 0.000001295 40 1 0.000000437 -0.000000641 0.000001913 41 1 -0.000001416 0.000001981 0.000002179 42 1 0.000001000 -0.000001436 0.000002958 43 1 0.000001486 -0.000002070 -0.000002137 44 1 -0.000000548 0.000000740 0.000004092 45 1 0.000001025 -0.000001414 -0.000002934 46 1 -0.000000613 0.000000889 -0.000001386 47 1 0.000000565 -0.000000754 -0.000003435 48 1 -0.000001102 0.000001565 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 246 out of a maximum of 270 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 246 DE= -2.96D-11 DEPred=-3.39D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-9.61842196D-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: 0.75258 0.24742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 -0.00000 0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 -0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 -0.00000 0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 -0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 -0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 0.00000 1.92267 A13 1.90947 0.00000 -0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 -0.00000 0.00000 -0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 -0.00000 0.00000 1.88364 A21 1.91749 0.00000 -0.00000 0.00000 -0.00000 1.91749 A22 1.90181 -0.00000 -0.00000 0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A27 2.14242 0.00000 -0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 -0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 0.00000 -0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 0.00000 0.00000 -0.00000 0.00000 1.92278 A33 1.89850 0.00000 -0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 -0.00000 0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.024501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562399 -1.014993 1.752423 3 9 0 -6.953964 -0.905611 -1.479319 4 8 0 -0.769886 0.274421 -1.204638 5 7 0 -2.137344 1.986085 0.763344 6 7 0 1.555957 -1.068998 0.257763 7 7 0 -1.854319 2.696418 -0.350220 8 7 0 -3.725096 3.486001 0.631374 9 7 0 8.612475 0.930571 -1.744886 10 6 0 -1.497532 -0.216577 -0.102432 11 6 0 -0.873333 -1.583189 0.304558 12 6 0 -1.380407 0.793585 1.067045 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802352 -2.536706 -0.889501 15 6 0 0.488938 -1.406937 0.914055 16 6 0 -3.934269 -0.801756 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274556 -0.972012 0.160031 20 6 0 -4.752576 -0.369367 -2.133832 21 6 0 -3.259344 2.458864 1.324979 22 6 0 2.411235 -1.234808 2.402462 23 6 0 -5.660629 -0.748167 -1.155022 24 6 0 3.942454 -0.572230 0.492003 25 6 0 -2.835244 3.584358 -0.383857 26 6 0 5.139126 -0.645845 1.221781 27 6 0 3.981909 -0.108052 -0.832019 28 6 0 6.341863 -0.258893 0.652611 29 6 0 5.179297 0.280062 -1.412969 30 6 0 6.366931 0.207641 -0.670668 31 6 0 7.604545 0.605913 -1.262784 32 1 0 -1.531695 -2.009324 1.068487 33 1 0 -0.329678 1.063316 1.196395 34 1 0 -1.763210 0.383646 2.000264 35 1 0 -0.133373 -2.135618 -1.652291 36 1 0 -1.793942 -2.674863 -1.328521 37 1 0 -0.424953 -3.511917 -0.571098 38 1 0 -0.984559 1.224248 -1.279152 39 1 0 -2.686339 0.080434 -2.518309 40 1 0 -5.988808 -1.266210 0.920315 41 1 0 -5.089216 -0.205171 -3.151711 42 1 0 -3.685191 2.035966 2.223798 43 1 0 3.094480 -1.210515 3.240057 44 1 0 -2.900071 4.327747 -1.166275 45 1 0 5.136998 -1.019462 2.240743 46 1 0 3.056240 -0.054330 -1.394943 47 1 0 7.263713 -0.320154 1.221969 48 1 0 5.202750 0.640942 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546387 4.266722 6.301646 0.000000 5 N 4.998370 3.466342 6.049072 2.944942 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819711 7 N 5.870438 4.594911 6.344750 2.787847 1.350814 8 N 7.094316 4.641354 5.845243 4.734812 2.188177 9 N 9.345412 12.815769 15.676610 9.420780 11.088911 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593841 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112570 6.391454 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883532 3.513151 5.730095 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040683 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622828 11.078320 5.079524 6.601708 25 C 7.016881 5.123131 6.190615 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453745 7.751402 27 C 4.966721 8.026111 10.984007 4.781703 6.661520 28 C 6.077430 9.993782 13.481186 7.369584 8.772066 29 C 6.285473 9.386912 12.191237 5.952833 7.821771 30 C 6.759673 10.293580 13.391769 7.157076 8.805791 31 C 8.184272 11.679873 14.638366 8.381191 10.045620 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242715 3.883171 7.410619 2.565365 2.075257 34 H 3.292178 2.292313 6.380721 3.357084 2.058581 35 H 4.400367 4.960453 6.932770 2.532555 5.180698 36 H 4.822497 3.921075 5.456998 3.124471 5.120378 37 H 3.893423 4.634322 7.088419 3.854440 5.911095 38 H 5.145706 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331556 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089599 5.748984 4.832827 2.128672 43 H 2.449532 6.823879 11.105706 6.074016 6.612439 44 H 7.958819 6.123915 6.627222 4.579148 3.128667 45 H 4.435731 8.713092 12.650817 6.959602 8.008250 46 H 4.892907 7.391560 10.046690 3.844937 5.982877 47 H 6.781244 10.861348 14.483855 8.413124 9.690663 48 H 7.109330 9.854706 12.292002 6.109311 8.119361 6 7 8 9 10 6 N 0.000000 7 N 5.116442 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705937 12.821563 0.000000 10 C 3.190636 2.945205 4.382875 10.306592 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381878 1.549781 13 C 4.631071 3.311403 4.125341 11.732350 1.531776 14 C 3.005328 5.364983 6.865020 10.069392 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295947 12.857703 2.570216 17 C 5.440478 3.593330 4.419223 12.084300 2.544848 18 C 1.375787 5.981899 7.792354 6.859242 4.381874 19 C 6.831901 5.041404 4.743087 14.145606 3.860762 20 C 6.782831 4.580415 4.854476 13.433752 3.839953 21 C 6.063982 2.199277 1.324018 12.357177 3.507059 22 C 2.314894 6.420806 7.942126 7.768188 4.752869 23 C 7.360571 5.196235 4.986549 14.383587 4.326882 24 C 2.448881 6.707904 8.676404 5.391770 5.483912 25 C 6.430245 1.323550 1.353589 11.829846 4.039279 26 C 3.734634 7.908867 9.797712 4.832220 6.781080 27 C 2.827770 6.492976 8.628827 4.832619 5.528865 28 C 4.870018 8.770230 10.740966 3.509771 7.875786 29 C 4.211877 7.512654 9.682231 3.509991 6.822332 30 C 5.063325 8.595676 10.690742 2.592111 7.896368 31 C 6.457771 9.730010 11.842445 1.163507 9.212531 32 H 3.327925 4.925528 5.933016 10.929878 2.141533 33 H 2.997234 2.717272 4.209218 9.414396 2.165401 34 H 4.020367 3.298785 3.917583 11.044460 2.202767 35 H 2.764022 5.292033 7.051113 9.268222 2.818814 36 H 4.039420 5.459980 6.747355 11.021162 2.763028 37 H 3.252516 6.374582 7.829926 10.138470 3.497047 38 H 3.751707 1.945940 4.034374 9.612815 1.929712 39 H 5.198542 3.498034 4.753673 11.357117 2.708862 40 H 7.576367 5.866061 5.271754 15.004220 4.724331 41 H 7.518579 5.170312 5.458691 13.820470 4.711520 42 H 6.401229 3.227051 2.154068 12.969385 3.907832 43 H 3.358744 7.255675 8.681538 7.738358 5.765997 44 H 7.142053 2.102564 2.149592 12.017250 4.873371 45 H 4.093717 8.330628 10.071046 5.636205 7.081814 46 H 2.451905 5.724653 7.913686 5.653692 4.736428 47 H 5.836861 9.731906 11.644292 3.490803 8.861388 48 H 4.845709 7.640608 9.859581 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828857 20 C 4.740003 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401643 5.991365 5.400268 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074035 5.063090 2.795242 5.183843 6.521674 24 C 4.924325 5.525303 6.981925 5.317979 3.577937 25 C 5.570149 3.465557 4.006142 6.469602 6.135780 26 C 6.153826 6.678339 8.287732 6.582858 4.722098 27 C 5.200116 5.759672 6.970134 5.365707 4.115425 28 C 7.343974 7.804673 9.381881 7.655478 5.970183 29 C 6.561702 7.031635 8.235472 6.632369 5.500952 30 C 7.521939 7.961420 9.361828 7.679709 6.298334 31 C 8.895119 9.284001 10.655555 8.982834 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090986 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710862 6.238006 5.567079 43 H 4.949706 5.363116 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978521 45 H 6.339612 6.865950 8.569701 6.883046 4.849196 46 H 4.546126 5.144335 6.109917 4.615885 3.708377 47 H 8.285434 8.716950 10.374167 8.627445 6.868296 48 H 7.026932 7.458859 8.474969 6.967872 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751354 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091332 6.838653 4.145973 4.710839 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467749 9.231647 9.085137 25 C 4.601331 4.081839 7.278765 5.196784 4.729748 26 C 9.105951 9.076191 2.508231 10.472749 10.449035 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056604 3.777494 11.648707 11.439539 29 C 9.368410 8.618610 3.758438 10.645425 9.979154 30 C 10.413028 9.855470 4.267171 11.730553 11.230192 31 C 11.752569 11.064295 5.695749 13.053180 12.426115 32 H 2.755113 3.855744 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610853 5.446873 5.718830 34 H 2.909498 4.161985 4.710932 4.189728 5.156945 35 H 4.552304 3.809454 4.074758 5.574070 4.968759 36 H 3.364310 2.985233 5.339777 4.150924 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149297 40 H 2.154308 3.869913 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346044 4.591605 7.107785 3.979088 5.090567 43 H 7.566525 8.278672 2.219612 8.920998 9.547905 44 H 5.482119 4.606839 7.994554 5.956905 5.141091 45 H 9.245343 9.484007 2.740934 10.617536 10.833430 46 H 7.273104 6.486972 2.665757 8.524216 7.850020 47 H 11.233635 11.093890 4.655401 12.600033 12.476178 48 H 9.695561 8.687903 4.628097 10.914048 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711860 8.834450 0.000000 24 C 7.857943 2.536433 9.744888 0.000000 25 C 2.089669 7.649411 5.229557 7.998847 0.000000 26 C 8.954561 3.030227 11.058678 1.403573 9.168602 27 C 7.979814 3.768085 9.669158 1.403586 7.765843 28 C 10.001073 4.411828 12.147705 2.425106 10.003207 29 C 9.135327 4.951213 10.891639 2.425923 8.729852 30 C 10.085424 5.212707 12.075196 2.799659 9.806350 31 C 11.320514 6.617609 13.334541 4.228263 10.891871 32 H 4.797423 4.233919 4.856193 5.688926 5.924342 33 H 3.247619 3.774729 6.101612 4.628422 3.889822 34 H 2.645932 4.495237 5.140691 5.978558 4.132535 35 H 6.304371 4.871090 5.720389 4.863594 6.451912 36 H 5.961847 5.803233 4.323602 6.375077 6.415181 37 H 6.875980 4.698005 5.949083 5.370864 7.496778 38 H 3.671569 5.579666 5.076559 5.535322 3.129969 39 H 4.555889 7.206186 3.375134 7.309503 4.105551 40 H 4.635721 8.529858 2.164046 9.964689 5.930754 41 H 5.521438 9.389663 2.146654 9.745894 5.205952 42 H 1.080770 6.920716 4.803142 8.245167 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778036 8.577867 1.081206 45 H 9.134327 2.739034 11.322260 2.164496 9.572896 46 H 7.321252 4.028629 8.747730 2.148060 6.997995 47 H 10.884314 5.077075 13.148076 3.409861 10.945905 48 H 9.437107 5.892748 11.026526 3.411013 8.802586 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729720 4.906765 6.823005 6.145818 7.004476 34 H 7.021975 6.424171 8.241434 7.736879 8.559442 35 H 6.186999 4.660410 7.124840 5.840998 6.979140 36 H 7.660834 6.339991 8.715108 7.573954 8.679944 37 H 6.510588 5.574478 7.607195 6.818759 7.744334 38 H 6.873968 5.161468 7.720614 6.237189 7.446351 39 H 8.703657 6.880743 9.574879 7.945430 9.240760 40 H 11.149289 10.189563 12.374643 11.513546 12.544630 41 H 11.132861 9.363530 12.047627 10.425979 11.728993 42 H 9.277107 8.527558 10.405615 9.741069 10.619127 43 H 2.927946 4.311005 4.259808 5.312150 5.292814 44 H 9.750287 8.194490 10.476590 9.039955 10.153729 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319175 3.301867 0.000000 34 H 9.922284 2.578394 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726967 0.000000 36 H 9.954866 2.501473 4.742705 4.520645 1.775697 37 H 9.050292 2.484130 4.905697 4.855743 1.774315 38 H 8.611348 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621861 3.489772 40 H 13.894244 4.521065 6.126064 4.663046 6.454478 41 H 12.859139 5.806978 6.570258 6.160509 5.525872 42 H 11.902078 4.726168 3.641576 2.544433 6.711303 43 H 6.626890 5.172553 4.590394 5.260759 5.933795 44 H 11.144878 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842914 5.942489 7.045524 6.646678 46 H 4.597876 5.562342 4.407790 5.911544 3.817279 47 H 2.673530 8.957458 7.718435 9.087707 8.140895 48 H 2.673378 8.041151 6.631933 8.262794 6.066148 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963716 6.182556 6.006875 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303077 42 H 6.195782 7.015668 4.496995 5.225839 4.232031 43 H 6.849298 5.675188 6.556667 8.260944 9.374989 44 H 7.091290 8.242619 3.648784 4.462437 6.722091 45 H 7.969813 6.712233 7.409275 9.222957 11.206604 46 H 5.513245 4.975171 4.239839 5.852976 9.414987 47 H 9.700039 8.515751 8.756414 10.637372 13.289670 48 H 7.821471 7.238522 6.321551 7.909401 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411253 4.166686 9.274844 0.000000 45 H 11.589524 9.336324 2.281887 10.236937 0.000000 46 H 8.334113 7.931679 4.777181 7.398143 4.298749 47 H 13.104852 11.244264 4.716771 11.428438 2.459644 48 H 10.351440 10.132028 6.331948 8.992284 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056272575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513623723 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1353 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2250 2165. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 -0.000001751 -0.000001211 2 9 0.000000812 -0.000001173 0.000001094 3 9 -0.000000661 0.000000895 0.000002584 4 8 -0.000000568 0.000000764 0.000000535 5 7 0.000000173 -0.000000339 0.000002182 6 7 0.000000284 -0.000000146 -0.000001171 7 7 -0.000000229 0.000000101 0.000002749 8 7 0.000000053 -0.000000361 0.000004154 9 7 -0.000000723 0.000001181 -0.000003288 10 6 -0.000000066 0.000000021 0.000000616 11 6 0.000000035 -0.000000182 -0.000000645 12 6 0.000000476 -0.000000615 0.000001183 13 6 -0.000000227 0.000000259 0.000000996 14 6 -0.000000366 0.000000541 -0.000001258 15 6 0.000000628 -0.000000555 -0.000001228 16 6 0.000000223 -0.000000290 0.000001077 17 6 -0.000000713 0.000001082 0.000001572 18 6 0.000000288 -0.000000676 -0.000002178 19 6 0.000000090 -0.000000151 0.000001822 20 6 -0.000000925 0.000001327 0.000001933 21 6 0.000000858 -0.000001160 0.000003117 22 6 0.000001193 -0.000001532 -0.000001819 23 6 -0.000000511 0.000000695 0.000002111 24 6 0.000000288 -0.000000301 -0.000002073 25 6 0.000000080 0.000000167 0.000003356 26 6 0.000000474 -0.000000785 -0.000002740 27 6 -0.000000385 0.000000526 -0.000001769 28 6 0.000000313 -0.000000381 -0.000003059 29 6 -0.000000558 0.000000916 -0.000002057 30 6 -0.000000182 0.000000513 -0.000002815 31 6 -0.000000810 0.000000744 -0.000002885 32 1 0.000000517 -0.000000718 -0.000000550 33 1 0.000000526 -0.000000800 0.000000868 34 1 0.000000928 -0.000001312 0.000001043 35 1 -0.000000730 0.000001038 -0.000001259 36 1 -0.000000555 0.000000830 -0.000000866 37 1 -0.000000230 0.000000350 -0.000002026 38 1 -0.000000549 0.000000773 0.000001255 39 1 -0.000001146 0.000001572 0.000001300 40 1 0.000000430 -0.000000634 0.000001914 41 1 -0.000001424 0.000001975 0.000002172 42 1 0.000000989 -0.000001395 0.000002939 43 1 0.000001503 -0.000002073 -0.000002098 44 1 -0.000000576 0.000000779 0.000004071 45 1 0.000001037 -0.000001436 -0.000002938 46 1 -0.000000593 0.000000903 -0.000001373 47 1 0.000000570 -0.000000770 -0.000003437 48 1 -0.000001106 0.000001585 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004154 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000047 Search for a local minimum. Step number 247 out of a maximum of 270 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 247 DE= 1.46D-11 DEPred=-3.02D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.11556693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.783573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634640 2.626964 2 9 0 -3.562393 -1.014972 1.752433 3 9 0 -6.953977 -0.905598 -1.479288 4 8 0 -0.769890 0.274392 -1.204660 5 7 0 -2.137321 1.986085 0.763318 6 7 0 1.555950 -1.069003 0.257762 7 7 0 -1.854302 2.696404 -0.350256 8 7 0 -3.725052 3.486024 0.631359 9 7 0 8.612457 0.930634 -1.744859 10 6 0 -1.497531 -0.216590 -0.102444 11 6 0 -0.873339 -1.583202 0.304556 12 6 0 -1.380391 0.793582 1.067023 13 6 0 -2.971694 -0.418619 -0.466269 14 6 0 -0.802361 -2.536728 -0.889495 15 6 0 0.488933 -1.406953 0.914053 16 6 0 -3.934269 -0.801746 0.468444 17 6 0 -3.417894 -0.209626 -1.772298 18 6 0 2.655406 -0.964881 1.078216 19 6 0 -5.274560 -0.971995 0.160052 20 6 0 -4.752589 -0.369379 -2.133821 21 6 0 -3.259305 2.458886 1.324965 22 6 0 2.411233 -1.234838 2.402459 23 6 0 -5.660639 -0.748161 -1.155002 24 6 0 3.942446 -0.572230 0.492007 25 6 0 -2.835215 3.584358 -0.383887 26 6 0 5.139123 -0.645879 1.221773 27 6 0 3.981893 -0.108002 -0.831999 28 6 0 6.341857 -0.258912 0.652610 29 6 0 5.179280 0.280127 -1.412942 30 6 0 6.366918 0.207672 -0.670652 31 6 0 7.604530 0.605961 -1.262761 32 1 0 -1.531702 -2.009329 1.068489 33 1 0 -0.329659 1.063305 1.196366 34 1 0 -1.763192 0.383653 2.000247 35 1 0 -0.133377 -2.135651 -1.652286 36 1 0 -1.793950 -2.674881 -1.328518 37 1 0 -0.424970 -3.511940 -0.571083 38 1 0 -0.984557 1.224220 -1.279181 39 1 0 -2.686350 0.080400 -2.518315 40 1 0 -5.988809 -1.266179 0.920343 41 1 0 -5.089233 -0.205193 -3.151701 42 1 0 -3.685145 2.036003 2.223795 43 1 0 3.094479 -1.210550 3.240053 44 1 0 -2.900041 4.327740 -1.166311 45 1 0 5.136999 -1.019538 2.240720 46 1 0 3.056221 -0.054255 -1.394914 47 1 0 7.263711 -0.320200 1.221959 48 1 0 5.202728 0.641045 -2.436245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546404 4.266724 6.301645 0.000000 5 N 4.998388 3.466342 6.049074 2.944944 0.000000 6 N 2.562184 5.332391 8.686939 3.058255 4.819689 7 N 5.870460 4.594909 6.344747 2.787847 1.350814 8 N 7.094331 4.641361 5.845266 4.734820 2.188177 9 N 9.345410 12.815748 15.676611 9.420770 11.088852 10 C 3.816034 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106485 6.373022 2.395640 3.814174 12 C 3.593858 2.915783 6.358914 2.408903 1.444730 13 C 4.998082 2.372173 4.137866 2.423515 2.826776 14 C 3.952692 4.112579 6.391465 2.828919 4.996974 15 C 1.749285 4.155692 7.834306 2.983371 4.293325 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232854 3.618451 3.615815 2.751074 3.590315 18 C 2.536819 6.254447 9.944073 4.298834 5.637162 19 C 6.553960 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558646 21 C 5.883545 3.513158 5.730113 4.167517 1.340834 22 C 1.712618 6.012910 10.143151 5.040697 5.809515 23 C 7.505219 3.595414 1.342636 4.996749 4.854876 24 C 3.975863 7.622815 11.078320 5.079523 6.601678 25 C 7.016902 5.123133 6.190623 3.986867 2.087489 26 C 4.703080 8.725492 12.393799 6.453751 7.751390 27 C 4.966721 8.026091 10.984007 4.781689 6.661458 28 C 6.077429 9.993769 13.481187 7.369587 8.772043 29 C 6.285472 9.386891 12.191237 5.952818 7.821704 30 C 6.759672 10.293562 13.391770 7.157070 8.805743 31 C 8.184270 11.679854 14.638368 8.381182 10.045566 32 H 2.797561 2.362251 6.091835 3.311034 4.052559 33 H 3.242739 3.883171 7.410620 2.565368 2.075258 34 H 3.292190 2.292311 6.380719 3.357084 2.058581 35 H 4.400357 4.960462 6.932788 2.532554 5.180699 36 H 4.822490 3.921090 5.457011 3.124461 5.120380 37 H 3.893406 4.634328 7.088426 3.854439 5.911095 38 H 5.145726 4.566170 6.341147 0.976631 2.465990 39 H 6.426541 4.495174 4.501601 2.331554 3.834343 40 H 6.972094 2.577397 2.611474 5.841756 5.043396 41 H 8.346444 5.199761 2.600923 4.762111 5.370555 42 H 5.779757 3.089612 5.749009 4.832834 2.128672 43 H 2.449534 6.823871 11.105703 6.074033 6.612445 44 H 7.958841 6.123917 6.627230 4.579153 3.128668 45 H 4.435730 8.713086 12.650816 6.959615 8.008259 46 H 4.892906 7.391538 10.046690 3.844910 5.982795 47 H 6.781243 10.861338 14.483856 8.413131 9.690651 48 H 7.109329 9.854682 12.292003 6.109288 8.119276 6 7 8 9 10 6 N 0.000000 7 N 5.116424 0.000000 8 N 6.984041 2.255387 0.000000 9 N 7.602850 10.705881 12.821488 0.000000 10 C 3.190628 2.945204 4.382883 10.306576 0.000000 11 C 2.483552 4.439154 5.825471 10.024958 1.556565 12 C 3.570185 2.419505 3.596732 10.381833 1.549781 13 C 4.631067 3.311402 4.125357 11.732341 1.531777 14 C 3.005336 5.364982 6.865032 10.069411 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500757 4.151335 4.295961 12.857690 2.570217 17 C 5.440478 3.593331 4.419246 12.084299 2.544848 18 C 1.375786 5.981890 7.792334 6.859241 4.381870 19 C 6.831897 5.041401 4.743104 14.145597 3.860762 20 C 6.782832 4.580414 4.854501 13.433755 3.839953 21 C 6.063959 2.199276 1.324018 12.357107 3.507066 22 C 2.314894 6.420817 7.942123 7.768185 4.752873 23 C 7.360570 5.196233 4.986572 14.383586 4.326882 24 C 2.448881 6.707880 8.676368 5.391769 5.483904 25 C 6.430226 1.323550 1.353589 11.829779 4.039284 26 C 3.734632 7.908863 9.797693 4.832220 6.781078 27 C 2.827773 6.492915 8.628757 4.832618 5.528846 28 C 4.870017 8.770214 10.740934 3.509772 7.875780 29 C 4.211879 7.512587 9.682152 3.509990 6.822312 30 C 5.063326 8.595632 10.690682 2.592111 7.896355 31 C 6.457771 9.729959 11.842376 1.163507 9.212515 32 H 3.327925 4.925528 5.933023 10.929880 2.141533 33 H 2.997205 2.717276 4.209215 9.414343 2.165402 34 H 4.020344 3.298785 3.917583 11.044415 2.202765 35 H 2.764027 5.292033 7.051127 9.268240 2.818816 36 H 4.039426 5.459976 6.747371 11.021179 2.763027 37 H 3.252533 6.374581 7.829936 10.138505 3.497047 38 H 3.751699 1.945940 4.034381 9.612789 1.929712 39 H 5.198542 3.498036 4.753695 11.357120 2.708861 40 H 7.576363 5.866057 5.271768 15.004208 4.724331 41 H 7.518582 5.170313 5.458719 13.820478 4.711520 42 H 6.401205 3.227051 2.154067 12.969313 3.907840 43 H 3.358744 7.255690 8.681538 7.738352 5.766004 44 H 7.142036 2.102564 2.149592 12.017182 4.873375 45 H 4.093713 8.330646 10.071051 5.636206 7.081817 46 H 2.451911 5.724568 7.913597 5.653691 4.736401 47 H 5.836859 9.731903 11.644272 3.490803 8.861385 48 H 4.845712 7.640518 9.859480 3.491150 7.146722 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061293 0.000000 15 C 1.502776 2.891388 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829232 4.486599 17 C 3.560168 3.635875 1.395881 3.610507 4.890130 18 C 3.665093 4.402269 5.860724 4.277703 2.217201 19 C 4.445807 4.370859 2.449836 4.852886 5.828856 20 C 4.740003 4.792662 2.440234 4.674404 6.151395 21 C 4.803389 2.523903 3.401657 5.991375 5.400263 22 C 3.912923 4.502697 6.154000 4.781116 2.437255 23 C 5.074036 5.063091 2.795241 5.183853 6.521674 24 C 4.924326 5.525276 6.981921 5.317988 3.577937 25 C 5.570152 3.465557 4.006150 6.469609 6.135780 26 C 6.153824 6.678327 8.287730 6.582856 4.722095 27 C 5.200120 5.759620 6.970123 5.365734 4.115427 28 C 7.343973 7.804652 9.381878 7.655481 5.970182 29 C 6.561706 7.031582 8.235460 6.632397 5.500954 30 C 7.521940 7.961382 9.361820 7.679725 6.298334 31 C 8.895120 9.283959 10.655546 8.982852 7.708570 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187422 2.617627 34 H 2.745128 1.088800 2.861436 4.219293 3.075411 35 H 2.163787 4.186895 3.522908 1.090987 2.739410 36 H 2.169382 4.235550 2.687243 1.093196 3.442140 37 H 2.165134 4.704650 4.008169 1.093090 2.733463 38 H 3.225246 2.418018 2.703416 3.785470 3.728877 39 H 3.744754 3.881857 2.131041 3.612732 4.906710 40 H 5.162145 5.049916 3.426957 5.638179 6.479275 41 H 5.623023 5.705322 3.426524 5.378746 7.006463 42 H 4.968740 2.862451 3.710879 6.238020 5.567073 43 H 4.949706 5.363120 7.152792 5.830718 3.498245 44 H 6.419518 4.448303 4.798241 7.183162 6.978522 45 H 6.339606 6.865955 8.569702 6.883031 4.849191 46 H 4.546132 5.144268 6.109902 4.615926 3.708381 47 H 8.285432 8.716938 10.374166 8.627442 6.868293 48 H 7.026937 7.458794 8.474955 6.967910 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619838 6.751356 0.000000 19 C 1.385810 2.786106 7.982946 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438157 4.091349 6.838630 4.145988 4.710858 22 C 6.647810 7.242815 1.373360 8.010548 8.523333 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880094 7.709291 1.467750 9.231641 9.085139 25 C 4.601336 4.081851 7.278752 5.196790 4.729760 26 C 9.105945 9.076195 2.508230 10.472745 10.449039 27 C 8.052209 7.459983 2.478453 9.349469 8.834831 28 C 10.292102 10.056607 3.777494 11.648701 11.439543 29 C 9.368396 8.618608 3.758438 10.645416 9.979156 30 C 10.413017 9.855471 4.267170 11.730545 11.230195 31 C 11.752557 11.064295 5.695748 13.053171 12.426118 32 H 2.755111 3.855738 4.315419 3.988772 4.828906 33 H 4.123287 4.468838 3.610833 5.446873 5.718832 34 H 2.909496 4.161984 4.710912 4.189725 5.156944 35 H 4.552316 3.809466 4.074758 5.574085 4.968774 36 H 3.364324 2.985234 5.339779 4.150940 3.836326 37 H 4.554223 4.615819 4.323935 5.523079 5.571905 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523956 3.870403 2.149298 40 H 2.154308 3.869912 8.650905 1.083854 3.414734 41 H 3.846462 2.167060 8.857130 3.404415 1.084604 42 H 3.346063 4.591626 7.107760 3.979111 5.090591 43 H 7.566521 8.278678 2.219612 8.920993 9.547909 44 H 5.482123 4.606851 7.994544 5.956909 5.141103 45 H 9.245340 9.484011 2.740932 10.617533 10.833433 46 H 7.273088 6.486966 2.665758 8.524205 7.850019 47 H 11.233630 11.093894 4.655401 12.600029 12.476183 48 H 9.695544 8.687899 4.628097 10.914037 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852706 0.000000 23 C 4.711877 8.834449 0.000000 24 C 7.857907 2.536433 9.744887 0.000000 25 C 2.089669 7.649417 5.229566 7.998819 0.000000 26 C 8.954540 3.030227 11.058678 1.403573 9.168594 27 C 7.979747 3.768083 9.669155 1.403586 7.765777 28 C 10.001040 4.411826 12.147705 2.425105 10.003185 29 C 9.135252 4.951211 10.891636 2.425922 8.729778 30 C 10.085366 5.212705 12.075195 2.799658 9.806298 31 C 11.320448 6.617606 13.334540 4.228262 10.891810 32 H 4.797429 4.233917 4.856189 5.688926 5.924346 33 H 3.247615 3.774733 6.101613 4.628389 3.889822 34 H 2.645931 4.495232 5.140689 5.978529 4.132535 35 H 6.304381 4.871084 5.720406 4.863600 6.451920 36 H 5.961862 5.803230 4.323614 6.375084 6.415188 37 H 6.875988 4.697999 5.949089 5.370882 7.496783 38 H 3.671574 5.579680 5.076558 5.535314 3.129974 39 H 4.555906 7.206193 3.375134 7.309508 4.105565 40 H 4.635733 8.529851 2.164046 9.964681 5.930757 41 H 5.521458 9.389668 2.146654 9.745899 5.205967 42 H 1.080770 6.920704 4.803166 8.245127 3.149570 43 H 7.583066 1.081193 9.807262 2.945888 8.443065 44 H 3.134988 8.478681 5.778044 8.577841 1.081206 45 H 9.134328 2.739035 11.322259 2.164496 9.572910 46 H 7.321167 4.028626 8.747726 2.148060 6.997907 47 H 10.884291 5.077075 13.148077 3.409861 10.945895 48 H 9.437014 5.892745 11.026523 3.411012 8.802487 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810462 6.134055 8.076500 7.512416 8.386174 33 H 5.729706 4.906701 6.822981 6.145752 7.004428 34 H 7.021959 6.424122 8.241410 7.736827 8.559402 35 H 6.186993 4.660438 7.124840 5.841027 6.979155 36 H 7.660831 6.340013 8.715110 7.573978 8.679958 37 H 6.510589 5.574524 7.607205 6.818806 7.744364 38 H 6.873972 5.161436 7.720612 6.237154 7.446332 39 H 8.703664 6.880743 9.574885 7.945431 9.240764 40 H 11.149282 10.189553 12.374636 11.513535 12.544620 41 H 11.132868 9.363536 12.047635 10.425986 11.729001 42 H 9.277082 8.527492 10.405578 9.740995 10.619068 43 H 2.927947 4.311000 4.259805 5.312144 5.292809 44 H 9.750282 8.194425 10.476571 9.039880 10.153678 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319124 3.301869 0.000000 34 H 9.922241 2.578395 1.778530 0.000000 35 H 8.218477 3.061680 4.287968 4.726964 0.000000 36 H 9.954882 2.501475 4.742702 4.520647 1.775697 37 H 9.050325 2.484128 4.905693 4.855741 1.774315 38 H 8.611325 4.033207 2.565759 3.473827 3.486037 39 H 10.380503 4.308752 4.507655 4.621860 3.489780 40 H 13.894233 4.521064 6.126064 4.663044 6.454494 41 H 12.859148 5.806973 6.570260 6.160508 5.525887 42 H 11.902011 4.726178 3.641571 2.544433 6.711316 43 H 6.626885 5.172552 4.590403 5.260758 5.933788 44 H 11.144818 6.857487 4.779712 5.184144 7.047413 45 H 4.583158 6.842908 5.942496 7.045524 6.646658 46 H 4.597875 5.562348 4.407705 5.911483 3.817327 47 H 2.673531 8.957456 7.718421 9.087691 8.140888 48 H 2.673378 8.041156 6.631853 8.262733 6.066189 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982530 4.821384 0.000000 39 H 3.131066 4.670167 2.395804 0.000000 40 H 4.963734 6.182564 6.006874 4.954178 0.000000 41 H 4.503582 6.272919 4.732644 2.501318 4.303077 42 H 6.195803 7.015679 4.497000 5.225857 4.232051 43 H 6.849295 5.675180 6.556685 8.260953 9.374981 44 H 7.091294 8.242624 3.648789 4.462452 6.722094 45 H 7.969798 6.712213 7.409292 9.222965 11.206598 46 H 5.513280 4.975236 4.239786 5.852972 9.414975 47 H 9.700036 8.515752 8.756419 10.637380 13.289663 48 H 7.821504 7.238584 6.321501 7.909400 11.838694 41 42 43 44 45 41 H 0.000000 42 H 5.990858 0.000000 43 H 10.432565 7.585262 0.000000 44 H 5.411267 4.166685 9.274857 0.000000 45 H 11.589530 9.336319 2.281894 10.236956 0.000000 46 H 8.334118 7.931599 4.777175 7.398054 4.298749 47 H 13.104861 11.244236 4.716770 11.428432 2.459645 48 H 10.351447 10.131938 6.331941 8.992181 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628217 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058139070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515490788 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3052 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3343 2804. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001536 -0.000001615 -0.000001505 2 9 0.000000913 -0.000001141 0.000000946 3 9 -0.000000560 0.000000923 0.000002577 4 8 -0.000000515 0.000000853 0.000000697 5 7 0.000000523 -0.000000591 0.000002151 6 7 -0.000000236 -0.000000376 -0.000001560 7 7 -0.000000099 0.000000354 0.000002370 8 7 0.000000285 -0.000000663 0.000003691 9 7 -0.000000767 0.000001105 -0.000003238 10 6 -0.000000052 0.000000195 0.000000401 11 6 0.000000358 -0.000000405 -0.000000503 12 6 0.000000371 -0.000000938 0.000001063 13 6 -0.000000076 0.000000270 0.000001511 14 6 -0.000000390 0.000000696 -0.000001151 15 6 0.000000040 -0.000000557 -0.000001228 16 6 0.000000248 -0.000000325 0.000001340 17 6 -0.000000898 0.000001150 0.000001205 18 6 0.000001001 -0.000000588 -0.000001124 19 6 -0.000000025 -0.000000136 0.000001619 20 6 -0.000000964 0.000001323 0.000001896 21 6 0.000000218 -0.000000382 0.000003155 22 6 0.000000957 -0.000001550 -0.000001896 23 6 -0.000000581 0.000000611 0.000002220 24 6 0.000000073 -0.000000356 -0.000002213 25 6 -0.000000072 0.000000141 0.000003858 26 6 0.000000628 -0.000000741 -0.000002636 27 6 -0.000000292 0.000000498 -0.000001776 28 6 0.000000410 -0.000000295 -0.000003211 29 6 -0.000000562 0.000000954 -0.000002204 30 6 -0.000000339 0.000000330 -0.000002505 31 6 -0.000000481 0.000000938 -0.000003092 32 1 0.000000444 -0.000000714 -0.000000583 33 1 0.000000586 -0.000000796 0.000000794 34 1 0.000000923 -0.000001251 0.000001157 35 1 -0.000000731 0.000001023 -0.000001308 36 1 -0.000000624 0.000000808 -0.000000920 37 1 -0.000000211 0.000000317 -0.000002045 38 1 -0.000000606 0.000000770 0.000001252 39 1 -0.000001118 0.000001621 0.000001222 40 1 0.000000461 -0.000000630 0.000001894 41 1 -0.000001368 0.000001975 0.000002247 42 1 0.000001000 -0.000001614 0.000003122 43 1 0.000001392 -0.000002090 -0.000002214 44 1 -0.000000531 0.000000618 0.000004205 45 1 0.000001023 -0.000001401 -0.000002937 46 1 -0.000000713 0.000000888 -0.000001414 47 1 0.000000496 -0.000000742 -0.000003489 48 1 -0.000001071 0.000001535 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000086 Search for a local minimum. Step number 248 out of a maximum of 270 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 248 DE= 2.77D-11 DEPred=-8.78D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-8.93461347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008001 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 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2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 -0.00000 0.00000 0.00001 0.00001 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34183 D8 3.00596 -0.00000 0.00000 -0.00002 -0.00002 3.00594 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01195 -0.00000 0.00000 -0.00001 -0.00001 -1.01197 D11 1.06780 -0.00000 0.00000 -0.00002 -0.00002 1.06778 D12 3.13578 -0.00000 0.00000 -0.00002 -0.00002 3.13576 D13 1.94647 -0.00000 0.00000 -0.00004 -0.00004 1.94643 D14 -2.25696 -0.00000 0.00000 -0.00004 -0.00004 -2.25701 D15 -0.18899 -0.00000 0.00000 -0.00004 -0.00004 -0.18903 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00002 0.00002 -2.99358 D19 0.15650 -0.00000 0.00000 0.00002 0.00002 0.15652 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D22 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00002 -0.00002 -0.93557 D31 1.22205 -0.00000 0.00000 -0.00002 -0.00002 1.22203 D32 -3.01102 -0.00000 0.00000 -0.00002 -0.00002 -3.01104 D33 -3.00615 -0.00000 0.00000 -0.00002 -0.00002 -3.00616 D34 -0.84855 -0.00000 0.00000 -0.00002 -0.00002 -0.84857 D35 1.20156 -0.00000 0.00000 -0.00002 -0.00002 1.20155 D36 1.16989 0.00000 0.00000 -0.00002 -0.00002 1.16987 D37 -2.95570 0.00000 0.00000 -0.00002 -0.00002 -2.95572 D38 -0.90559 0.00000 0.00000 -0.00002 -0.00002 -0.90560 D39 1.23685 -0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 -0.00000 0.00000 0.00001 0.00001 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00001 0.00001 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00001 0.00001 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00001 0.00001 -2.96673 D47 1.20625 -0.00000 0.00000 0.00001 0.00001 1.20625 D48 -3.05633 0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00001 -0.00001 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00001 -0.00001 1.11580 D55 -0.98268 0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00001 -0.00001 -1.05332 D58 3.13138 0.00000 0.00000 -0.00001 -0.00001 3.13137 D59 1.03897 0.00000 0.00000 -0.00001 -0.00001 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12170 D61 1.06301 -0.00000 0.00000 -0.00001 -0.00001 1.06299 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87959 -0.00000 0.00000 -0.00005 -0.00005 1.87954 D64 -1.25058 -0.00000 0.00000 -0.00005 -0.00005 -1.25063 D65 -2.23745 -0.00000 0.00000 -0.00005 -0.00005 -2.23750 D66 0.91557 -0.00000 0.00000 -0.00005 -0.00005 0.91551 D67 -0.15482 -0.00000 0.00000 -0.00005 -0.00005 -0.15487 D68 2.99819 -0.00000 0.00000 -0.00005 -0.00005 2.99814 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13041 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96707 -0.00000 0.00000 -0.00005 -0.00005 -2.96712 D90 0.17660 -0.00000 0.00000 -0.00005 -0.00005 0.17655 D91 0.18922 -0.00000 0.00000 -0.00006 -0.00006 0.18916 D92 -2.95029 -0.00000 0.00000 -0.00006 -0.00006 -2.95035 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02266 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.616804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634552 2.626978 2 9 0 -3.562407 -1.015017 1.752409 3 9 0 -6.953945 -0.905632 -1.479362 4 8 0 -0.769882 0.274464 -1.204606 5 7 0 -2.137379 1.986086 0.763380 6 7 0 1.555967 -1.068991 0.257763 7 7 0 -1.854345 2.696440 -0.350168 8 7 0 -3.725164 3.485965 0.631392 9 7 0 8.612502 0.930478 -1.744925 10 6 0 -1.497535 -0.216556 -0.102415 11 6 0 -0.873326 -1.583170 0.304561 12 6 0 -1.380430 0.793592 1.067075 13 6 0 -2.971687 -0.418600 -0.466269 14 6 0 -0.802340 -2.536673 -0.889507 15 6 0 0.488945 -1.406913 0.914058 16 6 0 -3.934269 -0.801768 0.468420 17 6 0 -3.417871 -0.209582 -1.772299 18 6 0 2.655421 -0.964848 1.078218 19 6 0 -5.274552 -0.972036 0.160003 20 6 0 -4.752557 -0.369353 -2.133847 21 6 0 -3.259404 2.458831 1.324996 22 6 0 2.411240 -1.234763 2.402468 23 6 0 -5.660615 -0.748177 -1.155051 24 6 0 3.942466 -0.572231 0.491998 25 6 0 -2.835289 3.584357 -0.383816 26 6 0 5.139133 -0.645806 1.221788 27 6 0 3.981930 -0.108112 -0.832045 28 6 0 6.341873 -0.258878 0.652609 29 6 0 5.179322 0.279979 -1.413003 30 6 0 6.366950 0.207595 -0.670691 31 6 0 7.604568 0.605843 -1.262816 32 1 0 -1.531685 -2.009317 1.068488 33 1 0 -0.329706 1.063334 1.196435 34 1 0 -1.763234 0.383640 2.000288 35 1 0 -0.133370 -2.135571 -1.652297 36 1 0 -1.793930 -2.674837 -1.328524 37 1 0 -0.424928 -3.511883 -0.571116 38 1 0 -0.984563 1.224289 -1.279111 39 1 0 -2.686322 0.080477 -2.518300 40 1 0 -5.988807 -1.266252 0.920276 41 1 0 -5.089189 -0.205147 -3.151727 42 1 0 -3.685262 2.035909 2.223799 43 1 0 3.094481 -1.210460 3.240064 44 1 0 -2.900115 4.327755 -1.166225 45 1 0 5.137000 -1.019375 2.240768 46 1 0 3.056265 -0.054419 -1.394978 47 1 0 7.263719 -0.320109 1.221977 48 1 0 5.202781 0.640812 -2.436336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770172 4.686026 0.000000 4 O 4.546362 4.266720 6.301647 0.000000 5 N 4.998344 3.466339 6.049068 2.944940 0.000000 6 N 2.562183 5.332413 8.686937 3.058261 4.819746 7 N 5.870405 4.594912 6.344755 2.787847 1.350814 8 N 7.094294 4.641338 5.845206 4.734799 2.188177 9 N 9.345414 12.815799 15.676609 9.420797 11.088997 10 C 3.816008 2.888185 5.669499 1.409043 2.451660 11 C 2.840378 3.106481 6.373018 2.395639 3.814176 12 C 3.593816 2.915781 6.358913 2.408900 1.444730 13 C 4.998072 2.372171 4.137866 2.423515 2.826769 14 C 3.952716 4.112558 6.391437 2.828927 4.996971 15 C 1.749287 4.155703 7.834306 2.983355 4.293335 16 C 5.234481 1.353657 3.594869 3.737732 3.329857 17 C 6.232843 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254474 9.944075 4.298823 5.637205 19 C 6.553968 2.338599 2.347826 4.869084 4.353895 20 C 7.393717 4.115377 2.358400 4.140011 4.558637 21 C 5.883514 3.513135 5.730067 4.167501 1.340835 22 C 1.712617 6.012930 10.143156 5.040662 5.809511 23 C 7.505222 3.595414 1.342636 4.996751 4.854870 24 C 3.975863 7.622849 11.078320 5.079525 6.601754 25 C 7.016852 5.123125 6.190601 3.986853 2.087488 26 C 4.703082 8.725519 12.393799 6.453738 7.751427 27 C 4.966722 8.026139 10.984007 4.781723 6.661606 28 C 6.077431 9.993802 13.481185 7.369583 8.772107 29 C 6.285474 9.386942 12.191236 5.952855 7.821864 30 C 6.759675 10.293607 13.391768 7.157087 8.805862 31 C 8.184274 11.679902 14.638365 8.381205 10.045700 32 H 2.797570 2.362248 6.091844 3.311034 4.052555 33 H 3.242683 3.883171 7.410618 2.565359 2.075257 34 H 3.292160 2.292315 6.380725 3.357084 2.058582 35 H 4.400382 4.960440 6.932741 2.532556 5.180696 36 H 4.822508 3.921054 5.456976 3.124485 5.120374 37 H 3.893449 4.634316 7.088407 3.854442 5.911095 38 H 5.145677 4.566168 6.341150 0.976631 2.465987 39 H 6.426525 4.495174 4.501600 2.331559 3.834333 40 H 6.972108 2.577398 2.611475 5.841756 5.043394 41 H 8.346437 5.199760 2.600922 4.762114 5.370545 42 H 5.779736 3.089572 5.748943 4.832814 2.128672 43 H 2.449531 6.823891 11.105709 6.073993 6.612431 44 H 7.958787 6.123910 6.627211 4.579141 3.128666 45 H 4.435733 8.713105 12.650819 6.959588 8.008249 46 H 4.892907 7.391592 10.046690 3.844972 5.982986 47 H 6.781245 10.861366 14.483854 8.413118 9.690691 48 H 7.109331 9.854740 12.292000 6.109343 8.119477 6 7 8 9 10 6 N 0.000000 7 N 5.116471 0.000000 8 N 6.984094 2.255388 0.000000 9 N 7.602850 10.706019 12.821677 0.000000 10 C 3.190649 2.945206 4.382861 10.306617 0.000000 11 C 2.483552 4.439158 5.825455 10.024956 1.556566 12 C 3.570242 2.419504 3.596731 10.381944 1.549781 13 C 4.631077 3.311405 4.125314 11.732365 1.531775 14 C 3.005316 5.364985 6.864999 10.069365 2.546714 15 C 1.297478 4.891500 6.463658 8.861477 2.529084 16 C 5.500770 4.151341 4.295922 12.857723 2.570214 17 C 5.440478 3.593332 4.419189 12.084302 2.544848 18 C 1.375788 5.981915 7.792385 6.859243 4.381880 19 C 6.831906 5.041409 4.743057 14.145620 3.860761 20 C 6.782828 4.580418 4.854437 13.433749 3.839952 21 C 6.064018 2.199277 1.324018 12.357282 3.507048 22 C 2.314893 6.420792 7.942131 7.768191 4.752862 23 C 7.360571 5.196240 4.986513 14.383591 4.326881 24 C 2.448881 6.707940 8.676459 5.391771 5.483925 25 C 6.430272 1.323549 1.353590 11.829945 4.039272 26 C 3.734637 7.908880 9.797748 4.832220 6.781086 27 C 2.827767 6.493059 8.628925 4.832620 5.528892 28 C 4.870020 8.770259 10.741021 3.509770 7.875796 29 C 4.211874 7.512747 9.682343 3.509992 6.822360 30 C 5.063325 8.595741 10.690833 2.592111 7.896389 31 C 6.457771 9.730085 11.842549 1.163507 9.212553 32 H 3.327924 4.925529 5.933003 10.929877 2.141534 33 H 2.997278 2.717266 4.209222 9.414474 2.165400 34 H 4.020401 3.298785 3.917584 11.044526 2.202769 35 H 2.764014 5.292034 7.051092 9.268198 2.818811 36 H 4.039413 5.459986 6.747327 11.021139 2.763031 37 H 3.252492 6.374584 7.829909 10.138419 3.497048 38 H 3.751721 1.945940 4.034364 9.612854 1.929712 39 H 5.198540 3.498034 4.753641 11.357114 2.708864 40 H 7.576374 5.866066 5.271727 15.004237 4.724329 41 H 7.518573 5.170315 5.458651 13.820458 4.711520 42 H 6.401264 3.227052 2.154069 12.969493 3.907816 43 H 3.358744 7.255654 8.681541 7.738364 5.765989 44 H 7.142078 2.102564 2.149591 12.017351 4.873365 45 H 4.093723 8.330613 10.071054 5.636204 7.081812 46 H 2.451899 5.724766 7.913804 5.653693 4.736465 47 H 5.836863 9.731921 11.644335 3.490801 8.861394 48 H 4.845705 7.640728 9.859719 3.491153 7.146782 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061279 0.000000 15 C 1.502775 2.891401 3.854612 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829209 4.486604 17 C 3.560169 3.635873 1.395881 3.610496 4.890126 18 C 3.665095 4.402310 5.860731 4.277696 2.217203 19 C 4.445804 4.370859 2.449836 4.852859 5.828860 20 C 4.740002 4.792659 2.440234 4.674385 6.151390 21 C 4.803377 2.523903 3.401620 5.991348 5.400275 22 C 3.912923 4.502695 6.153996 4.781125 2.437256 23 C 5.074033 5.063090 2.795242 5.183828 6.521674 24 C 4.924325 5.525343 6.981933 5.317967 3.577938 25 C 5.570143 3.465555 4.006129 6.469592 6.135779 26 C 6.153829 6.678361 8.287735 6.582859 4.722100 27 C 5.200113 5.759742 6.970149 5.365673 4.115423 28 C 7.343976 7.804706 9.381887 7.655472 5.970185 29 C 6.561699 7.031709 8.235488 6.632334 5.500951 30 C 7.521938 7.961477 9.361840 7.679688 6.298334 31 C 8.895118 9.284063 10.655568 8.982809 7.708571 32 H 1.094816 2.806987 2.638079 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187432 2.617642 34 H 2.745135 1.088800 2.861441 4.219296 3.075433 35 H 2.163787 4.186901 3.522882 1.090986 2.739415 36 H 2.169382 4.235550 2.687229 1.093196 3.442140 37 H 2.165134 4.704654 4.008163 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785476 3.728866 39 H 3.744759 3.881856 2.131043 3.612732 4.906703 40 H 5.162140 5.049916 3.426957 5.638149 6.479282 41 H 5.623022 5.705319 3.426524 5.378729 7.006456 42 H 4.968721 2.862449 3.710831 6.237983 5.567087 43 H 4.949706 5.363109 7.152786 5.830730 3.498245 44 H 6.419510 4.448301 4.798223 7.183147 6.978519 45 H 6.339619 6.865952 8.569701 6.883064 4.849202 46 H 4.546119 5.144424 6.109938 4.615834 3.708372 47 H 8.285437 8.716974 10.374170 8.627446 6.868298 48 H 7.026926 7.458948 8.474990 6.967824 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619854 6.751352 0.000000 19 C 1.385810 2.786107 7.982960 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438121 4.091305 6.838687 4.145947 4.710809 22 C 6.647820 7.242804 1.373359 8.010560 8.523325 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880115 7.709288 1.467749 9.231657 9.085133 25 C 4.601321 4.081821 7.278785 5.196774 4.729730 26 C 9.105961 9.076187 2.508231 10.472757 10.449031 27 C 8.052241 7.459989 2.478453 9.349491 8.834829 28 C 10.292121 10.056601 3.777495 11.648716 11.439533 29 C 9.368430 8.618613 3.758438 10.645439 9.979152 30 C 10.413045 9.855471 4.267172 11.730565 11.230188 31 C 11.752587 11.064296 5.695750 13.053193 12.426111 32 H 2.755117 3.855751 4.315422 3.988778 4.828917 33 H 4.123287 4.468833 3.610884 5.446873 5.718827 34 H 2.909503 4.161988 4.710961 4.189732 5.156948 35 H 4.552286 3.809434 4.074758 5.574047 4.968733 36 H 3.364290 2.985231 5.339775 4.150900 3.836310 37 H 4.554211 4.615814 4.323915 5.523062 5.571893 38 H 3.982404 2.867091 4.857861 5.029801 4.179479 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650923 1.083854 3.414734 41 H 3.846461 2.167059 8.857120 3.404414 1.084604 42 H 3.346009 4.591571 7.107824 3.979049 5.090528 43 H 7.566530 8.278664 2.219612 8.921006 9.547900 44 H 5.482111 4.606824 7.994570 5.956896 5.141075 45 H 9.245350 9.484001 2.740935 10.617543 10.833426 46 H 7.273126 6.486979 2.665756 8.524231 7.850020 47 H 11.233645 11.093884 4.655402 12.600041 12.476172 48 H 9.695584 8.687909 4.628097 10.914063 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852721 0.000000 23 C 4.711831 8.834452 0.000000 24 C 7.857999 2.536434 9.744890 0.000000 25 C 2.089669 7.649403 5.229543 7.998890 0.000000 26 C 8.954599 3.030227 11.058680 1.403573 9.168623 27 C 7.979908 3.768087 9.669162 1.403586 7.765933 28 C 10.001128 4.411829 12.147706 2.425106 10.003246 29 C 9.135432 4.951216 10.891642 2.425923 8.729956 30 C 10.085510 5.212710 12.075199 2.799660 9.806428 31 C 11.320610 6.617612 13.334544 4.228264 10.891961 32 H 4.797411 4.233921 4.856198 5.688926 5.924336 33 H 3.247625 3.774725 6.101611 4.628472 3.889820 34 H 2.645933 4.495243 5.140695 5.978599 4.132534 35 H 6.304355 4.871099 5.720363 4.863586 6.451898 36 H 5.961823 5.803238 4.323582 6.375068 6.415171 37 H 6.875967 4.698013 5.949073 5.370838 7.496769 38 H 3.671562 5.579645 5.076561 5.535335 3.129962 39 H 4.555866 7.206174 3.375134 7.309498 4.105532 40 H 4.635697 8.529869 2.164046 9.964701 5.930746 41 H 5.521408 9.389655 2.146654 9.745885 5.205933 42 H 1.080771 6.920734 4.803101 8.245227 3.149571 43 H 7.583076 1.081193 9.807265 2.945893 8.443042 44 H 3.134987 8.478659 5.778025 8.577907 1.081206 45 H 9.134339 2.739034 11.322262 2.164496 9.572887 46 H 7.321363 4.028631 8.747735 2.148059 6.998111 47 H 10.884357 5.077076 13.148076 3.409862 10.945930 48 H 9.437234 5.892751 11.026530 3.411013 8.802720 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810468 6.134048 8.076503 7.512408 8.386171 33 H 5.729747 4.906854 6.823046 6.145909 7.004545 34 H 7.022001 6.424238 8.241471 7.736949 8.559499 35 H 6.187006 4.660375 7.124839 5.840962 6.979121 36 H 7.660837 6.339963 8.715104 7.573924 8.679927 37 H 6.510582 5.574418 7.607177 6.818695 7.744291 38 H 6.873966 5.161513 7.720621 6.237237 7.446381 39 H 8.703648 6.880742 9.574870 7.945429 9.240755 40 H 11.149301 10.189579 12.374657 11.513563 12.544646 41 H 11.132852 9.363522 12.047616 10.425969 11.728982 42 H 9.277153 8.527652 10.405678 9.741174 10.619217 43 H 2.927947 4.311010 4.259811 5.312156 5.292820 44 H 9.750304 8.194580 10.476626 9.040060 10.153806 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319249 3.301864 0.000000 34 H 9.922345 2.578393 1.778530 0.000000 35 H 8.218438 3.061681 4.287985 4.726971 0.000000 36 H 9.954845 2.501471 4.742710 4.520643 1.775697 37 H 9.050244 2.484133 4.905703 4.855748 1.774315 38 H 8.611383 4.033208 2.565750 3.473827 3.486037 39 H 10.380495 4.308767 4.507650 4.621865 3.489756 40 H 13.894260 4.521067 6.126065 4.663050 6.454455 41 H 12.859127 5.806985 6.570254 6.160511 5.525846 42 H 11.902178 4.726150 3.641585 2.544434 6.711282 43 H 6.626897 5.172556 4.590383 5.260761 5.933805 44 H 11.144969 6.857479 4.779708 5.184143 7.047391 45 H 4.583157 6.842922 5.942489 7.045531 6.646701 46 H 4.597876 5.562335 4.407902 5.911625 3.817221 47 H 2.673530 8.957461 7.718463 9.087734 8.140901 48 H 2.673378 8.041145 6.632041 8.262877 6.066096 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982550 4.821387 0.000000 39 H 3.131084 4.670169 2.395805 0.000000 40 H 4.963689 6.182545 6.006876 4.954179 0.000000 41 H 4.503573 6.272909 4.732645 2.501316 4.303076 42 H 6.195746 7.015649 4.496985 5.225811 4.231993 43 H 6.849304 5.675199 6.556642 8.260930 9.375002 44 H 7.091282 8.242610 3.648778 4.462419 6.722085 45 H 7.969830 6.712252 7.409258 9.222948 11.206615 46 H 5.513203 4.975089 4.239908 5.852979 9.415003 47 H 9.700042 8.515744 8.756413 10.637362 13.289682 48 H 7.821429 7.238441 6.321618 7.909403 11.838724 41 42 43 44 45 41 H 0.000000 42 H 5.990795 0.000000 43 H 10.432551 7.585291 0.000000 44 H 5.411235 4.166686 9.274826 0.000000 45 H 11.589517 9.336346 2.281882 10.236924 0.000000 46 H 8.334106 7.931785 4.777186 7.398260 4.298749 47 H 13.104840 11.244317 4.716772 11.428459 2.459643 48 H 10.351429 10.132150 6.331955 8.992422 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865719 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054595433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511945586 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3369 3157. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000956 -0.000001641 -0.000001626 2 9 0.000000559 -0.000001159 0.000000832 3 9 -0.000000803 0.000000833 0.000002586 4 8 -0.000000486 0.000000473 0.000000187 5 7 0.000000306 -0.000000906 0.000002912 6 7 0.000000524 0.000000277 -0.000001597 7 7 -0.000000084 0.000000158 0.000002570 8 7 0.000000885 -0.000000195 0.000004019 9 7 -0.000000993 0.000001178 -0.000003212 10 6 0.000000127 -0.000000355 0.000000872 11 6 -0.000000072 0.000000256 -0.000000680 12 6 0.000000800 -0.000000450 0.000001305 13 6 -0.000000418 0.000000292 0.000000513 14 6 -0.000000351 0.000000199 -0.000001395 15 6 0.000000607 -0.000000901 -0.000000265 16 6 0.000000011 -0.000000471 0.000001551 17 6 -0.000000682 0.000001041 0.000001641 18 6 -0.000000146 -0.000001042 -0.000002024 19 6 0.000000491 -0.000000148 0.000002112 20 6 -0.000001048 0.000001325 0.000001982 21 6 0.000000766 -0.000001250 0.000002684 22 6 0.000001124 -0.000001609 -0.000001610 23 6 -0.000000363 0.000000870 0.000001847 24 6 0.000000550 -0.000000199 -0.000001998 25 6 -0.000001222 0.000000597 0.000003636 26 6 0.000000914 -0.000000793 -0.000002644 27 6 -0.000000445 0.000000780 -0.000002419 28 6 0.000000020 -0.000000618 -0.000002507 29 6 -0.000000743 0.000000835 -0.000002025 30 6 -0.000000412 0.000000602 -0.000002973 31 6 -0.000000263 0.000000783 -0.000003073 32 1 0.000000635 -0.000000657 -0.000000592 33 1 0.000000517 -0.000000695 0.000000980 34 1 0.000000829 -0.000001424 0.000000916 35 1 -0.000000678 0.000001107 -0.000001280 36 1 -0.000000506 0.000000863 -0.000000813 37 1 -0.000000266 0.000000429 -0.000002001 38 1 -0.000000573 0.000000956 0.000001289 39 1 -0.000001060 0.000001552 0.000001388 40 1 0.000000377 -0.000000656 0.000001936 41 1 -0.000001473 0.000001988 0.000002086 42 1 0.000001040 -0.000001248 0.000002782 43 1 0.000001577 -0.000002023 -0.000002177 44 1 -0.000000449 0.000000749 0.000004006 45 1 0.000000968 -0.000001442 -0.000002938 46 1 -0.000000545 0.000000885 -0.000001356 47 1 0.000000641 -0.000000764 -0.000003393 48 1 -0.000001145 0.000001620 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004019 RMS 0.000001433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000145 Search for a local minimum. Step number 249 out of a maximum of 270 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 249 DE= 1.64D-11 DEPred=-4.62D-11 R=-3.55D-01 Trust test=-3.55D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.82773300D-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: 0.46074 0.53926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004318 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.85988 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09158 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88365 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 -0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.714273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634605 2.626969 2 9 0 -3.562399 -1.014994 1.752422 3 9 0 -6.953963 -0.905609 -1.479320 4 8 0 -0.769886 0.274423 -1.204637 5 7 0 -2.137345 1.986085 0.763346 6 7 0 1.555957 -1.068999 0.257762 7 7 0 -1.854320 2.696418 -0.350217 8 7 0 -3.725098 3.485999 0.631376 9 7 0 8.612475 0.930569 -1.744888 10 6 0 -1.497532 -0.216576 -0.102432 11 6 0 -0.873333 -1.583189 0.304557 12 6 0 -1.380407 0.793585 1.067046 13 6 0 -2.971691 -0.418610 -0.466269 14 6 0 -0.802351 -2.536705 -0.889502 15 6 0 0.488938 -1.406938 0.914055 16 6 0 -3.934269 -0.801756 0.468433 17 6 0 -3.417884 -0.209605 -1.772298 18 6 0 2.655412 -0.964868 1.078217 19 6 0 -5.274556 -0.972012 0.160030 20 6 0 -4.752576 -0.369364 -2.133832 21 6 0 -3.259345 2.458862 1.324981 22 6 0 2.411235 -1.234808 2.402463 23 6 0 -5.660629 -0.748165 -1.155023 24 6 0 3.942454 -0.572231 0.492003 25 6 0 -2.835245 3.584358 -0.383854 26 6 0 5.139125 -0.645838 1.221783 27 6 0 3.981910 -0.108059 -0.832022 28 6 0 6.341862 -0.258887 0.652612 29 6 0 5.179298 0.280054 -1.412972 30 6 0 6.366931 0.207639 -0.670669 31 6 0 7.604545 0.605911 -1.262785 32 1 0 -1.531695 -2.009325 1.068487 33 1 0 -0.329678 1.063316 1.196397 34 1 0 -1.763210 0.383645 2.000264 35 1 0 -0.133373 -2.135617 -1.652291 36 1 0 -1.793941 -2.674862 -1.328523 37 1 0 -0.424953 -3.511916 -0.571100 38 1 0 -0.984559 1.224250 -1.279150 39 1 0 -2.686338 0.080436 -2.518308 40 1 0 -5.988808 -1.266211 0.920313 41 1 0 -5.089215 -0.205168 -3.151712 42 1 0 -3.685193 2.035962 2.223799 43 1 0 3.094479 -1.210515 3.240058 44 1 0 -2.900071 4.327747 -1.166271 45 1 0 5.136997 -1.019449 2.240747 46 1 0 3.056242 -0.054343 -1.394947 47 1 0 7.263712 -0.320143 1.221972 48 1 0 5.202752 0.640928 -2.436290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546386 4.266722 6.301646 0.000000 5 N 4.998369 3.466342 6.049071 2.944942 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819712 7 N 5.870436 4.594911 6.344750 2.787847 1.350815 8 N 7.094314 4.641353 5.845241 4.734812 2.188177 9 N 9.345412 12.815769 15.676609 9.420780 11.088912 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395640 3.814175 12 C 3.593840 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112570 6.391454 2.828923 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737732 3.329860 17 C 6.232849 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637179 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883531 3.513150 5.730094 4.167511 1.340834 22 C 1.712617 6.012918 10.143153 5.040682 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622829 11.078320 5.079523 6.601709 25 C 7.016880 5.123130 6.190613 3.986861 2.087489 26 C 4.703081 8.725502 12.393798 6.453744 7.751400 27 C 4.966722 8.026112 10.984007 4.781704 6.661524 28 C 6.077430 9.993782 13.481186 7.369583 8.772064 29 C 6.285473 9.386913 12.191236 5.952834 7.821775 30 C 6.759674 10.293580 13.391768 7.157076 8.805792 31 C 8.184272 11.679874 14.638366 8.381191 10.045621 32 H 2.797565 2.362249 6.091839 3.311034 4.052557 33 H 3.242714 3.883171 7.410619 2.565365 2.075257 34 H 3.292177 2.292313 6.380721 3.357084 2.058581 35 H 4.400367 4.960453 6.932770 2.532555 5.180698 36 H 4.822498 3.921074 5.456997 3.124471 5.120377 37 H 3.893424 4.634322 7.088419 3.854440 5.911095 38 H 5.145705 4.566169 6.341148 0.976631 2.465988 39 H 6.426534 4.495174 4.501601 2.331556 3.834338 40 H 6.972100 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779748 3.089597 5.748982 4.832826 2.128672 43 H 2.449532 6.823879 11.105705 6.074016 6.612438 44 H 7.958817 6.123915 6.627221 4.579148 3.128667 45 H 4.435732 8.713092 12.650817 6.959601 8.008245 46 H 4.892907 7.391562 10.046690 3.844939 5.982885 47 H 6.781245 10.861347 14.483854 8.413123 9.690660 48 H 7.109330 9.854708 12.292001 6.109313 8.119368 6 7 8 9 10 6 N 0.000000 7 N 5.116443 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705938 12.821566 0.000000 10 C 3.190636 2.945205 4.382874 10.306592 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570208 2.419505 3.596732 10.381879 1.549781 13 C 4.631071 3.311403 4.125339 11.732350 1.531776 14 C 3.005328 5.364983 6.865019 10.069390 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295945 12.857703 2.570216 17 C 5.440478 3.593330 4.419222 12.084299 2.544848 18 C 1.375787 5.981899 7.792355 6.859242 4.381874 19 C 6.831901 5.041404 4.743085 14.145606 3.860762 20 C 6.782831 4.580414 4.854474 13.433751 3.839953 21 C 6.063983 2.199277 1.324018 12.357180 3.507059 22 C 2.314894 6.420806 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986547 14.383587 4.326882 24 C 2.448881 6.707905 8.676405 5.391770 5.483912 25 C 6.430245 1.323550 1.353589 11.829848 4.039279 26 C 3.734635 7.908864 9.797709 4.832220 6.781079 27 C 2.827770 6.492981 8.628832 4.832619 5.528866 28 C 4.870018 8.770228 10.740964 3.509771 7.875785 29 C 4.211876 7.512659 9.682237 3.509991 6.822333 30 C 5.063325 8.595677 10.690744 2.592111 7.896368 31 C 6.457771 9.730011 11.842447 1.163507 9.212531 32 H 3.327925 4.925528 5.933015 10.929878 2.141533 33 H 2.997235 2.717272 4.209218 9.414398 2.165401 34 H 4.020367 3.298785 3.917583 11.044461 2.202767 35 H 2.764021 5.292034 7.051113 9.268221 2.818814 36 H 4.039420 5.459980 6.747353 11.021161 2.763028 37 H 3.252516 6.374582 7.829925 10.138468 3.497047 38 H 3.751708 1.945940 4.034374 9.612815 1.929712 39 H 5.198542 3.498034 4.753672 11.357116 2.708862 40 H 7.576368 5.866061 5.271752 15.004219 4.724331 41 H 7.518578 5.170312 5.458689 13.820468 4.711520 42 H 6.401229 3.227051 2.154068 12.969387 3.907831 43 H 3.358744 7.255674 8.681538 7.738359 5.765997 44 H 7.142053 2.102564 2.149592 12.017252 4.873371 45 H 4.093719 8.330623 10.071041 5.636205 7.081813 46 H 2.451904 5.724662 7.913695 5.653692 4.736430 47 H 5.836861 9.731902 11.644288 3.490803 8.861386 48 H 4.845708 7.640615 9.859589 3.491151 7.146749 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402285 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852875 5.828857 20 C 4.740003 4.792660 2.440234 4.674398 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074035 5.063090 2.795242 5.183843 6.521674 24 C 4.924326 5.525303 6.981926 5.317979 3.577938 25 C 5.570148 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678337 8.287731 6.582860 4.722098 27 C 5.200116 5.759675 6.970134 5.365704 4.115425 28 C 7.343975 7.804671 9.381880 7.655479 5.970184 29 C 6.561702 7.031638 8.235472 6.632367 5.500952 30 C 7.521938 7.961421 9.361828 7.679708 6.298334 31 C 8.895119 9.284002 10.655555 8.982833 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187427 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075420 35 H 2.163787 4.186898 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744757 3.881856 2.131042 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638166 6.479278 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567078 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339614 6.865946 8.569700 6.883050 4.849197 46 H 4.546124 5.144341 6.109918 4.615879 3.708376 47 H 8.285435 8.716948 10.374166 8.627447 6.868296 48 H 7.026931 7.458864 8.474970 6.967867 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619845 6.751354 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438143 4.091331 6.838653 4.145972 4.710837 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601330 4.081838 7.278765 5.196783 4.729746 26 C 9.105951 9.076190 2.508231 10.472749 10.449035 27 C 8.052223 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056603 3.777495 11.648707 11.439538 29 C 9.368410 8.618609 3.758438 10.645425 9.979153 30 C 10.413028 9.855470 4.267171 11.730553 11.230191 31 C 11.752569 11.064295 5.695749 13.053180 12.426114 32 H 2.755113 3.855744 4.315420 3.988774 4.828911 33 H 4.123287 4.468835 3.610853 5.446873 5.718830 34 H 2.909499 4.161985 4.710932 4.189728 5.156945 35 H 4.552304 3.809454 4.074758 5.574070 4.968759 36 H 3.364310 2.985234 5.339777 4.150924 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591603 7.107786 3.979086 5.090565 43 H 7.566525 8.278672 2.219612 8.920998 9.547905 44 H 5.482119 4.606838 7.994554 5.956904 5.141090 45 H 9.245343 9.484006 2.740934 10.617536 10.833430 46 H 7.273105 6.486972 2.665757 8.524217 7.850020 47 H 11.233635 11.093889 4.655401 12.600032 12.476177 48 H 9.695562 8.687903 4.628098 10.914048 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711858 8.834450 0.000000 24 C 7.857944 2.536434 9.744888 0.000000 25 C 2.089669 7.649410 5.229556 7.998848 0.000000 26 C 8.954559 3.030227 11.058678 1.403574 9.168599 27 C 7.979819 3.768086 9.669158 1.403586 7.765848 28 C 10.001071 4.411828 12.147704 2.425106 10.003204 29 C 9.135332 4.951214 10.891638 2.425923 8.729858 30 C 10.085426 5.212708 12.075195 2.799659 9.806352 31 C 11.320516 6.617610 13.334540 4.228263 10.891873 32 H 4.797422 4.233919 4.856193 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628423 3.889822 34 H 2.645932 4.495236 5.140691 5.978558 4.132535 35 H 6.304371 4.871090 5.720389 4.863593 6.451912 36 H 5.961846 5.803233 4.323602 6.375077 6.415181 37 H 6.875979 4.698005 5.949083 5.370864 7.496778 38 H 3.671569 5.579665 5.076559 5.535322 3.129969 39 H 4.555888 7.206185 3.375134 7.309503 4.105550 40 H 4.635719 8.529858 2.164046 9.964689 5.930753 41 H 5.521436 9.389663 2.146654 9.745893 5.205951 42 H 1.080770 6.920715 4.803140 8.245168 3.149570 43 H 7.583069 1.081193 9.807263 2.945891 8.443055 44 H 3.134987 8.478671 5.778035 8.577867 1.081206 45 H 9.134322 2.739034 11.322260 2.164496 9.572890 46 H 7.321260 4.028629 8.747730 2.148060 6.998005 47 H 10.884310 5.077076 13.148075 3.409861 10.945900 48 H 9.437115 5.892749 11.026525 3.411013 8.802595 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076503 7.512412 8.386173 33 H 5.729718 4.906770 6.823003 6.145822 7.004477 34 H 7.021973 6.424174 8.241433 7.736881 8.559443 35 H 6.187001 4.660406 7.124841 5.840994 6.979139 36 H 7.660836 6.339988 8.715109 7.573951 8.679944 37 H 6.510591 5.574474 7.607197 6.818755 7.744333 38 H 6.873966 5.161471 7.720612 6.237191 7.446352 39 H 8.703656 6.880743 9.574877 7.945430 9.240759 40 H 11.149289 10.189564 12.374643 11.513547 12.544630 41 H 11.132861 9.363530 12.047626 10.425978 11.728992 42 H 9.277106 8.527563 10.405614 9.741074 10.619129 43 H 2.927947 4.311006 4.259808 5.312151 5.292815 44 H 9.750284 8.194496 10.476588 9.039961 10.153730 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319177 3.301867 0.000000 34 H 9.922285 2.578394 1.778530 0.000000 35 H 8.218459 3.061681 4.287975 4.726967 0.000000 36 H 9.954865 2.501473 4.742706 4.520645 1.775697 37 H 9.050291 2.484130 4.905697 4.855743 1.774315 38 H 8.611349 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308759 4.507652 4.621861 3.489772 40 H 13.894244 4.521065 6.126064 4.663046 6.454478 41 H 12.859138 5.806979 6.570258 6.160509 5.525872 42 H 11.902080 4.726167 3.641576 2.544433 6.711302 43 H 6.626892 5.172553 4.590394 5.260758 5.933795 44 H 11.144880 6.857483 4.779710 5.184143 7.047405 45 H 4.583157 6.842916 5.942484 7.045521 6.646682 46 H 4.597876 5.562340 4.407797 5.911549 3.817273 47 H 2.673530 8.957459 7.718431 9.087704 8.140897 48 H 2.673378 8.041149 6.631939 8.262799 6.066142 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982538 4.821386 0.000000 39 H 3.131075 4.670169 2.395803 0.000000 40 H 4.963715 6.182556 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195780 7.015667 4.496994 5.225838 4.232029 43 H 6.849299 5.675189 6.556667 8.260943 9.374990 44 H 7.091289 8.242619 3.648784 4.462436 6.722090 45 H 7.969817 6.712239 7.409272 9.222957 11.206604 46 H 5.513239 4.975164 4.239844 5.852976 9.414987 47 H 9.700041 8.515755 8.756411 10.637371 13.289670 48 H 7.821466 7.238516 6.321555 7.909401 11.838707 41 42 43 44 45 41 H 0.000000 42 H 5.990831 0.000000 43 H 10.432559 7.585273 0.000000 44 H 5.411252 4.166685 9.274843 0.000000 45 H 11.589524 9.336320 2.281886 10.236931 0.000000 46 H 8.334112 7.931686 4.777182 7.398153 4.298749 47 H 13.104851 11.244261 4.716771 11.428433 2.459644 48 H 10.351439 10.132034 6.331950 8.992293 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056768086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514119187 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2298 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001115 -0.000001707 -0.000001339 2 9 0.000000784 -0.000001170 0.000001015 3 9 -0.000000662 0.000000888 0.000002583 4 8 -0.000000528 0.000000711 0.000000493 5 7 0.000000279 -0.000000526 0.000002320 6 7 0.000000208 -0.000000167 -0.000001331 7 7 -0.000000108 0.000000251 0.000002583 8 7 0.000000302 -0.000000424 0.000003952 9 7 -0.000000801 0.000001133 -0.000003256 10 6 -0.000000008 0.000000027 0.000000614 11 6 0.000000164 -0.000000208 -0.000000627 12 6 0.000000547 -0.000000680 0.000001178 13 6 -0.000000177 0.000000276 0.000001007 14 6 -0.000000378 0.000000534 -0.000001240 15 6 0.000000503 -0.000000581 -0.000001029 16 6 0.000000210 -0.000000346 0.000001333 17 6 -0.000000818 0.000001107 0.000001405 18 6 0.000000479 -0.000000677 -0.000001916 19 6 0.000000048 -0.000000154 0.000001767 20 6 -0.000000956 0.000001321 0.000001964 21 6 0.000000608 -0.000000934 0.000003057 22 6 0.000001090 -0.000001531 -0.000001876 23 6 -0.000000451 0.000000713 0.000002074 24 6 0.000000254 -0.000000299 -0.000002116 25 6 -0.000000243 0.000000204 0.000003596 26 6 0.000000497 -0.000000764 -0.000002725 27 6 -0.000000395 0.000000521 -0.000001801 28 6 0.000000273 -0.000000433 -0.000002891 29 6 -0.000000710 0.000000901 -0.000002142 30 6 -0.000000341 0.000000449 -0.000002717 31 6 -0.000000446 0.000000879 -0.000003062 32 1 0.000000504 -0.000000709 -0.000000562 33 1 0.000000527 -0.000000779 0.000000868 34 1 0.000000898 -0.000001317 0.000001054 35 1 -0.000000724 0.000001050 -0.000001273 36 1 -0.000000572 0.000000828 -0.000000873 37 1 -0.000000232 0.000000355 -0.000002032 38 1 -0.000000571 0.000000822 0.000001266 39 1 -0.000001125 0.000001580 0.000001311 40 1 0.000000434 -0.000000645 0.000001928 41 1 -0.000001409 0.000001979 0.000002194 42 1 0.000000992 -0.000001448 0.000002980 43 1 0.000001513 -0.000002068 -0.000002122 44 1 -0.000000535 0.000000733 0.000004086 45 1 0.000001025 -0.000001414 -0.000002944 46 1 -0.000000582 0.000000892 -0.000001379 47 1 0.000000597 -0.000000750 -0.000003437 48 1 -0.000001085 0.000001577 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004086 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 Search for a local minimum. Step number 250 out of a maximum of 270 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 250 DE= 1.36D-12 DEPred=-4.71D-11 R=-2.89D-02 Trust test=-2.89D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-9.05551128D-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: 0.78962 0.21038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001091 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 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D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.880206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634592 2.626971 2 9 0 -3.562401 -1.015002 1.752418 3 9 0 -6.953959 -0.905615 -1.479330 4 8 0 -0.769886 0.274432 -1.204630 5 7 0 -2.137354 1.986085 0.763354 6 7 0 1.555959 -1.068996 0.257762 7 7 0 -1.854327 2.696423 -0.350206 8 7 0 -3.725112 3.485994 0.631383 9 7 0 8.612482 0.930545 -1.744897 10 6 0 -1.497533 -0.216572 -0.102428 11 6 0 -0.873331 -1.583184 0.304558 12 6 0 -1.380413 0.793586 1.067053 13 6 0 -2.971690 -0.418609 -0.466270 14 6 0 -0.802348 -2.536697 -0.889504 15 6 0 0.488940 -1.406931 0.914056 16 6 0 -3.934270 -0.801760 0.468429 17 6 0 -3.417882 -0.209599 -1.772299 18 6 0 2.655414 -0.964863 1.078217 19 6 0 -5.274556 -0.972019 0.160023 20 6 0 -4.752572 -0.369361 -2.133836 21 6 0 -3.259358 2.458856 1.324986 22 6 0 2.411236 -1.234797 2.402464 23 6 0 -5.660626 -0.748169 -1.155030 24 6 0 3.942457 -0.572230 0.492002 25 6 0 -2.835256 3.584359 -0.383844 26 6 0 5.139127 -0.645829 1.221785 27 6 0 3.981915 -0.108072 -0.832028 28 6 0 6.341865 -0.258884 0.652612 29 6 0 5.179305 0.280035 -1.412980 30 6 0 6.366936 0.207628 -0.670674 31 6 0 7.604551 0.605893 -1.262792 32 1 0 -1.531692 -2.009323 1.068486 33 1 0 -0.329686 1.063320 1.196406 34 1 0 -1.763217 0.383643 2.000269 35 1 0 -0.133371 -2.135606 -1.652293 36 1 0 -1.793937 -2.674856 -1.328524 37 1 0 -0.424946 -3.511908 -0.571103 38 1 0 -0.984561 1.224259 -1.279142 39 1 0 -2.686335 0.080446 -2.518306 40 1 0 -5.988808 -1.266223 0.920304 41 1 0 -5.089209 -0.205162 -3.151716 42 1 0 -3.685208 2.035952 2.223801 43 1 0 3.094480 -1.210503 3.240059 44 1 0 -2.900083 4.327750 -1.166259 45 1 0 5.136996 -1.019429 2.240753 46 1 0 3.056248 -0.054363 -1.394956 47 1 0 7.263713 -0.320133 1.221975 48 1 0 5.202760 0.640898 -2.436303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546381 4.266722 6.301646 0.000000 5 N 4.998363 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332403 8.686938 3.058258 4.819720 7 N 5.870429 4.594913 6.344750 2.787848 1.350815 8 N 7.094309 4.641353 5.845237 4.734811 2.188177 9 N 9.345413 12.815778 15.676610 9.420785 11.088934 10 C 3.816020 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593834 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952705 4.112567 6.391451 2.828923 4.996973 15 C 1.749286 4.155698 7.834307 2.983363 4.293331 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232848 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254462 9.944074 4.298828 5.637185 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393720 4.115377 2.358400 4.140010 4.558641 21 C 5.883527 3.513150 5.730090 4.167510 1.340834 22 C 1.712617 6.012921 10.143154 5.040678 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622834 11.078320 5.079524 6.601720 25 C 7.016874 5.123132 6.190612 3.986861 2.087489 26 C 4.703081 8.725506 12.393799 6.453743 7.751406 27 C 4.966722 8.026119 10.984008 4.781710 6.661546 28 C 6.077430 9.993787 13.481186 7.369584 8.772075 29 C 6.285474 9.386921 12.191237 5.952840 7.821798 30 C 6.759674 10.293587 13.391769 7.157080 8.805810 31 C 8.184273 11.679881 14.638367 8.381196 10.045642 32 H 2.797566 2.362248 6.091841 3.311034 4.052557 33 H 3.242707 3.883172 7.410619 2.565365 2.075257 34 H 3.292174 2.292314 6.380721 3.357084 2.058581 35 H 4.400370 4.960449 6.932764 2.532555 5.180698 36 H 4.822500 3.921069 5.456994 3.124474 5.120377 37 H 3.893429 4.634320 7.088417 3.854441 5.911095 38 H 5.145699 4.566170 6.341148 0.976631 2.465989 39 H 6.426532 4.495174 4.501600 2.331556 3.834336 40 H 6.972102 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370548 42 H 5.779745 3.089596 5.748977 4.832825 2.128672 43 H 2.449532 6.823882 11.105707 6.074011 6.612437 44 H 7.958811 6.123916 6.627220 4.579148 3.128667 45 H 4.435731 8.713094 12.650818 6.959597 8.008245 46 H 4.892907 7.391571 10.046691 3.844949 5.982912 47 H 6.781244 10.861352 14.483855 8.413122 9.690667 48 H 7.109331 9.854717 12.292003 6.109322 8.119397 6 7 8 9 10 6 N 0.000000 7 N 5.116450 0.000000 8 N 6.984070 2.255388 0.000000 9 N 7.602850 10.705960 12.821593 0.000000 10 C 3.190639 2.945205 4.382873 10.306599 0.000000 11 C 2.483552 4.439156 5.825464 10.024956 1.556565 12 C 3.570216 2.419505 3.596732 10.381896 1.549781 13 C 4.631073 3.311404 4.125337 11.732355 1.531776 14 C 3.005325 5.364984 6.865017 10.069383 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500764 4.151339 4.295944 12.857709 2.570216 17 C 5.440478 3.593330 4.419217 12.084301 2.544848 18 C 1.375787 5.981904 7.792361 6.859242 4.381875 19 C 6.831902 5.041405 4.743082 14.145610 3.860762 20 C 6.782831 4.580414 4.854469 13.433752 3.839953 21 C 6.063991 2.199277 1.324018 12.357205 3.507058 22 C 2.314894 6.420803 7.942126 7.768189 4.752867 23 C 7.360571 5.196236 4.986543 14.383589 4.326882 24 C 2.448881 6.707914 8.676418 5.391770 5.483916 25 C 6.430252 1.323550 1.353589 11.829873 4.039279 26 C 3.734635 7.908868 9.797717 4.832220 6.781081 27 C 2.827769 6.493002 8.628856 4.832619 5.528873 28 C 4.870018 8.770236 10.740977 3.509772 7.875788 29 C 4.211876 7.512683 9.682264 3.509991 6.822340 30 C 5.063325 8.595695 10.690765 2.592111 7.896374 31 C 6.457771 9.730032 11.842472 1.163507 9.212537 32 H 3.327924 4.925528 5.933014 10.929878 2.141533 33 H 2.997245 2.717272 4.209218 9.414418 2.165401 34 H 4.020376 3.298785 3.917583 11.044479 2.202767 35 H 2.764019 5.292034 7.051110 9.268214 2.818814 36 H 4.039418 5.459981 6.747351 11.021155 2.763029 37 H 3.252510 6.374583 7.829923 10.138455 3.497047 38 H 3.751711 1.945940 4.034374 9.612826 1.929712 39 H 5.198541 3.498033 4.753667 11.357116 2.708862 40 H 7.576369 5.866063 5.271751 15.004225 4.724330 41 H 7.518578 5.170312 5.458684 13.820467 4.711520 42 H 6.401237 3.227051 2.154068 12.969413 3.907829 43 H 3.358744 7.255671 8.681538 7.738360 5.765996 44 H 7.142059 2.102564 2.149592 12.017278 4.873371 45 H 4.093719 8.330620 10.071041 5.636205 7.081812 46 H 2.451902 5.724690 7.913723 5.653692 4.736440 47 H 5.836862 9.731907 11.644298 3.490803 8.861388 48 H 4.845707 7.640646 9.859623 3.491152 7.146758 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061286 0.000000 15 C 1.502776 2.891395 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829220 4.486602 17 C 3.560169 3.635873 1.395881 3.610503 4.890128 18 C 3.665094 4.402291 5.860728 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852872 5.828858 20 C 4.740004 4.792660 2.440234 4.674396 6.151393 21 C 4.803383 2.523903 3.401640 5.991362 5.400270 22 C 3.912923 4.502696 6.153998 4.781120 2.437255 23 C 5.074035 5.063090 2.795241 5.183841 6.521675 24 C 4.924325 5.525313 6.981928 5.317975 3.577938 25 C 5.570148 3.465556 4.006140 6.469601 6.135780 26 C 6.153827 6.678342 8.287732 6.582859 4.722098 27 C 5.200115 5.759693 6.970139 5.365696 4.115424 28 C 7.343975 7.804680 9.381882 7.655477 5.970184 29 C 6.561701 7.031657 8.235477 6.632358 5.500952 30 C 7.521938 7.961436 9.361832 7.679703 6.298334 31 C 8.895119 9.284018 10.655559 8.982826 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187428 2.617635 34 H 2.745131 1.088800 2.861438 4.219294 3.075423 35 H 2.163787 4.186899 3.522895 1.090986 2.739412 36 H 2.169382 4.235550 2.687236 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638163 6.479279 41 H 5.623024 5.705320 3.426524 5.378740 7.006461 42 H 4.968732 2.862450 3.710857 6.238002 5.567081 43 H 4.949705 5.363114 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339614 6.865947 8.569700 6.883053 4.849197 46 H 4.546123 5.144363 6.109924 4.615867 3.708376 47 H 8.285435 8.716954 10.374167 8.627446 6.868296 48 H 7.026930 7.458886 8.474976 6.967856 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619847 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438141 4.091327 6.838661 4.145969 4.710833 22 C 6.647816 7.242809 1.373359 8.010555 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880105 7.709289 1.467750 9.231650 9.085136 25 C 4.601331 4.081835 7.278770 5.196783 4.729744 26 C 9.105953 9.076190 2.508231 10.472751 10.449034 27 C 8.052228 7.459987 2.478453 9.349482 8.834831 28 C 10.292112 10.056603 3.777494 11.648709 11.439538 29 C 9.368416 8.618612 3.758438 10.645430 9.979154 30 C 10.413033 9.855471 4.267171 11.730556 11.230192 31 C 11.752574 11.064296 5.695749 13.053184 12.426115 32 H 2.755114 3.855746 4.315420 3.988775 4.828914 33 H 4.123288 4.468835 3.610861 5.446874 5.718829 34 H 2.909499 4.161985 4.710939 4.189728 5.156945 35 H 4.552300 3.809451 4.074757 5.574065 4.968754 36 H 3.364305 2.985234 5.339776 4.150919 3.836320 37 H 4.554216 4.615818 4.323923 5.523070 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149297 40 H 2.154308 3.869913 8.650915 1.083854 3.414734 41 H 3.846461 2.167060 8.857125 3.404414 1.084604 42 H 3.346039 4.591599 7.107794 3.979083 5.090560 43 H 7.566527 8.278671 2.219612 8.921001 9.547905 44 H 5.482119 4.606837 7.994559 5.956904 5.141088 45 H 9.245344 9.484005 2.740934 10.617537 10.833429 46 H 7.273111 6.486975 2.665757 8.524221 7.850022 47 H 11.233637 11.093888 4.655401 12.600035 12.476177 48 H 9.695568 8.687906 4.628098 10.914053 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852713 0.000000 23 C 4.711855 8.834451 0.000000 24 C 7.857957 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229554 7.998858 0.000000 26 C 8.954567 3.030226 11.058679 1.403573 9.168605 27 C 7.979842 3.768086 9.669159 1.403586 7.765870 28 C 10.001084 4.411828 12.147705 2.425106 10.003215 29 C 9.135357 4.951215 10.891640 2.425923 8.729884 30 C 10.085446 5.212708 12.075197 2.799659 9.806372 31 C 11.320539 6.617610 13.334542 4.228263 10.891896 32 H 4.797421 4.233919 4.856195 5.688926 5.924341 33 H 3.247620 3.774728 6.101612 4.628435 3.889821 34 H 2.645932 4.495239 5.140691 5.978569 4.132535 35 H 6.304369 4.871091 5.720384 4.863591 6.451910 36 H 5.961843 5.803234 4.323598 6.375074 6.415181 37 H 6.875978 4.698006 5.949082 5.370857 7.496777 38 H 3.671569 5.579661 5.076559 5.535325 3.129969 39 H 4.555885 7.206183 3.375134 7.309502 4.105547 40 H 4.635718 8.529861 2.164046 9.964692 5.930753 41 H 5.521432 9.389661 2.146654 9.745892 5.205948 42 H 1.080770 6.920719 4.803135 8.245181 3.149570 43 H 7.583071 1.081193 9.807265 2.945891 8.443053 44 H 3.134987 8.478669 5.778034 8.577878 1.081206 45 H 9.134324 2.739033 11.322260 2.164496 9.572888 46 H 7.321287 4.028630 8.747732 2.148060 6.998033 47 H 10.884320 5.077075 13.148076 3.409861 10.945908 48 H 9.437145 5.892749 11.026528 3.411013 8.802628 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729725 4.906792 6.823014 6.145845 7.004494 34 H 7.021980 6.424191 8.241442 7.736900 8.559457 35 H 6.187001 4.660397 7.124840 5.840985 6.979134 36 H 7.660836 6.339981 8.715107 7.573943 8.679939 37 H 6.510588 5.574459 7.607192 6.818739 7.744322 38 H 6.873966 5.161482 7.720615 6.237204 7.446360 39 H 8.703655 6.880743 9.574876 7.945431 9.240759 40 H 11.149292 10.189568 12.374647 11.513551 12.544635 41 H 11.132859 9.363529 12.047624 10.425977 11.728991 42 H 9.277115 8.527585 10.405628 9.741099 10.619150 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750289 8.194518 10.476597 9.039987 10.153750 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319196 3.301866 0.000000 34 H 9.922301 2.578393 1.778530 0.000000 35 H 8.218453 3.061681 4.287978 4.726967 0.000000 36 H 9.954860 2.501472 4.742707 4.520644 1.775697 37 H 9.050278 2.484131 4.905698 4.855744 1.774315 38 H 8.611358 4.033207 2.565755 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621861 3.489770 40 H 13.894249 4.521066 6.126065 4.663046 6.454473 41 H 12.859137 5.806981 6.570257 6.160508 5.525868 42 H 11.902104 4.726165 3.641577 2.544433 6.711300 43 H 6.626893 5.172554 4.590392 5.260761 5.933796 44 H 11.144903 6.857483 4.779710 5.184143 7.047403 45 H 4.583157 6.842917 5.942484 7.045523 6.646685 46 H 4.597876 5.562339 4.407825 5.911569 3.817259 47 H 2.673531 8.957459 7.718439 9.087712 8.140897 48 H 2.673378 8.041148 6.631966 8.262820 6.066130 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982540 4.821386 0.000000 39 H 3.131078 4.670170 2.395803 0.000000 40 H 4.963709 6.182553 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195776 7.015665 4.496994 5.225834 4.232026 43 H 6.849299 5.675190 6.556662 8.260941 9.374993 44 H 7.091289 8.242618 3.648784 4.462434 6.722091 45 H 7.969819 6.712242 7.409268 9.222954 11.206606 46 H 5.513230 4.975145 4.239861 5.852978 9.414992 47 H 9.700041 8.515752 8.756412 10.637369 13.289673 48 H 7.821456 7.238497 6.321572 7.909403 11.838712 41 42 43 44 45 41 H 0.000000 42 H 5.990826 0.000000 43 H 10.432558 7.585276 0.000000 44 H 5.411249 4.166685 9.274840 0.000000 45 H 11.589523 9.336323 2.281884 10.236928 0.000000 46 H 8.334112 7.931712 4.777183 7.398182 4.298749 47 H 13.104849 11.244272 4.716770 11.428439 2.459644 48 H 10.351438 10.132064 6.331951 8.992328 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054149779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511500833 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2400 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3666 242. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001127 -0.000001712 -0.000001372 2 9 0.000000806 -0.000001166 0.000001054 3 9 -0.000000633 0.000000897 0.000002598 4 8 -0.000000559 0.000000721 0.000000490 5 7 0.000000247 -0.000000588 0.000002398 6 7 0.000000246 -0.000000116 -0.000001285 7 7 -0.000000112 0.000000180 0.000002524 8 7 0.000000312 -0.000000435 0.000004021 9 7 -0.000000851 0.000001145 -0.000003227 10 6 0.000000030 -0.000000000 0.000000615 11 6 0.000000103 -0.000000163 -0.000000611 12 6 0.000000518 -0.000000687 0.000001160 13 6 -0.000000177 0.000000295 0.000001030 14 6 -0.000000361 0.000000525 -0.000001263 15 6 0.000000464 -0.000000618 -0.000001060 16 6 0.000000159 -0.000000336 0.000001259 17 6 -0.000000819 0.000001091 0.000001423 18 6 0.000000417 -0.000000700 -0.000001990 19 6 0.000000086 -0.000000141 0.000001793 20 6 -0.000000951 0.000001314 0.000001966 21 6 0.000000655 -0.000000879 0.000002999 22 6 0.000001159 -0.000001540 -0.000001809 23 6 -0.000000497 0.000000716 0.000002057 24 6 0.000000316 -0.000000289 -0.000002092 25 6 -0.000000288 0.000000262 0.000003591 26 6 0.000000432 -0.000000794 -0.000002749 27 6 -0.000000414 0.000000513 -0.000001732 28 6 0.000000267 -0.000000505 -0.000002722 29 6 -0.000000846 0.000000925 -0.000002225 30 6 -0.000000427 0.000000442 -0.000002698 31 6 -0.000000182 0.000000940 -0.000003187 32 1 0.000000503 -0.000000707 -0.000000557 33 1 0.000000546 -0.000000779 0.000000867 34 1 0.000000904 -0.000001325 0.000001050 35 1 -0.000000727 0.000001043 -0.000001266 36 1 -0.000000570 0.000000829 -0.000000874 37 1 -0.000000233 0.000000354 -0.000002024 38 1 -0.000000570 0.000000809 0.000001280 39 1 -0.000001113 0.000001574 0.000001303 40 1 0.000000434 -0.000000632 0.000001918 41 1 -0.000001411 0.000001972 0.000002187 42 1 0.000001015 -0.000001428 0.000002953 43 1 0.000001494 -0.000002067 -0.000002133 44 1 -0.000000530 0.000000724 0.000004085 45 1 0.000001044 -0.000001427 -0.000002965 46 1 -0.000000582 0.000000908 -0.000001382 47 1 0.000000629 -0.000000753 -0.000003459 48 1 -0.000001057 0.000001609 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004085 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000043 Search for a local minimum. Step number 251 out of a maximum of 270 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 251 DE= -3.27D-11 DEPred=-2.88D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.61967622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005056 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D13 1.94645 0.00000 0.00000 0.00002 0.00002 1.94647 D14 -2.25698 0.00000 0.00000 0.00002 0.00002 -2.25696 D15 -0.18901 0.00000 0.00000 0.00002 0.00002 -0.18898 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00001 -0.00001 -2.99361 D19 0.15651 0.00000 0.00000 -0.00001 -0.00001 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00001 0.00001 -0.93554 D31 1.22204 0.00000 0.00000 0.00001 0.00001 1.22205 D32 -3.01103 0.00000 0.00000 0.00001 0.00001 -3.01102 D33 -3.00616 0.00000 0.00000 0.00001 0.00001 -3.00614 D34 -0.84856 0.00000 0.00000 0.00001 0.00001 -0.84855 D35 1.20156 0.00000 0.00000 0.00001 0.00001 1.20157 D36 1.16988 0.00000 0.00000 0.00001 0.00001 1.16989 D37 -2.95571 0.00000 0.00000 0.00001 0.00001 -2.95570 D38 -0.90560 0.00000 0.00000 0.00001 0.00001 -0.90558 D39 1.23685 -0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 0.00000 0.00000 -0.00000 -0.00000 -0.84423 D41 -2.95443 0.00000 0.00000 -0.00000 -0.00000 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00000 -0.00000 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89726 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88566 D46 -2.96673 0.00000 0.00000 -0.00000 -0.00000 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20625 D48 -3.05633 0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 0.00000 0.00000 0.00000 0.00000 0.07416 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 0.00000 0.00001 0.00001 1.11582 D55 -0.98269 -0.00000 0.00000 0.00001 0.00001 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00001 0.00001 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00001 0.00001 -1.05331 D58 3.13138 -0.00000 0.00000 0.00001 0.00001 3.13138 D59 1.03897 -0.00000 0.00000 0.00001 0.00001 1.03897 D60 -3.12169 0.00000 0.00000 0.00001 0.00001 -3.12168 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06301 D62 -1.02941 0.00000 0.00000 0.00001 0.00001 -1.02940 D63 1.87956 0.00000 0.00000 0.00003 0.00003 1.87959 D64 -1.25061 0.00000 0.00000 0.00003 0.00003 -1.25058 D65 -2.23748 0.00000 0.00000 0.00003 0.00003 -2.23745 D66 0.91554 0.00000 0.00000 0.00003 0.00003 0.91557 D67 -0.15485 0.00000 0.00000 0.00003 0.00003 -0.15482 D68 2.99817 0.00000 0.00000 0.00003 0.00003 2.99820 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96711 0.00000 0.00000 0.00003 0.00003 -2.96708 D90 0.17656 0.00000 0.00000 0.00003 0.00003 0.17659 D91 0.18918 0.00000 0.00000 0.00004 0.00004 0.18921 D92 -2.95034 0.00000 0.00000 0.00004 0.00004 -2.95030 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02266 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.667619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634650 2.626961 2 9 0 -3.562392 -1.014970 1.752434 3 9 0 -6.953980 -0.905590 -1.479282 4 8 0 -0.769890 0.274387 -1.204664 5 7 0 -2.137315 1.986083 0.763315 6 7 0 1.555948 -1.069005 0.257762 7 7 0 -1.854298 2.696400 -0.350261 8 7 0 -3.725042 3.486027 0.631360 9 7 0 8.612453 0.930647 -1.744855 10 6 0 -1.497530 -0.216593 -0.102447 11 6 0 -0.873340 -1.583206 0.304553 12 6 0 -1.380386 0.793579 1.067020 13 6 0 -2.971694 -0.418619 -0.466270 14 6 0 -0.802362 -2.536733 -0.889497 15 6 0 0.488932 -1.406958 0.914052 16 6 0 -3.934269 -0.801743 0.468446 17 6 0 -3.417896 -0.209626 -1.772298 18 6 0 2.655404 -0.964885 1.078216 19 6 0 -5.274560 -0.971989 0.160056 20 6 0 -4.752592 -0.369377 -2.133819 21 6 0 -3.259296 2.458887 1.324965 22 6 0 2.411231 -1.234846 2.402458 23 6 0 -5.660641 -0.748155 -1.154998 24 6 0 3.942444 -0.572230 0.492008 25 6 0 -2.835208 3.584358 -0.383889 26 6 0 5.139120 -0.645872 1.221776 27 6 0 3.981892 -0.108006 -0.831999 28 6 0 6.341854 -0.258902 0.652614 29 6 0 5.179278 0.280127 -1.412941 30 6 0 6.366915 0.207678 -0.670649 31 6 0 7.604527 0.605971 -1.262758 32 1 0 -1.531704 -2.009331 1.068486 33 1 0 -0.329654 1.063301 1.196361 34 1 0 -1.763187 0.383650 2.000244 35 1 0 -0.133376 -2.135658 -1.652287 36 1 0 -1.793951 -2.674884 -1.328521 37 1 0 -0.424974 -3.511945 -0.571084 38 1 0 -0.984556 1.224215 -1.279185 39 1 0 -2.686352 0.080397 -2.518317 40 1 0 -5.988810 -1.266171 0.920348 41 1 0 -5.089237 -0.205191 -3.151698 42 1 0 -3.685135 2.036007 2.223796 43 1 0 3.094478 -1.210561 3.240052 44 1 0 -2.900035 4.327739 -1.166314 45 1 0 5.136996 -1.019528 2.240725 46 1 0 3.056220 -0.054264 -1.394916 47 1 0 7.263707 -0.320185 1.221965 48 1 0 5.202726 0.641042 -2.436246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546407 4.266724 6.301645 0.000000 5 N 4.998390 3.466341 6.049073 2.944945 0.000000 6 N 2.562184 5.332389 8.686939 3.058254 4.819683 7 N 5.870464 4.594908 6.344745 2.787848 1.350815 8 N 7.094332 4.641361 5.845267 4.734822 2.188177 9 N 9.345411 12.815744 15.676611 9.420767 11.088840 10 C 3.816035 2.888190 5.669500 1.409044 2.451663 11 C 2.840376 3.106485 6.373023 2.395640 3.814174 12 C 3.593860 2.915783 6.358913 2.408903 1.444730 13 C 4.998083 2.372173 4.137866 2.423515 2.826776 14 C 3.952690 4.112582 6.391469 2.828918 4.996975 15 C 1.749285 4.155691 7.834307 2.983373 4.293324 16 C 5.234478 1.353656 3.594869 3.737733 3.329861 17 C 6.232855 3.618451 3.615814 2.751074 3.590315 18 C 2.536819 6.254444 9.944072 4.298835 5.637157 19 C 6.553959 2.338597 2.347826 4.869083 4.353898 20 C 7.393723 4.115377 2.358401 4.140009 4.558646 21 C 5.883546 3.513159 5.730114 4.167519 1.340834 22 C 1.712618 6.012907 10.143151 5.040700 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622811 11.078320 5.079523 6.601670 25 C 7.016905 5.123133 6.190622 3.986868 2.087490 26 C 4.703081 8.725487 12.393798 6.453750 7.751379 27 C 4.966721 8.026088 10.984007 4.781687 6.661451 28 C 6.077429 9.993764 13.481186 7.369585 8.772031 29 C 6.285472 9.386888 12.191237 5.952815 7.821695 30 C 6.759672 10.293558 13.391770 7.157067 8.805731 31 C 8.184271 11.679850 14.638368 8.381180 10.045554 32 H 2.797561 2.362251 6.091834 3.311034 4.052559 33 H 3.242743 3.883171 7.410620 2.565369 2.075258 34 H 3.292191 2.292310 6.380719 3.357084 2.058581 35 H 4.400355 4.960465 6.932794 2.532554 5.180700 36 H 4.822489 3.921094 5.457016 3.124458 5.120380 37 H 3.893403 4.634329 7.088429 3.854439 5.911095 38 H 5.145730 4.566170 6.341146 0.976631 2.465990 39 H 6.426542 4.495174 4.501601 2.331553 3.834343 40 H 6.972092 2.577397 2.611474 5.841756 5.043395 41 H 8.346444 5.199761 2.600923 4.762110 5.370555 42 H 5.779757 3.089613 5.749011 4.832836 2.128672 43 H 2.449534 6.823868 11.105702 6.074036 6.612444 44 H 7.958844 6.123916 6.627228 4.579154 3.128668 45 H 4.435730 8.713082 12.650815 6.959614 8.008248 46 H 4.892906 7.391535 10.046690 3.844909 5.982791 47 H 6.781244 10.861333 14.483856 8.413129 9.690637 48 H 7.109329 9.854679 12.292003 6.109286 8.119269 6 7 8 9 10 6 N 0.000000 7 N 5.116420 0.000000 8 N 6.984035 2.255387 0.000000 9 N 7.602851 10.705870 12.821472 0.000000 10 C 3.190625 2.945204 4.382884 10.306572 0.000000 11 C 2.483552 4.439154 5.825472 10.024958 1.556564 12 C 3.570179 2.419506 3.596733 10.381824 1.549781 13 C 4.631066 3.311402 4.125358 11.732338 1.531777 14 C 3.005338 5.364982 6.865034 10.069414 2.546715 15 C 1.297479 4.891499 6.463652 8.861477 2.529085 16 C 5.500755 4.151334 4.295962 12.857687 2.570217 17 C 5.440478 3.593330 4.419249 12.084298 2.544849 18 C 1.375787 5.981887 7.792329 6.859242 4.381868 19 C 6.831896 5.041399 4.743104 14.145595 3.860762 20 C 6.782833 4.580413 4.854504 13.433755 3.839953 21 C 6.063953 2.199276 1.324018 12.357093 3.507067 22 C 2.314894 6.420818 7.942121 7.768186 4.752873 23 C 7.360570 5.196231 4.986573 14.383585 4.326882 24 C 2.448881 6.707874 8.676359 5.391769 5.483901 25 C 6.430222 1.323550 1.353589 11.829766 4.039285 26 C 3.734633 7.908854 9.797680 4.832221 6.781074 27 C 2.827773 6.492909 8.628749 4.832619 5.528843 28 C 4.870017 8.770204 10.740919 3.509773 7.875776 29 C 4.211878 7.512579 9.682142 3.509991 6.822308 30 C 5.063326 8.595622 10.690668 2.592112 7.896351 31 C 6.457772 9.729949 11.842361 1.163507 9.212512 32 H 3.327925 4.925528 5.933024 10.929881 2.141532 33 H 2.997198 2.717277 4.209214 9.414331 2.165402 34 H 4.020338 3.298786 3.917583 11.044405 2.202765 35 H 2.764028 5.292034 7.051130 9.268242 2.818817 36 H 4.039427 5.459975 6.747374 11.021181 2.763026 37 H 3.252537 6.374581 7.829937 10.138513 3.497047 38 H 3.751697 1.945940 4.034382 9.612784 1.929711 39 H 5.198543 3.498036 4.753699 11.357119 2.708861 40 H 7.576362 5.866056 5.271768 15.004205 4.724332 41 H 7.518583 5.170311 5.458722 13.820480 4.711521 42 H 6.401199 3.227051 2.154067 12.969298 3.907842 43 H 3.358744 7.255692 8.681535 7.738354 5.766004 44 H 7.142033 2.102564 2.149592 12.017168 4.873376 45 H 4.093714 8.330637 10.071037 5.636207 7.081814 46 H 2.451909 5.724565 7.913594 5.653692 4.736399 47 H 5.836860 9.731891 11.644255 3.490804 8.861382 48 H 4.845712 7.640511 9.859471 3.491151 7.146719 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905515 3.061295 0.000000 15 C 1.502776 2.891386 3.854612 2.489301 0.000000 16 C 3.163358 3.070124 1.395359 3.829235 4.486598 17 C 3.560168 3.635875 1.395881 3.610509 4.890131 18 C 3.665093 4.402263 5.860723 4.277704 2.217201 19 C 4.445808 4.370859 2.449836 4.852890 5.828855 20 C 4.740004 4.792662 2.440234 4.674407 6.151395 21 C 4.803389 2.523904 3.401659 5.991377 5.400262 22 C 3.912923 4.502696 6.154000 4.781115 2.437255 23 C 5.074037 5.063091 2.795241 5.183857 6.521674 24 C 4.924326 5.525269 6.981919 5.317990 3.577937 25 C 5.570152 3.465558 4.006150 6.469610 6.135780 26 C 6.153825 6.678317 8.287729 6.582859 4.722096 27 C 5.200119 5.759614 6.970121 5.365734 4.115427 28 C 7.343973 7.804642 9.381876 7.655485 5.970182 29 C 6.561705 7.031574 8.235458 6.632398 5.500954 30 C 7.521939 7.961372 9.361818 7.679728 6.298334 31 C 8.895121 9.283949 10.655544 8.982855 7.708571 32 H 1.094815 2.806992 2.638070 2.154946 2.114161 33 H 2.845156 1.092482 3.455547 4.187422 2.617625 34 H 2.745126 1.088800 2.861436 4.219292 3.075408 35 H 2.163787 4.186895 3.522912 1.090987 2.739409 36 H 2.169382 4.235550 2.687245 1.093196 3.442140 37 H 2.165134 4.704650 4.008170 1.093090 2.733463 38 H 3.225246 2.418017 2.703415 3.785470 3.728878 39 H 3.744754 3.881857 2.131041 3.612733 4.906711 40 H 5.162145 5.049916 3.426957 5.638183 6.479275 41 H 5.623024 5.705322 3.426524 5.378749 7.006465 42 H 4.968741 2.862451 3.710882 6.238023 5.567071 43 H 4.949706 5.363119 7.152792 5.830718 3.498244 44 H 6.419518 4.448303 4.798241 7.183163 6.978523 45 H 6.339608 6.865945 8.569700 6.883035 4.849192 46 H 4.546130 5.144263 6.109901 4.615924 3.708380 47 H 8.285433 8.716928 10.374164 8.627447 6.868294 48 H 7.026936 7.458787 8.474953 6.967910 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619836 6.751357 0.000000 19 C 1.385809 2.786106 7.982945 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438158 4.091352 6.838624 4.145988 4.710860 22 C 6.647809 7.242816 1.373360 8.010547 8.523333 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880092 7.709291 1.467750 9.231640 9.085140 25 C 4.601336 4.081852 7.278749 5.196789 4.729760 26 C 9.105943 9.076194 2.508231 10.472742 10.449040 27 C 8.052207 7.459983 2.478453 9.349467 8.834832 28 C 10.292099 10.056607 3.777494 11.648699 11.439543 29 C 9.368394 8.618607 3.758438 10.645414 9.979156 30 C 10.413014 9.855470 4.267171 11.730543 11.230195 31 C 11.752554 11.064295 5.695749 13.053170 12.426119 32 H 2.755111 3.855737 4.315419 3.988771 4.828905 33 H 4.123288 4.468838 3.610827 5.446873 5.718832 34 H 2.909495 4.161983 4.710906 4.189724 5.156943 35 H 4.552321 3.809471 4.074758 5.574090 4.968780 36 H 3.364328 2.985235 5.339779 4.150945 3.836329 37 H 4.554225 4.615821 4.323938 5.523081 5.571907 38 H 3.982403 2.867090 4.857861 5.029798 4.179477 39 H 3.355029 1.084350 6.523957 3.870403 2.149298 40 H 2.154308 3.869912 8.650903 1.083854 3.414734 41 H 3.846462 2.167060 8.857132 3.404415 1.084604 42 H 3.346065 4.591628 7.107752 3.979113 5.090594 43 H 7.566519 8.278679 2.219612 8.920991 9.547910 44 H 5.482123 4.606852 7.994541 5.956907 5.141102 45 H 9.245337 9.484011 2.740932 10.617530 10.833433 46 H 7.273086 6.486966 2.665758 8.524204 7.850020 47 H 11.233627 11.093894 4.655401 12.600026 12.476183 48 H 9.695542 8.687898 4.628098 10.914036 10.011032 21 22 23 24 25 21 C 0.000000 22 C 6.852703 0.000000 23 C 4.711878 8.834449 0.000000 24 C 7.857897 2.536433 9.744887 0.000000 25 C 2.089669 7.649418 5.229565 7.998812 0.000000 26 C 8.954528 3.030227 11.058677 1.403573 9.168583 27 C 7.979739 3.768084 9.669154 1.403586 7.765771 28 C 10.001026 4.411827 12.147704 2.425106 10.003172 29 C 9.135242 4.951211 10.891636 2.425922 8.729770 30 C 10.085353 5.212705 12.075194 2.799658 9.806287 31 C 11.320435 6.617607 13.334539 4.228263 10.891798 32 H 4.797430 4.233917 4.856188 5.688927 5.924346 33 H 3.247615 3.774732 6.101613 4.628380 3.889823 34 H 2.645931 4.495229 5.140688 5.978521 4.132535 35 H 6.304383 4.871083 5.720412 4.863601 6.451923 36 H 5.961865 5.803230 4.323619 6.375085 6.415189 37 H 6.875989 4.697999 5.949092 5.370887 7.496785 38 H 3.671575 5.579682 5.076558 5.535311 3.129975 39 H 4.555908 7.206195 3.375134 7.309508 4.105567 40 H 4.635733 8.529849 2.164046 9.964679 5.930756 41 H 5.521460 9.389669 2.146654 9.745901 5.205967 42 H 1.080770 6.920700 4.803169 8.245117 3.149570 43 H 7.583063 1.081193 9.807262 2.945889 8.443066 44 H 3.134987 8.478682 5.778042 8.577835 1.081206 45 H 9.134314 2.739035 11.322258 2.164496 9.572899 46 H 7.321163 4.028627 8.747726 2.148060 6.997905 47 H 10.884275 5.077075 13.148075 3.409861 10.945881 48 H 9.437006 5.892746 11.026522 3.411013 8.802480 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810463 6.134054 8.076501 7.512415 8.386174 33 H 5.729695 4.906692 6.822969 6.145743 7.004417 34 H 7.021949 6.424115 8.241400 7.736819 8.559392 35 H 6.186995 4.660437 7.124843 5.841026 6.979156 36 H 7.660834 6.340013 8.715113 7.573978 8.679960 37 H 6.510596 5.574527 7.607213 6.818810 7.744370 38 H 6.873968 5.161433 7.720607 6.237150 7.446327 39 H 8.703664 6.880744 9.574885 7.945431 9.240764 40 H 11.149280 10.189551 12.374633 11.513533 12.544618 41 H 11.132869 9.363537 12.047636 10.425987 11.729002 42 H 9.277068 8.527483 10.405562 9.740985 10.619054 43 H 2.927946 4.311001 4.259805 5.312145 5.292810 44 H 9.750272 8.194420 10.476559 9.039872 10.153667 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784949 0.000000 33 H 8.319113 3.301870 0.000000 34 H 9.922231 2.578394 1.778530 0.000000 35 H 8.218479 3.061680 4.287966 4.726963 0.000000 36 H 9.954884 2.501475 4.742702 4.520647 1.775697 37 H 9.050333 2.484128 4.905693 4.855739 1.774316 38 H 8.611320 4.033207 2.565759 3.473827 3.486037 39 H 10.380503 4.308751 4.507655 4.621859 3.489784 40 H 13.894231 4.521064 6.126064 4.663043 6.454499 41 H 12.859149 5.806972 6.570261 6.160507 5.525894 42 H 11.901996 4.726179 3.641570 2.544433 6.711319 43 H 6.626886 5.172552 4.590403 5.260755 5.933786 44 H 11.144805 6.857487 4.779712 5.184144 7.047416 45 H 4.583159 6.842910 5.942485 7.045514 6.646661 46 H 4.597876 5.562346 4.407699 5.911478 3.817324 47 H 2.673531 8.957457 7.718408 9.087680 8.140891 48 H 2.673378 8.041155 6.631845 8.262726 6.066188 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982528 4.821385 0.000000 39 H 3.131064 4.670167 2.395804 0.000000 40 H 4.963740 6.182567 6.006873 4.954178 0.000000 41 H 4.503584 6.272921 4.732644 2.501318 4.303077 42 H 6.195807 7.015680 4.497001 5.225860 4.232053 43 H 6.849295 5.675180 6.556688 8.260955 9.374979 44 H 7.091295 8.242625 3.648789 4.462453 6.722092 45 H 7.969802 6.712222 7.409288 9.222965 11.206595 46 H 5.513277 4.975236 4.239785 5.852973 9.414973 47 H 9.700040 8.515761 8.756413 10.637380 13.289660 48 H 7.821503 7.238587 6.321498 7.909400 11.838693 41 42 43 44 45 41 H 0.000000 42 H 5.990861 0.000000 43 H 10.432566 7.585257 0.000000 44 H 5.411267 4.166685 9.274859 0.000000 45 H 11.589531 9.336304 2.281891 10.236945 0.000000 46 H 8.334119 7.931594 4.777176 7.398053 4.298749 47 H 13.104862 11.244219 4.716770 11.428418 2.459645 48 H 10.351449 10.131929 6.331943 8.992174 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628218 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059056028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516407819 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3399 3140. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001479 -0.000001692 -0.000001231 2 9 0.000000934 -0.000001136 0.000000970 3 9 -0.000000622 0.000000924 0.000002550 4 8 -0.000000558 0.000000949 0.000000787 5 7 0.000000429 -0.000000228 0.000001799 6 7 -0.000000179 -0.000000464 -0.000001393 7 7 -0.000000257 0.000000243 0.000002651 8 7 -0.000000113 -0.000000549 0.000003799 9 7 -0.000000648 0.000001123 -0.000003285 10 6 -0.000000218 0.000000300 0.000000378 11 6 0.000000327 -0.000000541 -0.000000553 12 6 0.000000277 -0.000000856 0.000001063 13 6 -0.000000121 0.000000209 0.000001510 14 6 -0.000000411 0.000000775 -0.000001111 15 6 0.000000258 -0.000000416 -0.000001513 16 6 0.000000446 -0.000000259 0.000001136 17 6 -0.000000768 0.000001148 0.000001380 18 6 0.000000949 -0.000000504 -0.000001324 19 6 -0.000000120 -0.000000147 0.000001596 20 6 -0.000000894 0.000001344 0.000001844 21 6 0.000000480 -0.000000693 0.000003358 22 6 0.000000992 -0.000001505 -0.000002033 23 6 -0.000000593 0.000000567 0.000002330 24 6 -0.000000021 -0.000000390 -0.000002215 25 6 0.000000516 -0.000000075 0.000003612 26 6 0.000000506 -0.000000726 -0.000002703 27 6 -0.000000271 0.000000432 -0.000001597 28 6 0.000000514 -0.000000170 -0.000003536 29 6 -0.000000330 0.000000973 -0.000002118 30 6 -0.000000198 0.000000335 -0.000002506 31 6 -0.000000984 0.000000808 -0.000002871 32 1 0.000000435 -0.000000739 -0.000000565 33 1 0.000000546 -0.000000830 0.000000780 34 1 0.000000961 -0.000001219 0.000001170 35 1 -0.000000741 0.000001009 -0.000001297 36 1 -0.000000613 0.000000805 -0.000000917 37 1 -0.000000199 0.000000292 -0.000002056 38 1 -0.000000563 0.000000717 0.000001200 39 1 -0.000001173 0.000001611 0.000001220 40 1 0.000000462 -0.000000631 0.000001901 41 1 -0.000001375 0.000001974 0.000002240 42 1 0.000000957 -0.000001618 0.000003166 43 1 0.000001388 -0.000002107 -0.000002166 44 1 -0.000000598 0.000000701 0.000004174 45 1 0.000001039 -0.000001408 -0.000002919 46 1 -0.000000705 0.000000893 -0.000001413 47 1 0.000000457 -0.000000750 -0.000003494 48 1 -0.000001080 0.000001519 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004174 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000106 Search for a local minimum. Step number 252 out of a maximum of 270 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 252 DE= -1.32D-11 DEPred=-1.67D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.23174259D-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: 0.33897 0.66103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003280 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 -0.00000 0.00000 -0.00000 2.69967 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 -0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.594491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634611 2.626968 2 9 0 -3.562398 -1.014990 1.752424 3 9 0 -6.953966 -0.905607 -1.479314 4 8 0 -0.769887 0.274417 -1.204641 5 7 0 -2.137341 1.986085 0.763341 6 7 0 1.555956 -1.068999 0.257762 7 7 0 -1.854317 2.696416 -0.350224 8 7 0 -3.725090 3.486003 0.631373 9 7 0 8.612473 0.930579 -1.744883 10 6 0 -1.497532 -0.216579 -0.102434 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380404 0.793584 1.067042 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802353 -2.536709 -0.889501 15 6 0 0.488937 -1.406940 0.914054 16 6 0 -3.934270 -0.801754 0.468435 17 6 0 -3.417886 -0.209609 -1.772298 18 6 0 2.655411 -0.964870 1.078217 19 6 0 -5.274557 -0.972008 0.160035 20 6 0 -4.752578 -0.369368 -2.133830 21 6 0 -3.259339 2.458866 1.324978 22 6 0 2.411235 -1.234813 2.402462 23 6 0 -5.660631 -0.748164 -1.155019 24 6 0 3.942453 -0.572230 0.492004 25 6 0 -2.835240 3.584358 -0.383860 26 6 0 5.139125 -0.645846 1.221781 27 6 0 3.981907 -0.108047 -0.832017 28 6 0 6.341862 -0.258893 0.652612 29 6 0 5.179295 0.280068 -1.412966 30 6 0 6.366929 0.207645 -0.670666 31 6 0 7.604543 0.605920 -1.262781 32 1 0 -1.531696 -2.009326 1.068487 33 1 0 -0.329675 1.063314 1.196391 34 1 0 -1.763207 0.383646 2.000261 35 1 0 -0.133373 -2.135623 -1.652291 36 1 0 -1.793943 -2.674865 -1.328522 37 1 0 -0.424955 -3.511920 -0.571097 38 1 0 -0.984559 1.224244 -1.279156 39 1 0 -2.686340 0.080429 -2.518310 40 1 0 -5.988809 -1.266204 0.920319 41 1 0 -5.089219 -0.205174 -3.151710 42 1 0 -3.685185 2.035969 2.223798 43 1 0 3.094479 -1.210521 3.240057 44 1 0 -2.900067 4.327746 -1.166278 45 1 0 5.136997 -1.019468 2.240742 46 1 0 3.056238 -0.054325 -1.394941 47 1 0 7.263712 -0.320155 1.221970 48 1 0 5.202748 0.640951 -2.436282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546389 4.266723 6.301645 0.000000 5 N 4.998372 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819708 7 N 5.870441 4.594910 6.344749 2.787848 1.350815 8 N 7.094317 4.641353 5.845244 4.734813 2.188177 9 N 9.345412 12.815767 15.676611 9.420779 11.088903 10 C 3.816025 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814175 12 C 3.593843 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952700 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155696 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254456 9.944074 4.298830 5.637176 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513151 5.730096 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040685 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622826 11.078320 5.079524 6.601704 25 C 7.016884 5.123130 6.190614 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751399 27 C 4.966721 8.026108 10.984007 4.781702 6.661512 28 C 6.077430 9.993780 13.481186 7.369585 8.772061 29 C 6.285473 9.386910 12.191237 5.952831 7.821762 30 C 6.759673 10.293577 13.391769 7.157076 8.805784 31 C 8.184272 11.679871 14.638367 8.381191 10.045612 32 H 2.797564 2.362250 6.091838 3.311034 4.052557 33 H 3.242719 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292312 6.380721 3.357084 2.058581 35 H 4.400366 4.960455 6.932773 2.532555 5.180698 36 H 4.822496 3.921078 5.457001 3.124469 5.120378 37 H 3.893421 4.634324 7.088421 3.854440 5.911095 38 H 5.145709 4.566169 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043394 41 H 8.346441 5.199761 2.600923 4.762112 5.370551 42 H 5.779749 3.089599 5.748986 4.832828 2.128672 43 H 2.449532 6.823877 11.105705 6.074019 6.612439 44 H 7.958821 6.123914 6.627222 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959604 8.008249 46 H 4.892907 7.391558 10.046691 3.844934 5.982868 47 H 6.781244 10.861346 14.483855 8.413125 9.690659 48 H 7.109330 9.854704 12.292003 6.109309 8.119352 6 7 8 9 10 6 N 0.000000 7 N 5.116440 0.000000 8 N 6.984059 2.255388 0.000000 9 N 7.602850 10.705930 12.821554 0.000000 10 C 3.190635 2.945205 4.382876 10.306590 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570204 2.419505 3.596732 10.381872 1.549781 13 C 4.631070 3.311403 4.125342 11.732349 1.531776 14 C 3.005329 5.364983 6.865021 10.069394 2.546714 15 C 1.297479 4.891500 6.463655 8.861477 2.529085 16 C 5.500761 4.151337 4.295947 12.857702 2.570216 17 C 5.440478 3.593331 4.419226 12.084300 2.544849 18 C 1.375787 5.981898 7.792351 6.859242 4.381873 19 C 6.831900 5.041403 4.743087 14.145605 3.860762 20 C 6.782831 4.580415 4.854479 13.433753 3.839953 21 C 6.063979 2.199277 1.324018 12.357168 3.507060 22 C 2.314894 6.420808 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986551 14.383588 4.326882 24 C 2.448881 6.707901 8.676399 5.391770 5.483911 25 C 6.430242 1.323550 1.353589 11.829838 4.039280 26 C 3.734634 7.908865 9.797707 4.832221 6.781079 27 C 2.827771 6.492969 8.628819 4.832619 5.528863 28 C 4.870018 8.770226 10.740960 3.509772 7.875784 29 C 4.211877 7.512646 9.682222 3.509991 6.822329 30 C 5.063325 8.595670 10.690734 2.592111 7.896366 31 C 6.457772 9.730003 11.842436 1.163507 9.212529 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997230 2.717273 4.209217 9.414389 2.165401 34 H 4.020363 3.298785 3.917583 11.044454 2.202766 35 H 2.764023 5.292034 7.051116 9.268225 2.818814 36 H 4.039421 5.459979 6.747357 11.021164 2.763028 37 H 3.252519 6.374582 7.829927 10.138475 3.497047 38 H 3.751706 1.945940 4.034375 9.612812 1.929712 39 H 5.198542 3.498035 4.753677 11.357118 2.708862 40 H 7.576367 5.866060 5.271754 15.004218 4.724331 41 H 7.518579 5.170313 5.458695 13.820472 4.711520 42 H 6.401225 3.227051 2.154068 12.969375 3.907832 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017241 4.873372 45 H 4.093717 8.330628 10.071044 5.636206 7.081814 46 H 2.451905 5.724645 7.913677 5.653692 4.736425 47 H 5.836861 9.731904 11.644287 3.490803 8.861387 48 H 4.845709 7.640598 9.859570 3.491152 7.146744 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402282 5.860726 4.277700 2.217202 19 C 4.445807 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502695 6.153998 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525298 6.981925 5.317980 3.577938 25 C 5.570149 3.465557 4.006143 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582859 4.722097 27 C 5.200117 5.759665 6.970133 5.365710 4.115425 28 C 7.343974 7.804668 9.381880 7.655479 5.970183 29 C 6.561703 7.031628 8.235470 6.632372 5.500953 30 C 7.521939 7.961414 9.361827 7.679712 6.298334 31 C 8.895120 9.283995 10.655554 8.982837 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090986 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339612 6.865948 8.569700 6.883046 4.849195 46 H 4.546126 5.144327 6.109916 4.615888 3.708377 47 H 8.285435 8.716947 10.374166 8.627446 6.868296 48 H 7.026932 7.458851 8.474968 6.967876 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438144 4.091334 6.838649 4.145973 4.710841 22 C 6.647813 7.242811 1.373360 8.010552 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880101 7.709290 1.467750 9.231647 9.085137 25 C 4.601331 4.081841 7.278763 5.196784 4.729749 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052220 7.459985 2.478453 9.349477 8.834831 28 C 10.292108 10.056605 3.777494 11.648706 11.439539 29 C 9.368408 8.618610 3.758438 10.645424 9.979154 30 C 10.413027 9.855471 4.267171 11.730552 11.230193 31 C 11.752568 11.064296 5.695749 13.053179 12.426116 32 H 2.755113 3.855743 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610850 5.446873 5.718830 34 H 2.909498 4.161985 4.710928 4.189727 5.156945 35 H 4.552307 3.809456 4.074758 5.574073 4.968762 36 H 3.364313 2.985233 5.339777 4.150928 3.836322 37 H 4.554219 4.615818 4.323928 5.523074 5.571902 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650911 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346044 4.591607 7.107781 3.979089 5.090569 43 H 7.566524 8.278673 2.219612 8.920997 9.547906 44 H 5.482119 4.606841 7.994553 5.956904 5.141092 45 H 9.245342 9.484007 2.740933 10.617535 10.833430 46 H 7.273102 6.486971 2.665758 8.524215 7.850021 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695559 8.687903 4.628098 10.914047 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852710 0.000000 23 C 4.711861 8.834450 0.000000 24 C 7.857938 2.536434 9.744888 0.000000 25 C 2.089669 7.649412 5.229557 7.998843 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168599 27 C 7.979806 3.768085 9.669158 1.403586 7.765835 28 C 10.001067 4.411828 12.147705 2.425106 10.003202 29 C 9.135318 4.951213 10.891639 2.425923 8.729844 30 C 10.085416 5.212707 12.075196 2.799659 9.806343 31 C 11.320505 6.617609 13.334541 4.228263 10.891863 32 H 4.797423 4.233918 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628417 3.889822 34 H 2.645932 4.495235 5.140691 5.978552 4.132535 35 H 6.304373 4.871089 5.720393 4.863595 6.451913 36 H 5.961849 5.803233 4.323605 6.375078 6.415182 37 H 6.875981 4.698004 5.949084 5.370867 7.496779 38 H 3.671570 5.579668 5.076559 5.535320 3.129970 39 H 4.555892 7.206187 3.375134 7.309504 4.105553 40 H 4.635720 8.529857 2.164046 9.964688 5.930753 41 H 5.521440 9.389663 2.146654 9.745895 5.205954 42 H 1.080770 6.920713 4.803144 8.245161 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443057 44 H 3.134987 8.478673 5.778036 8.577863 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572895 46 H 7.321242 4.028629 8.747730 2.148060 6.997986 47 H 10.884308 5.077076 13.148076 3.409862 10.945901 48 H 9.437097 5.892748 11.026526 3.411013 8.802575 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729716 4.906757 6.823000 6.145809 7.004468 34 H 7.021970 6.424164 8.241429 7.736871 8.559435 35 H 6.186999 4.660412 7.124841 5.841000 6.979142 36 H 7.660835 6.339993 8.715109 7.573956 8.679946 37 H 6.510590 5.574483 7.607198 6.818764 7.744338 38 H 6.873968 5.161465 7.720613 6.237185 7.446349 39 H 8.703658 6.880743 9.574880 7.945430 9.240761 40 H 11.149288 10.189562 12.374642 11.513545 12.544629 41 H 11.132862 9.363532 12.047628 10.425980 11.728994 42 H 9.277102 8.527550 10.405608 9.741060 10.619119 43 H 2.927946 4.311004 4.259807 5.312149 5.292813 44 H 9.750285 8.194483 10.476586 9.039947 10.153722 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319168 3.301868 0.000000 34 H 9.922277 2.578394 1.778530 0.000000 35 H 8.218462 3.061681 4.287974 4.726966 0.000000 36 H 9.954869 2.501473 4.742705 4.520645 1.775697 37 H 9.050297 2.484130 4.905697 4.855742 1.774315 38 H 8.611345 4.033207 2.565756 3.473827 3.486037 39 H 10.380500 4.308757 4.507653 4.621861 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454482 41 H 12.859141 5.806977 6.570258 6.160509 5.525875 42 H 11.902069 4.726168 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260758 5.933794 44 H 11.144870 6.857484 4.779711 5.184143 7.047407 45 H 4.583158 6.842914 5.942487 7.045521 6.646676 46 H 4.597876 5.562342 4.407780 5.911536 3.817283 47 H 2.673531 8.957459 7.718431 9.087702 8.140895 48 H 2.673378 8.041151 6.631923 8.262786 6.066152 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821386 0.000000 39 H 3.131072 4.670168 2.395804 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303077 42 H 6.195784 7.015669 4.496995 5.225841 4.232031 43 H 6.849298 5.675187 6.556670 8.260945 9.374988 44 H 7.091290 8.242620 3.648785 4.462440 6.722090 45 H 7.969813 6.712233 7.409276 9.222958 11.206603 46 H 5.513248 4.975178 4.239833 5.852976 9.414985 47 H 9.700040 8.515754 8.756414 10.637373 13.289669 48 H 7.821474 7.238529 6.321545 7.909401 11.838705 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585270 0.000000 44 H 5.411255 4.166685 9.274846 0.000000 45 H 11.589525 9.336320 2.281888 10.236937 0.000000 46 H 8.334114 7.931670 4.777180 7.398135 4.298749 47 H 13.104854 11.244258 4.716771 11.428435 2.459644 48 H 10.351441 10.132017 6.331948 8.992273 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056517947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513869150 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2255 2130. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2510 969. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001045 -0.000001753 -0.000001292 2 9 0.000000833 -0.000001155 0.000001004 3 9 -0.000000584 0.000000905 0.000002608 4 8 -0.000000535 0.000000752 0.000000580 5 7 0.000000431 -0.000000595 0.000002300 6 7 0.000000052 -0.000000221 -0.000001107 7 7 -0.000000153 0.000000233 0.000002448 8 7 0.000000406 -0.000000478 0.000003858 9 7 -0.000000656 0.000001202 -0.000003313 10 6 0.000000079 0.000000066 0.000000503 11 6 0.000000249 -0.000000255 -0.000000480 12 6 0.000000488 -0.000000767 0.000001129 13 6 -0.000000089 0.000000306 0.000001140 14 6 -0.000000363 0.000000580 -0.000001221 15 6 0.000000600 -0.000000512 -0.000001320 16 6 0.000000162 -0.000000378 0.000001433 17 6 -0.000000943 0.000001108 0.000001237 18 6 0.000000453 -0.000000638 -0.000002102 19 6 0.000000001 -0.000000137 0.000001706 20 6 -0.000000962 0.000001307 0.000002008 21 6 0.000000421 -0.000000703 0.000003069 22 6 0.000001188 -0.000001517 -0.000001890 23 6 -0.000000490 0.000000716 0.000002016 24 6 0.000000206 -0.000000312 -0.000002126 25 6 -0.000000290 0.000000231 0.000003730 26 6 0.000000517 -0.000000769 -0.000002750 27 6 -0.000000331 0.000000523 -0.000001753 28 6 0.000000346 -0.000000362 -0.000003109 29 6 -0.000000581 0.000000923 -0.000002067 30 6 -0.000000148 0.000000496 -0.000002772 31 6 -0.000000949 0.000000706 -0.000002829 32 1 0.000000466 -0.000000710 -0.000000574 33 1 0.000000549 -0.000000779 0.000000847 34 1 0.000000890 -0.000001308 0.000001106 35 1 -0.000000728 0.000001038 -0.000001280 36 1 -0.000000600 0.000000821 -0.000000892 37 1 -0.000000232 0.000000350 -0.000002034 38 1 -0.000000593 0.000000789 0.000001263 39 1 -0.000001102 0.000001581 0.000001300 40 1 0.000000440 -0.000000632 0.000001928 41 1 -0.000001385 0.000001969 0.000002227 42 1 0.000001016 -0.000001494 0.000003032 43 1 0.000001519 -0.000002080 -0.000002057 44 1 -0.000000522 0.000000677 0.000004130 45 1 0.000001035 -0.000001438 -0.000002931 46 1 -0.000000595 0.000000904 -0.000001369 47 1 0.000000538 -0.000000770 -0.000003459 48 1 -0.000001096 0.000001579 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004130 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000047 Search for a local minimum. Step number 253 out of a maximum of 270 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 253 DE= -2.64D-11 DEPred=-3.59D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.33631706D-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: 0.71250 0.28750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 -0.00000 0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 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-0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 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 0.000010 0.000004 NO Predicted change in Energy=-5.060559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634620 2.626967 2 9 0 -3.562397 -1.014983 1.752428 3 9 0 -6.953969 -0.905603 -1.479306 4 8 0 -0.769887 0.274409 -1.204646 5 7 0 -2.137334 1.986085 0.763334 6 7 0 1.555954 -1.069002 0.257763 7 7 0 -1.854311 2.696412 -0.350234 8 7 0 -3.725078 3.486008 0.631366 9 7 0 8.612467 0.930598 -1.744875 10 6 0 -1.497531 -0.216583 -0.102437 11 6 0 -0.873336 -1.583195 0.304557 12 6 0 -1.380399 0.793583 1.067036 13 6 0 -2.971692 -0.418614 -0.466269 14 6 0 -0.802356 -2.536716 -0.889499 15 6 0 0.488936 -1.406945 0.914054 16 6 0 -3.934269 -0.801750 0.468438 17 6 0 -3.417888 -0.209614 -1.772298 18 6 0 2.655409 -0.964874 1.078217 19 6 0 -5.274558 -0.972003 0.160040 20 6 0 -4.752581 -0.369371 -2.133827 21 6 0 -3.259328 2.458871 1.324972 22 6 0 2.411234 -1.234821 2.402461 23 6 0 -5.660633 -0.748162 -1.155014 24 6 0 3.942450 -0.572231 0.492004 25 6 0 -2.835231 3.584357 -0.383869 26 6 0 5.139124 -0.645858 1.221778 27 6 0 3.981902 -0.108032 -0.832011 28 6 0 6.341860 -0.258900 0.652610 29 6 0 5.179289 0.280089 -1.412958 30 6 0 6.366925 0.207654 -0.670662 31 6 0 7.604538 0.605934 -1.262775 32 1 0 -1.531699 -2.009327 1.068488 33 1 0 -0.329670 1.063311 1.196383 34 1 0 -1.763202 0.383648 2.000257 35 1 0 -0.133375 -2.135633 -1.652289 36 1 0 -1.793946 -2.674871 -1.328520 37 1 0 -0.424961 -3.511927 -0.571092 38 1 0 -0.984558 1.224236 -1.279163 39 1 0 -2.686342 0.080419 -2.518312 40 1 0 -5.988809 -1.266194 0.920327 41 1 0 -5.089222 -0.205180 -3.151707 42 1 0 -3.685174 2.035978 2.223795 43 1 0 3.094479 -1.210530 3.240055 44 1 0 -2.900058 4.327743 -1.166290 45 1 0 5.136998 -1.019492 2.240734 46 1 0 3.056232 -0.054301 -1.394931 47 1 0 7.263712 -0.320171 1.221965 48 1 0 5.202740 0.640984 -2.436269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546393 4.266723 6.301645 0.000000 5 N 4.998377 3.466340 6.049071 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819702 7 N 5.870446 4.594910 6.344748 2.787847 1.350815 8 N 7.094322 4.641354 5.845248 4.734814 2.188177 9 N 9.345411 12.815760 15.676609 9.420775 11.088885 10 C 3.816027 2.888189 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112575 6.391459 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293327 16 C 5.234479 1.353656 3.594869 3.737733 3.329859 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254453 9.944073 4.298830 5.637171 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513151 5.730099 4.167513 1.340834 22 C 1.712618 6.012915 10.143152 5.040688 5.809513 23 C 7.505220 3.595414 1.342636 4.996749 4.854873 24 C 3.975863 7.622823 11.078319 5.079523 6.601695 25 C 7.016889 5.123130 6.190616 3.986863 2.087489 26 C 4.703081 8.725498 12.393798 6.453746 7.751396 27 C 4.966721 8.026103 10.984006 4.781696 6.661493 28 C 6.077429 9.993776 13.481186 7.369584 8.772055 29 C 6.285472 9.386903 12.191236 5.952825 7.821742 30 C 6.759673 10.293572 13.391768 7.157072 8.805769 31 C 8.184271 11.679865 14.638366 8.381186 10.045596 32 H 2.797564 2.362251 6.091837 3.311034 4.052558 33 H 3.242725 3.883171 7.410619 2.565366 2.075257 34 H 3.292182 2.292311 6.380721 3.357084 2.058581 35 H 4.400363 4.960457 6.932777 2.532554 5.180698 36 H 4.822494 3.921082 5.457003 3.124467 5.120378 37 H 3.893417 4.634326 7.088422 3.854440 5.911095 38 H 5.145714 4.566169 6.341147 0.976631 2.465989 39 H 6.426537 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043394 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779752 3.089600 5.748990 4.832829 2.128672 43 H 2.449533 6.823875 11.105704 6.074022 6.612440 44 H 7.958827 6.123914 6.627223 4.579150 3.128667 45 H 4.435731 8.713090 12.650816 6.959606 8.008253 46 H 4.892906 7.391551 10.046689 3.844925 5.982843 47 H 6.781244 10.861344 14.483855 8.413126 9.690656 48 H 7.109329 9.854696 12.292001 6.109300 8.119325 6 7 8 9 10 6 N 0.000000 7 N 5.116434 0.000000 8 N 6.984053 2.255388 0.000000 9 N 7.602850 10.705912 12.821531 0.000000 10 C 3.190632 2.945205 4.382877 10.306585 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570198 2.419505 3.596732 10.381858 1.549781 13 C 4.631069 3.311403 4.125345 11.732345 1.531776 14 C 3.005332 5.364983 6.865023 10.069400 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500760 4.151336 4.295949 12.857697 2.570216 17 C 5.440477 3.593331 4.419230 12.084298 2.544849 18 C 1.375787 5.981894 7.792346 6.859242 4.381871 19 C 6.831899 5.041402 4.743089 14.145601 3.860762 20 C 6.782831 4.580415 4.854483 13.433752 3.839953 21 C 6.063973 2.199277 1.324018 12.357148 3.507061 22 C 2.314894 6.420810 7.942124 7.768186 4.752870 23 C 7.360570 5.196234 4.986554 14.383585 4.326882 24 C 2.448881 6.707893 8.676389 5.391769 5.483908 25 C 6.430237 1.323550 1.353589 11.829817 4.039281 26 C 3.734633 7.908863 9.797703 4.832220 6.781078 27 C 2.827772 6.492949 8.628797 4.832619 5.528856 28 C 4.870017 8.770221 10.740951 3.509771 7.875782 29 C 4.211878 7.512625 9.682197 3.509991 6.822322 30 C 5.063325 8.595656 10.690716 2.592111 7.896362 31 C 6.457772 9.729987 11.842415 1.163507 9.212523 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997222 2.717273 4.209217 9.414373 2.165401 34 H 4.020357 3.298785 3.917584 11.044440 2.202766 35 H 2.764024 5.292034 7.051118 9.268230 2.818815 36 H 4.039423 5.459978 6.747359 11.021170 2.763028 37 H 3.252523 6.374582 7.829928 10.138486 3.497047 38 H 3.751703 1.945940 4.034376 9.612803 1.929711 39 H 5.198541 3.498036 4.753681 11.357116 2.708862 40 H 7.576366 5.866059 5.271755 15.004214 4.724331 41 H 7.518579 5.170313 5.458700 13.820472 4.711520 42 H 6.401219 3.227051 2.154068 12.969355 3.907834 43 H 3.358744 7.255680 8.681538 7.738356 5.765999 44 H 7.142045 2.102564 2.149592 12.017219 4.873372 45 H 4.093715 8.330634 10.071048 5.636205 7.081814 46 H 2.451907 5.724617 7.913649 5.653692 4.736416 47 H 5.836860 9.731902 11.644283 3.490803 8.861386 48 H 4.845710 7.640569 9.859538 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061290 0.000000 15 C 1.502776 2.891391 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829227 4.486600 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665093 4.402277 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449836 4.852880 5.828857 20 C 4.740003 4.792661 2.440234 4.674400 6.151393 21 C 4.803385 2.523904 3.401647 5.991368 5.400266 22 C 3.912923 4.502695 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183847 6.521674 24 C 4.924325 5.525291 6.981923 5.317983 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153825 6.678332 8.287730 6.582858 4.722097 27 C 5.200118 5.759649 6.970128 5.365718 4.115426 28 C 7.343974 7.804663 9.381879 7.655480 5.970183 29 C 6.561704 7.031612 8.235466 6.632381 5.500953 30 C 7.521939 7.961403 9.361824 7.679716 6.298334 31 C 8.895120 9.283982 10.655550 8.982842 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617630 34 H 2.745129 1.088800 2.861437 4.219294 3.075416 35 H 2.163787 4.186897 3.522902 1.090986 2.739411 36 H 2.169382 4.235550 2.687240 1.093196 3.442140 37 H 2.165134 4.704651 4.008168 1.093090 2.733463 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744756 3.881857 2.131041 3.612732 4.906708 40 H 5.162144 5.049916 3.426957 5.638172 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862451 3.710866 6.238010 5.567076 43 H 4.949706 5.363116 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339610 6.865951 8.569701 6.883041 4.849194 46 H 4.546128 5.144306 6.109910 4.615902 3.708378 47 H 8.285434 8.716944 10.374166 8.627445 6.868295 48 H 7.026934 7.458831 8.474962 6.967887 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982949 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091337 6.838643 4.145975 4.710844 22 C 6.647813 7.242812 1.373360 8.010551 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880098 7.709289 1.467749 9.231644 9.085137 25 C 4.601331 4.081843 7.278759 5.196784 4.729751 26 C 9.105948 9.076192 2.508231 10.472747 10.449036 27 C 8.052216 7.459983 2.478453 9.349474 8.834829 28 C 10.292106 10.056604 3.777494 11.648704 11.439539 29 C 9.368403 8.618607 3.758438 10.645421 9.979153 30 C 10.413023 9.855469 4.267171 11.730549 11.230192 31 C 11.752563 11.064294 5.695749 13.053176 12.426115 32 H 2.755113 3.855741 4.315420 3.988774 4.828909 33 H 4.123287 4.468836 3.610844 5.446873 5.718831 34 H 2.909497 4.161985 4.710923 4.189727 5.156945 35 H 4.552310 3.809458 4.074758 5.574077 4.968764 36 H 3.364316 2.985233 5.339778 4.150931 3.836322 37 H 4.554221 4.615818 4.323931 5.523075 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650909 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346047 4.591611 7.107775 3.979092 5.090573 43 H 7.566523 8.278674 2.219612 8.920996 9.547906 44 H 5.482119 4.606843 7.994549 5.956904 5.141094 45 H 9.245342 9.484008 2.740933 10.617535 10.833430 46 H 7.273097 6.486968 2.665758 8.524211 7.850019 47 H 11.233633 11.093891 4.655401 12.600031 12.476179 48 H 9.695553 8.687900 4.628097 10.914042 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852709 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857928 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229558 7.998834 0.000000 26 C 8.954552 3.030227 11.058678 1.403573 9.168597 27 C 7.979786 3.768084 9.669155 1.403586 7.765814 28 C 10.001059 4.411827 12.147704 2.425106 10.003196 29 C 9.135296 4.951212 10.891636 2.425923 8.729820 30 C 10.085400 5.212706 12.075194 2.799659 9.806327 31 C 11.320486 6.617608 13.334539 4.228263 10.891844 32 H 4.797424 4.233918 4.856191 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628407 3.889822 34 H 2.645932 4.495234 5.140691 5.978545 4.132535 35 H 6.304374 4.871088 5.720396 4.863597 6.451914 36 H 5.961851 5.803232 4.323607 6.375080 6.415183 37 H 6.875982 4.698003 5.949085 5.370873 7.496780 38 H 3.671570 5.579671 5.076558 5.535317 3.129970 39 H 4.555895 7.206188 3.375134 7.309504 4.105556 40 H 4.635722 8.529856 2.164046 9.964686 5.930752 41 H 5.521444 9.389664 2.146654 9.745895 5.205957 42 H 1.080770 6.920711 4.803148 8.245150 3.149570 43 H 7.583068 1.081193 9.807263 2.945890 8.443059 44 H 3.134987 8.478675 5.778037 8.577855 1.081206 45 H 9.134327 2.739035 11.322259 2.164496 9.572900 46 H 7.321217 4.028627 8.747727 2.148060 6.997958 47 H 10.884304 5.077075 13.148075 3.409861 10.945899 48 H 9.437068 5.892746 11.026523 3.411013 8.802544 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134053 8.076502 7.512414 8.386173 33 H 5.729713 4.906738 6.822993 6.145789 7.004454 34 H 7.021967 6.424150 8.241423 7.736856 8.559424 35 H 6.186997 4.660421 7.124841 5.841010 6.979146 36 H 7.660834 6.340000 8.715110 7.573964 8.679950 37 H 6.510590 5.574497 7.607201 6.818779 7.744347 38 H 6.873968 5.161454 7.720611 6.237173 7.446342 39 H 8.703659 6.880742 9.574880 7.945429 9.240760 40 H 11.149286 10.189558 12.374640 11.513541 12.544626 41 H 11.132863 9.363531 12.047629 10.425980 11.728995 42 H 9.277097 8.527531 10.405599 9.741039 10.619102 43 H 2.927947 4.311003 4.259807 5.312147 5.292812 44 H 9.750283 8.194462 10.476580 9.039922 10.153706 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319153 3.301868 0.000000 34 H 9.922264 2.578394 1.778530 0.000000 35 H 8.218467 3.061681 4.287972 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520646 1.775697 37 H 9.050307 2.484130 4.905696 4.855742 1.774315 38 H 8.611337 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308755 4.507654 4.621861 3.489774 40 H 13.894239 4.521065 6.126064 4.663045 6.454485 41 H 12.859141 5.806976 6.570259 6.160509 5.525878 42 H 11.902050 4.726170 3.641575 2.544434 6.711307 43 H 6.626888 5.172553 4.590397 5.260757 5.933792 44 H 11.144851 6.857484 4.779711 5.184144 7.047407 45 H 4.583158 6.842912 5.942491 7.045523 6.646671 46 H 4.597876 5.562344 4.407754 5.911518 3.817299 47 H 2.673530 8.957458 7.718427 9.087699 8.140893 48 H 2.673378 8.041153 6.631899 8.262768 6.066165 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982534 4.821385 0.000000 39 H 3.131070 4.670167 2.395804 0.000000 40 H 4.963724 6.182560 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195788 7.015671 4.496996 5.225845 4.232034 43 H 6.849298 5.675186 6.556673 8.260947 9.374986 44 H 7.091290 8.242620 3.648785 4.462443 6.722089 45 H 7.969808 6.712227 7.409281 9.222959 11.206602 46 H 5.513259 4.975198 4.239816 5.852973 9.414981 47 H 9.700039 8.515753 8.756414 10.637374 13.289667 48 H 7.821484 7.238548 6.321529 7.909399 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990840 0.000000 43 H 10.432561 7.585269 0.000000 44 H 5.411258 4.166685 9.274849 0.000000 45 H 11.589526 9.336322 2.281890 10.236943 0.000000 46 H 8.334113 7.931646 4.777178 7.398106 4.298749 47 H 13.104854 11.244252 4.716771 11.428433 2.459644 48 H 10.351441 10.131990 6.331945 8.992239 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058658684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2516009919 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2258 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001351 -0.000001660 -0.000001361 2 9 0.000000805 -0.000001147 0.000000925 3 9 -0.000000697 0.000000891 0.000002560 4 8 -0.000000522 0.000000793 0.000000608 5 7 0.000000332 -0.000000418 0.000002190 6 7 0.000000123 -0.000000164 -0.000001513 7 7 -0.000000186 0.000000171 0.000002653 8 7 0.000000191 -0.000000474 0.000003961 9 7 -0.000000804 0.000001137 -0.000003245 10 6 -0.000000162 0.000000072 0.000000522 11 6 0.000000119 -0.000000254 -0.000000636 12 6 0.000000449 -0.000000708 0.000001154 13 6 -0.000000284 0.000000229 0.000001154 14 6 -0.000000400 0.000000562 -0.000001224 15 6 0.000000316 -0.000000630 -0.000001048 16 6 0.000000304 -0.000000306 0.000001170 17 6 -0.000000672 0.000001099 0.000001568 18 6 0.000000562 -0.000000720 -0.000001532 19 6 0.000000141 -0.000000146 0.000001805 20 6 -0.000000931 0.000001345 0.000001880 21 6 0.000000617 -0.000000923 0.000003130 22 6 0.000001045 -0.000001547 -0.000001841 23 6 -0.000000540 0.000000659 0.000002198 24 6 0.000000189 -0.000000319 -0.000002113 25 6 -0.000000047 0.000000183 0.000003559 26 6 0.000000649 -0.000000768 -0.000002644 27 6 -0.000000356 0.000000556 -0.000001908 28 6 0.000000326 -0.000000358 -0.000003091 29 6 -0.000000541 0.000000929 -0.000002130 30 6 -0.000000281 0.000000433 -0.000002682 31 6 -0.000000563 0.000000844 -0.000003016 32 1 0.000000519 -0.000000703 -0.000000578 33 1 0.000000551 -0.000000782 0.000000856 34 1 0.000000928 -0.000001287 0.000001068 35 1 -0.000000718 0.000001042 -0.000001291 36 1 -0.000000558 0.000000829 -0.000000870 37 1 -0.000000220 0.000000341 -0.000002032 38 1 -0.000000566 0.000000795 0.000001232 39 1 -0.000001148 0.000001587 0.000001278 40 1 0.000000428 -0.000000639 0.000001905 41 1 -0.000001421 0.000001983 0.000002164 42 1 0.000001011 -0.000001461 0.000002983 43 1 0.000001425 -0.000002078 -0.000002194 44 1 -0.000000551 0.000000735 0.000004102 45 1 0.000001017 -0.000001412 -0.000002937 46 1 -0.000000659 0.000000888 -0.000001398 47 1 0.000000535 -0.000000757 -0.000003446 48 1 -0.000001105 0.000001558 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004102 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000033 Search for a local minimum. Step number 254 out of a maximum of 270 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 254 DE= 1.59D-11 DEPred=-5.06D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.27797343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 -0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 -0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D11 1.06779 -0.00000 0.00000 -0.00001 -0.00001 1.06779 D12 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13577 D13 1.94646 -0.00000 0.00000 -0.00001 -0.00001 1.94645 D14 -2.25698 -0.00000 0.00000 -0.00001 -0.00001 -2.25699 D15 -0.18900 -0.00000 0.00000 -0.00001 -0.00001 -0.18901 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D19 0.15651 0.00000 0.00000 0.00001 0.00001 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00001 -0.00001 -0.93556 D31 1.22204 -0.00000 0.00000 -0.00001 -0.00001 1.22204 D32 -3.01103 -0.00000 0.00000 -0.00001 -0.00001 -3.01103 D33 -3.00615 -0.00000 0.00000 -0.00001 -0.00001 -3.00616 D34 -0.84856 -0.00000 0.00000 -0.00001 -0.00001 -0.84856 D35 1.20156 -0.00000 0.00000 -0.00001 -0.00001 1.20155 D36 1.16988 -0.00000 0.00000 -0.00001 -0.00001 1.16988 D37 -2.95571 -0.00000 0.00000 -0.00001 -0.00001 -2.95571 D38 -0.90559 -0.00000 0.00000 -0.00001 -0.00001 -0.90560 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84422 0.00000 0.00000 0.00000 0.00000 -0.84422 D41 -2.95443 0.00000 0.00000 0.00000 0.00000 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00000 0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07416 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00000 -0.00000 1.11581 D55 -0.98268 0.00000 0.00000 -0.00000 -0.00000 -0.98269 D56 -3.07509 0.00000 0.00000 -0.00000 -0.00000 -3.07510 D57 -1.05331 -0.00000 0.00000 -0.00000 -0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D59 1.03897 -0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00000 -0.00000 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00000 -0.00000 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87955 D64 -1.25059 -0.00000 0.00000 -0.00002 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0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00002 -0.00002 -2.96711 D90 0.17658 -0.00000 0.00000 -0.00002 -0.00002 0.17656 D91 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D92 -2.95031 -0.00000 0.00000 -0.00002 -0.00002 -2.95034 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.789096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634586 2.626972 2 9 0 -3.562402 -1.015002 1.752418 3 9 0 -6.953957 -0.905618 -1.479334 4 8 0 -0.769885 0.274437 -1.204626 5 7 0 -2.137357 1.986085 0.763358 6 7 0 1.555960 -1.068996 0.257762 7 7 0 -1.854329 2.696426 -0.350201 8 7 0 -3.725120 3.485988 0.631382 9 7 0 8.612485 0.930537 -1.744900 10 6 0 -1.497533 -0.216569 -0.102426 11 6 0 -0.873331 -1.583182 0.304558 12 6 0 -1.380415 0.793587 1.067056 13 6 0 -2.971690 -0.418607 -0.466269 14 6 0 -0.802347 -2.536694 -0.889504 15 6 0 0.488940 -1.406929 0.914056 16 6 0 -3.934269 -0.801760 0.468429 17 6 0 -3.417880 -0.209597 -1.772299 18 6 0 2.655415 -0.964861 1.078217 19 6 0 -5.274555 -0.972020 0.160021 20 6 0 -4.752570 -0.369361 -2.133837 21 6 0 -3.259365 2.458852 1.324986 22 6 0 2.411237 -1.234792 2.402464 23 6 0 -5.660624 -0.748170 -1.155032 24 6 0 3.942458 -0.572231 0.492001 25 6 0 -2.835261 3.584358 -0.383841 26 6 0 5.139128 -0.645829 1.221784 27 6 0 3.981917 -0.108076 -0.832029 28 6 0 6.341866 -0.258885 0.652611 29 6 0 5.179307 0.280030 -1.412982 30 6 0 6.366938 0.207624 -0.670676 31 6 0 7.604553 0.605887 -1.262795 32 1 0 -1.531692 -2.009322 1.068487 33 1 0 -0.329688 1.063322 1.196409 34 1 0 -1.763218 0.383644 2.000272 35 1 0 -0.133372 -2.135601 -1.652294 36 1 0 -1.793937 -2.674853 -1.328524 37 1 0 -0.424944 -3.511905 -0.571106 38 1 0 -0.984561 1.224263 -1.279137 39 1 0 -2.686333 0.080449 -2.518306 40 1 0 -5.988808 -1.266225 0.920301 41 1 0 -5.089207 -0.205162 -3.151717 42 1 0 -3.685216 2.035945 2.223799 43 1 0 3.094480 -1.210496 3.240060 44 1 0 -2.900087 4.327750 -1.166256 45 1 0 5.136998 -1.019426 2.240754 46 1 0 3.056250 -0.054366 -1.394957 47 1 0 7.263714 -0.320134 1.221974 48 1 0 5.202762 0.640891 -2.436305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454407 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546378 4.266722 6.301646 0.000000 5 N 4.998360 3.466341 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819724 7 N 5.870426 4.594911 6.344751 2.787847 1.350815 8 N 7.094307 4.641348 5.845229 4.734808 2.188177 9 N 9.345413 12.815780 15.676610 9.420787 11.088942 10 C 3.816018 2.888187 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373020 2.395640 3.814175 12 C 3.593831 2.915782 6.358913 2.408901 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112566 6.391449 2.828924 4.996973 15 C 1.749286 4.155699 7.834306 2.983362 4.293331 16 C 5.234480 1.353656 3.594869 3.737732 3.329859 17 C 6.232847 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254463 9.944074 4.298827 5.637188 19 C 6.553964 2.338598 2.347826 4.869083 4.353897 20 C 7.393719 4.115377 2.358400 4.140010 4.558640 21 C 5.883525 3.513145 5.730085 4.167508 1.340835 22 C 1.712617 6.012921 10.143154 5.040676 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622835 11.078320 5.079525 6.601725 25 C 7.016870 5.123128 6.190609 3.986859 2.087489 26 C 4.703081 8.725507 12.393798 6.453742 7.751410 27 C 4.966722 8.026121 10.984007 4.781711 6.661552 28 C 6.077430 9.993789 13.481186 7.369584 8.772080 29 C 6.285474 9.386923 12.191237 5.952842 7.821806 30 C 6.759674 10.293589 13.391769 7.157081 8.805816 31 C 8.184273 11.679883 14.638366 8.381197 10.045649 32 H 2.797567 2.362249 6.091840 3.311034 4.052557 33 H 3.242704 3.883171 7.410619 2.565363 2.075257 34 H 3.292171 2.292314 6.380723 3.357084 2.058581 35 H 4.400373 4.960448 6.932760 2.532555 5.180697 36 H 4.822501 3.921068 5.456990 3.124476 5.120376 37 H 3.893433 4.634321 7.088415 3.854441 5.911095 38 H 5.145695 4.566169 6.341148 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331557 3.834337 40 H 6.972102 2.577397 2.611475 5.841756 5.043395 41 H 8.346439 5.199760 2.600923 4.762112 5.370548 42 H 5.779743 3.089589 5.748970 4.832822 2.128672 43 H 2.449532 6.823882 11.105706 6.074008 6.612435 44 H 7.958807 6.123913 6.627217 4.579146 3.128667 45 H 4.435732 8.713096 12.650818 6.959597 8.008248 46 H 4.892907 7.391572 10.046691 3.844951 5.982919 47 H 6.781245 10.861354 14.483855 8.413122 9.690672 48 H 7.109331 9.854719 12.292002 6.109324 8.119405 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984073 2.255388 0.000000 9 N 7.602850 10.705967 12.821604 0.000000 10 C 3.190641 2.945205 4.382870 10.306601 0.000000 11 C 2.483552 4.439156 5.825462 10.024957 1.556566 12 C 3.570220 2.419505 3.596731 10.381902 1.549781 13 C 4.631073 3.311404 4.125331 11.732356 1.531776 14 C 3.005324 5.364984 6.865012 10.069382 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500765 4.151338 4.295938 12.857710 2.570215 17 C 5.440478 3.593331 4.419211 12.084301 2.544848 18 C 1.375787 5.981905 7.792365 6.859242 4.381876 19 C 6.831903 5.041405 4.743075 14.145611 3.860761 20 C 6.782830 4.580415 4.854462 13.433752 3.839953 21 C 6.063995 2.199277 1.324018 12.357215 3.507055 22 C 2.314894 6.420801 7.942127 7.768189 4.752866 23 C 7.360571 5.196237 4.986536 14.383589 4.326882 24 C 2.448881 6.707917 8.676424 5.391770 5.483917 25 C 6.430255 1.323549 1.353590 11.829882 4.039277 26 C 3.734635 7.908871 9.797723 4.832220 6.781082 27 C 2.827769 6.493007 8.628864 4.832619 5.528875 28 C 4.870019 8.770240 10.740985 3.509771 7.875789 29 C 4.211876 7.512689 9.682273 3.509992 6.822342 30 C 5.063325 8.595700 10.690775 2.592111 7.896376 31 C 6.457771 9.730037 11.842483 1.163507 9.212539 32 H 3.327924 4.925528 5.933011 10.929878 2.141534 33 H 2.997250 2.717270 4.209219 9.414424 2.165401 34 H 4.020379 3.298785 3.917584 11.044483 2.202768 35 H 2.764019 5.292033 7.051106 9.268213 2.818813 36 H 4.039418 5.459982 6.747345 11.021154 2.763029 37 H 3.252508 6.374583 7.829920 10.138451 3.497048 38 H 3.751713 1.945940 4.034371 9.612830 1.929712 39 H 5.198541 3.498034 4.753662 11.357116 2.708863 40 H 7.576370 5.866063 5.271744 15.004226 4.724330 41 H 7.518577 5.170313 5.458677 13.820466 4.711520 42 H 6.401241 3.227051 2.154068 12.969423 3.907826 43 H 3.358744 7.255667 8.681538 7.738360 5.765994 44 H 7.142062 2.102564 2.149591 12.017287 4.873369 45 H 4.093720 8.330621 10.071046 5.636205 7.081813 46 H 2.451902 5.724697 7.913731 5.653692 4.736442 47 H 5.836862 9.731910 11.644306 3.490802 8.861389 48 H 4.845707 7.640654 9.859633 3.491152 7.146761 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829218 4.486602 17 C 3.560169 3.635874 1.395881 3.610501 4.890128 18 C 3.665094 4.402294 5.860728 4.277699 2.217202 19 C 4.445805 4.370859 2.449836 4.852870 5.828858 20 C 4.740003 4.792660 2.440234 4.674393 6.151392 21 C 4.803382 2.523903 3.401635 5.991359 5.400270 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074035 5.063090 2.795242 5.183838 6.521674 24 C 4.924325 5.525317 6.981928 5.317974 3.577938 25 C 5.570147 3.465556 4.006137 6.469598 6.135780 26 C 6.153828 6.678345 8.287733 6.582859 4.722099 27 C 5.200115 5.759698 6.970140 5.365694 4.115424 28 C 7.343975 7.804684 9.381883 7.655476 5.970184 29 C 6.561701 7.031662 8.235478 6.632356 5.500952 30 C 7.521938 7.961441 9.361832 7.679701 6.298334 31 C 8.895119 9.284023 10.655560 8.982825 7.708570 32 H 1.094815 2.806989 2.638076 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187429 2.617636 34 H 2.745132 1.088800 2.861439 4.219295 3.075424 35 H 2.163787 4.186899 3.522892 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442140 37 H 2.165134 4.704653 4.008166 1.093091 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728871 39 H 3.744758 3.881856 2.131042 3.612732 4.906706 40 H 5.162142 5.049916 3.426957 5.638161 6.479279 41 H 5.623023 5.705320 3.426524 5.378737 7.006459 42 H 4.968729 2.862450 3.710851 6.237998 5.567081 43 H 4.949706 5.363113 7.152788 5.830726 3.498245 44 H 6.419513 4.448301 4.798230 7.183153 6.978520 45 H 6.339615 6.865949 8.569700 6.883054 4.849198 46 H 4.546123 5.144368 6.109925 4.615865 3.708375 47 H 8.285436 8.716957 10.374168 8.627446 6.868297 48 H 7.026930 7.458892 8.474977 6.967853 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619848 6.751354 0.000000 19 C 1.385810 2.786107 7.982954 0.000000 20 C 2.761950 1.391988 8.096305 2.428467 0.000000 21 C 3.438136 4.091323 6.838664 4.145964 4.710828 22 C 6.647816 7.242808 1.373359 8.010555 8.523328 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880106 7.709289 1.467749 9.231651 9.085136 25 C 4.601327 4.081832 7.278772 5.196780 4.729741 26 C 9.105954 9.076190 2.508231 10.472752 10.449034 27 C 8.052229 7.459987 2.478453 9.349483 8.834830 28 C 10.292113 10.056603 3.777495 11.648710 11.439537 29 C 9.368417 8.618611 3.758438 10.645430 9.979154 30 C 10.413034 9.855471 4.267171 11.730557 11.230191 31 C 11.752576 11.064296 5.695749 13.053185 12.426114 32 H 2.755114 3.855746 4.315421 3.988776 4.828913 33 H 4.123287 4.468835 3.610864 5.446873 5.718829 34 H 2.909500 4.161986 4.710942 4.189729 5.156946 35 H 4.552298 3.809447 4.074758 5.574062 4.968750 36 H 3.364303 2.985233 5.339776 4.150916 3.836317 37 H 4.554216 4.615817 4.323923 5.523069 5.571899 38 H 3.982403 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650916 1.083854 3.414734 41 H 3.846461 2.167059 8.857124 3.404414 1.084604 42 H 3.346031 4.591593 7.107799 3.979074 5.090554 43 H 7.566526 8.278669 2.219612 8.921000 9.547903 44 H 5.482116 4.606833 7.994560 5.956901 5.141085 45 H 9.245345 9.484005 2.740934 10.617538 10.833428 46 H 7.273112 6.486975 2.665757 8.524222 7.850021 47 H 11.233639 11.093888 4.655401 12.600036 12.476176 48 H 9.695569 8.687906 4.628097 10.914054 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711849 8.834451 0.000000 24 C 7.857963 2.536434 9.744889 0.000000 25 C 2.089669 7.649408 5.229551 7.998863 0.000000 26 C 8.954573 3.030227 11.058679 1.403573 9.168609 27 C 7.979849 3.768086 9.669159 1.403586 7.765877 28 C 10.001091 4.411828 12.147705 2.425106 10.003220 29 C 9.135366 4.951215 10.891640 2.425923 8.729891 30 C 10.085455 5.212708 12.075197 2.799660 9.806379 31 C 11.320548 6.617610 13.334542 4.228264 10.891904 32 H 4.797419 4.233920 4.856194 5.688926 5.924340 33 H 3.247621 3.774727 6.101611 4.628440 3.889821 34 H 2.645932 4.495238 5.140693 5.978572 4.132535 35 H 6.304366 4.871093 5.720380 4.863591 6.451907 36 H 5.961839 5.803235 4.323595 6.375074 6.415178 37 H 6.875976 4.698008 5.949080 5.370855 7.496775 38 H 3.671567 5.579658 5.076560 5.535327 3.129967 39 H 4.555881 7.206182 3.375134 7.309502 4.105544 40 H 4.635712 8.529862 2.164046 9.964693 5.930750 41 H 5.521427 9.389660 2.146654 9.745891 5.205945 42 H 1.080771 6.920721 4.803128 8.245188 3.149571 43 H 7.583071 1.081193 9.807264 2.945891 8.443050 44 H 3.134987 8.478667 5.778031 8.577881 1.081206 45 H 9.134329 2.739034 11.322260 2.164496 9.572890 46 H 7.321294 4.028630 8.747732 2.148060 6.998040 47 H 10.884327 5.077076 13.148076 3.409862 10.945912 48 H 9.437155 5.892749 11.026528 3.411013 8.802637 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810466 6.134050 8.076503 7.512411 8.386172 33 H 5.729728 4.906798 6.823019 6.145851 7.004500 34 H 7.021983 6.424196 8.241446 7.736904 8.559462 35 H 6.187002 4.660396 7.124841 5.840984 6.979133 36 H 7.660836 6.339980 8.715107 7.573942 8.679938 37 H 6.510587 5.574455 7.607190 6.818735 7.744318 38 H 6.873967 5.161486 7.720616 6.237207 7.446362 39 H 8.703654 6.880743 9.574876 7.945430 9.240759 40 H 11.149293 10.189569 12.374648 11.513552 12.544636 41 H 11.132858 9.363528 12.047623 10.425976 11.728989 42 H 9.277122 8.527593 10.405636 9.741108 10.619159 43 H 2.927947 4.311007 4.259809 5.312153 5.292816 44 H 9.750292 8.194524 10.476603 9.039995 10.153757 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319202 3.301866 0.000000 34 H 9.922305 2.578394 1.778530 0.000000 35 H 8.218452 3.061681 4.287978 4.726968 0.000000 36 H 9.954859 2.501472 4.742707 4.520645 1.775697 37 H 9.050275 2.484131 4.905699 4.855745 1.774315 38 H 8.611361 4.033208 2.565754 3.473827 3.486037 39 H 10.380498 4.308761 4.507652 4.621862 3.489766 40 H 13.894250 4.521066 6.126064 4.663047 6.454470 41 H 12.859135 5.806981 6.570257 6.160510 5.525863 42 H 11.902113 4.726161 3.641579 2.544433 6.711296 43 H 6.626893 5.172554 4.590390 5.260759 5.933799 44 H 11.144911 6.857482 4.779709 5.184143 7.047400 45 H 4.583157 6.842917 5.942487 7.045525 6.646688 46 H 4.597876 5.562339 4.407832 5.911574 3.817256 47 H 2.673530 8.957460 7.718443 9.087715 8.140898 48 H 2.673378 8.041148 6.631973 8.262825 6.066128 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131077 4.670169 2.395804 0.000000 40 H 4.963707 6.182552 6.006875 4.954179 0.000000 41 H 4.503577 6.272914 4.732645 2.501316 4.303076 42 H 6.195769 7.015662 4.496991 5.225829 4.232017 43 H 6.849301 5.675192 6.556658 8.260939 9.374993 44 H 7.091287 8.242616 3.648782 4.462431 6.722088 45 H 7.969821 6.712242 7.409268 9.222954 11.206607 46 H 5.513228 4.975139 4.239866 5.852978 9.414993 47 H 9.700041 8.515750 8.756413 10.637368 13.289674 48 H 7.821454 7.238491 6.321577 7.909402 11.838713 41 42 43 44 45 41 H 0.000000 42 H 5.990820 0.000000 43 H 10.432556 7.585278 0.000000 44 H 5.411246 4.166686 9.274838 0.000000 45 H 11.589522 9.336329 2.281885 10.236930 0.000000 46 H 8.334111 7.931719 4.777183 7.398189 4.298749 47 H 13.104848 11.244280 4.716771 11.428444 2.459643 48 H 10.351437 10.132073 6.331951 8.992337 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055686053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513036851 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000978 -0.000001698 -0.000001492 2 9 0.000000714 -0.000001166 0.000000953 3 9 -0.000000667 0.000000879 0.000002604 4 8 -0.000000523 0.000000635 0.000000400 5 7 0.000000426 -0.000000695 0.000002407 6 7 0.000000176 -0.000000045 -0.000001256 7 7 -0.000000218 0.000000171 0.000002657 8 7 0.000000482 -0.000000232 0.000003925 9 7 -0.000000881 0.000001161 -0.000003233 10 6 0.000000129 -0.000000094 0.000000695 11 6 0.000000153 -0.000000015 -0.000000538 12 6 0.000000612 -0.000000590 0.000001233 13 6 -0.000000199 0.000000307 0.000000831 14 6 -0.000000348 0.000000427 -0.000001298 15 6 0.000000573 -0.000000682 -0.000000905 16 6 0.000000118 -0.000000408 0.000001542 17 6 -0.000000863 0.000001081 0.000001379 18 6 0.000000272 -0.000000774 -0.000002086 19 6 0.000000167 -0.000000152 0.000001887 20 6 -0.000000995 0.000001312 0.000001993 21 6 0.000000688 -0.000001061 0.000002923 22 6 0.000001185 -0.000001565 -0.000001769 23 6 -0.000000430 0.000000788 0.000001893 24 6 0.000000375 -0.000000261 -0.000002073 25 6 -0.000000563 0.000000344 0.000003604 26 6 0.000000612 -0.000000788 -0.000002715 27 6 -0.000000418 0.000000607 -0.000001984 28 6 0.000000170 -0.000000555 -0.000002628 29 6 -0.000000872 0.000000888 -0.000002142 30 6 -0.000000402 0.000000499 -0.000002788 31 6 -0.000000212 0.000000886 -0.000003143 32 1 0.000000536 -0.000000687 -0.000000581 33 1 0.000000515 -0.000000768 0.000000902 34 1 0.000000873 -0.000001360 0.000001006 35 1 -0.000000712 0.000001063 -0.000001275 36 1 -0.000000566 0.000000835 -0.000000863 37 1 -0.000000249 0.000000385 -0.000002021 38 1 -0.000000582 0.000000831 0.000001290 39 1 -0.000001089 0.000001567 0.000001334 40 1 0.000000411 -0.000000642 0.000001938 41 1 -0.000001421 0.000001973 0.000002182 42 1 0.000000990 -0.000001385 0.000002955 43 1 0.000001561 -0.000002054 -0.000002101 44 1 -0.000000515 0.000000718 0.000004085 45 1 0.000001018 -0.000001441 -0.000002955 46 1 -0.000000552 0.000000905 -0.000001360 47 1 0.000000635 -0.000000767 -0.000003433 48 1 -0.000001092 0.000001622 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004085 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000071 Search for a local minimum. Step number 255 out of a maximum of 270 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 255 DE= 2.05D-11 DEPred=-6.79D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-6.60337679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007579 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 -0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.933405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634673 2.626959 2 9 0 -3.562389 -1.014959 1.752440 3 9 0 -6.953987 -0.905582 -1.479267 4 8 0 -0.769891 0.274368 -1.204676 5 7 0 -2.137300 1.986083 0.763299 6 7 0 1.555944 -1.069009 0.257763 7 7 0 -1.854285 2.696391 -0.350283 8 7 0 -3.725013 3.486042 0.631347 9 7 0 8.612439 0.930688 -1.744840 10 6 0 -1.497529 -0.216602 -0.102452 11 6 0 -0.873343 -1.583214 0.304555 12 6 0 -1.380377 0.793576 1.067008 13 6 0 -2.971695 -0.418624 -0.466269 14 6 0 -0.802368 -2.536748 -0.889491 15 6 0 0.488929 -1.406969 0.914053 16 6 0 -3.934270 -0.801738 0.468451 17 6 0 -3.417900 -0.209637 -1.772297 18 6 0 2.655400 -0.964894 1.078216 19 6 0 -5.274562 -0.971979 0.160066 20 6 0 -4.752598 -0.369384 -2.133814 21 6 0 -3.259272 2.458902 1.324955 22 6 0 2.411231 -1.234865 2.402457 23 6 0 -5.660645 -0.748151 -1.154988 24 6 0 3.942439 -0.572230 0.492010 25 6 0 -2.835187 3.584358 -0.383910 26 6 0 5.139118 -0.645896 1.221770 27 6 0 3.981880 -0.107973 -0.831986 28 6 0 6.341850 -0.258915 0.652611 29 6 0 5.179264 0.280170 -1.412925 30 6 0 6.366905 0.207699 -0.670641 31 6 0 7.604515 0.606003 -1.262746 32 1 0 -1.531709 -2.009334 1.068490 33 1 0 -0.329643 1.063293 1.196347 34 1 0 -1.763179 0.383654 2.000235 35 1 0 -0.133379 -2.135679 -1.652282 36 1 0 -1.793958 -2.674896 -1.328516 37 1 0 -0.424986 -3.511960 -0.571072 38 1 0 -0.984553 1.224197 -1.279201 39 1 0 -2.686357 0.080378 -2.518320 40 1 0 -5.988811 -1.266153 0.920362 41 1 0 -5.089246 -0.205202 -3.151693 42 1 0 -3.685108 2.036031 2.223792 43 1 0 3.094478 -1.210584 3.240050 44 1 0 -2.900013 4.327735 -1.166338 45 1 0 5.136998 -1.019578 2.240709 46 1 0 3.056206 -0.054214 -1.394896 47 1 0 7.263707 -0.320216 1.221955 48 1 0 5.202708 0.641111 -2.436220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454402 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546417 4.266725 6.301644 0.000000 5 N 4.998403 3.466343 6.049074 2.944945 0.000000 6 N 2.562184 5.332383 8.686938 3.058251 4.819669 7 N 5.870478 4.594909 6.344744 2.787847 1.350815 8 N 7.094344 4.641369 5.845282 4.734826 2.188177 9 N 9.345410 12.815731 15.676608 9.420757 11.088801 10 C 3.816042 2.888191 5.669501 1.409044 2.451664 11 C 2.840375 3.106486 6.373024 2.395640 3.814173 12 C 3.593872 2.915784 6.358913 2.408904 1.444730 13 C 4.998086 2.372173 4.137866 2.423515 2.826778 14 C 3.952684 4.112585 6.391474 2.828917 4.996975 15 C 1.749284 4.155688 7.834307 2.983376 4.293321 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232858 3.618452 3.615814 2.751074 3.590317 18 C 2.536819 6.254438 9.944071 4.298836 5.637146 19 C 6.553958 2.338597 2.347826 4.869082 4.353899 20 C 7.393725 4.115377 2.358401 4.140008 4.558648 21 C 5.883557 3.513166 5.730125 4.167522 1.340834 22 C 1.712618 6.012904 10.143150 5.040707 5.809516 23 C 7.505219 3.595414 1.342636 4.996748 4.854877 24 C 3.975862 7.622804 11.078318 5.079520 6.601650 25 C 7.016919 5.123137 6.190628 3.986871 2.087490 26 C 4.703081 8.725483 12.393797 6.453752 7.751372 27 C 4.966720 8.026075 10.984004 4.781675 6.661409 28 C 6.077428 9.993758 13.481185 7.369584 8.772016 29 C 6.285471 9.386874 12.191234 5.952802 7.821650 30 C 6.759671 10.293547 13.391767 7.157059 8.805700 31 C 8.184270 11.679838 14.638365 8.381171 10.045518 32 H 2.797559 2.362251 6.091832 3.311034 4.052560 33 H 3.242757 3.883171 7.410621 2.565371 2.075258 34 H 3.292202 2.292309 6.380717 3.357085 2.058581 35 H 4.400349 4.960469 6.932803 2.532553 5.180700 36 H 4.822484 3.921100 5.457022 3.124453 5.120381 37 H 3.893392 4.634331 7.088432 3.854438 5.911095 38 H 5.145741 4.566170 6.341145 0.976631 2.465990 39 H 6.426547 4.495174 4.501601 2.331552 3.834345 40 H 6.972091 2.577396 2.611474 5.841756 5.043396 41 H 8.346447 5.199761 2.600923 4.762110 5.370557 42 H 5.779766 3.089624 5.749026 4.832840 2.128672 43 H 2.449534 6.823865 11.105702 6.074044 6.612449 44 H 7.958858 6.123920 6.627235 4.579156 3.128668 45 H 4.435730 8.713080 12.650815 6.959620 8.008255 46 H 4.892905 7.391519 10.046686 3.844889 5.982736 47 H 6.781244 10.861328 14.483855 8.413130 9.690630 48 H 7.109328 9.854663 12.291999 6.109267 8.119211 6 7 8 9 10 6 N 0.000000 7 N 5.116407 0.000000 8 N 6.984022 2.255387 0.000000 9 N 7.602851 10.705830 12.821421 0.000000 10 C 3.190619 2.945204 4.382889 10.306560 0.000000 11 C 2.483552 4.439153 5.825476 10.024959 1.556564 12 C 3.570165 2.419506 3.596733 10.381795 1.549781 13 C 4.631062 3.311401 4.125368 11.732330 1.531777 14 C 3.005343 5.364981 6.865042 10.069426 2.546715 15 C 1.297479 4.891499 6.463651 8.861477 2.529085 16 C 5.500751 4.151334 4.295972 12.857677 2.570218 17 C 5.440477 3.593330 4.419261 12.084294 2.544849 18 C 1.375786 5.981879 7.792317 6.859241 4.381865 19 C 6.831894 5.041398 4.743117 14.145587 3.860763 20 C 6.782832 4.580412 4.854518 13.433752 3.839954 21 C 6.063939 2.199276 1.324018 12.357047 3.507072 22 C 2.314894 6.420824 7.942121 7.768184 4.752876 23 C 7.360569 5.196230 4.986587 14.383580 4.326883 24 C 2.448881 6.707857 8.676336 5.391769 5.483895 25 C 6.430210 1.323550 1.353589 11.829719 4.039287 26 C 3.734631 7.908850 9.797670 4.832221 6.781072 27 C 2.827775 6.492867 8.628702 4.832618 5.528829 28 C 4.870016 8.770192 10.740898 3.509773 7.875772 29 C 4.211880 7.512533 9.682088 3.509990 6.822294 30 C 5.063326 8.595591 10.690628 2.592111 7.896341 31 C 6.457772 9.729913 11.842315 1.163507 9.212501 32 H 3.327926 4.925527 5.933029 10.929881 2.141532 33 H 2.997180 2.717279 4.209213 9.414298 2.165402 34 H 4.020325 3.298786 3.917583 11.044378 2.202764 35 H 2.764031 5.292034 7.051137 9.268253 2.818818 36 H 4.039430 5.459973 6.747384 11.021192 2.763026 37 H 3.252547 6.374580 7.829944 10.138536 3.497047 38 H 3.751690 1.945939 4.034385 9.612764 1.929711 39 H 5.198542 3.498035 4.753709 11.357116 2.708860 40 H 7.576359 5.866055 5.271780 15.004197 4.724332 41 H 7.518584 5.170311 5.458736 13.820480 4.711521 42 H 6.401185 3.227050 2.154067 12.969252 3.907848 43 H 3.358744 7.255701 8.681537 7.738350 5.766008 44 H 7.142020 2.102564 2.149592 12.017118 4.873378 45 H 4.093711 8.330648 10.071043 5.636207 7.081816 46 H 2.451913 5.724506 7.913533 5.653691 4.736379 47 H 5.836859 9.731887 11.644243 3.490804 8.861380 48 H 4.845714 7.640449 9.859402 3.491150 7.146700 11 12 13 14 15 11 C 0.000000 12 C 2.547067 0.000000 13 C 2.520619 2.520449 0.000000 14 C 1.529709 3.905514 3.061298 0.000000 15 C 1.502776 2.891384 3.854612 2.489301 0.000000 16 C 3.163359 3.070125 1.395360 3.829239 4.486597 17 C 3.560168 3.635876 1.395881 3.610512 4.890132 18 C 3.665092 4.402254 5.860721 4.277705 2.217200 19 C 4.445809 4.370859 2.449835 4.852895 5.828854 20 C 4.740005 4.792662 2.440234 4.674411 6.151396 21 C 4.803392 2.523904 3.401667 5.991382 5.400260 22 C 3.912923 4.502698 6.154001 4.781113 2.437255 23 C 5.074038 5.063091 2.795241 5.183862 6.521674 24 C 4.924325 5.525253 6.981915 5.317995 3.577937 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153823 6.678312 8.287727 6.582857 4.722095 27 C 5.200121 5.759581 6.970112 5.365751 4.115428 28 C 7.343972 7.804631 9.381873 7.655486 5.970181 29 C 6.561707 7.031540 8.235449 6.632416 5.500955 30 C 7.521940 7.961348 9.361811 7.679738 6.298334 31 C 8.895121 9.283923 10.655536 8.982866 7.708571 32 H 1.094815 2.806993 2.638068 2.154946 2.114160 33 H 2.845154 1.092482 3.455547 4.187419 2.617622 34 H 2.745125 1.088800 2.861434 4.219292 3.075405 35 H 2.163787 4.186894 3.522917 1.090987 2.739408 36 H 2.169382 4.235550 2.687247 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225246 2.418018 2.703415 3.785468 3.728880 39 H 3.744754 3.881857 2.131040 3.612733 4.906712 40 H 5.162146 5.049916 3.426957 5.638188 6.479273 41 H 5.623024 5.705323 3.426524 5.378753 7.006466 42 H 4.968746 2.862452 3.710892 6.238031 5.567069 43 H 4.949706 5.363124 7.152794 5.830715 3.498245 44 H 6.419520 4.448304 4.798245 7.183166 6.978523 45 H 6.339604 6.865951 8.569701 6.883025 4.849189 46 H 4.546134 5.144219 6.109888 4.615951 3.708382 47 H 8.285431 8.716922 10.374162 8.627444 6.868293 48 H 7.026939 7.458744 8.474940 6.967934 6.135036 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619833 6.751357 0.000000 19 C 1.385809 2.786106 7.982942 0.000000 20 C 2.761951 1.391988 8.096308 2.428467 0.000000 21 C 3.438167 4.091361 6.838611 4.145999 4.710871 22 C 6.647808 7.242819 1.373360 8.010545 8.523336 23 C 2.370401 2.387672 8.613408 1.388714 1.387846 24 C 7.880086 7.709289 1.467750 9.231635 9.085139 25 C 4.601341 4.081859 7.278740 5.196794 4.729767 26 C 9.105940 9.076195 2.508231 10.472740 10.449040 27 C 8.052197 7.459978 2.478454 9.349460 8.834829 28 C 10.292095 10.056607 3.777494 11.648695 11.439543 29 C 9.368383 8.618602 3.758438 10.645406 9.979153 30 C 10.413006 9.855467 4.267170 11.730536 11.230194 31 C 11.752545 11.064291 5.695749 13.053162 12.426117 32 H 2.755110 3.855735 4.315419 3.988770 4.828903 33 H 4.123288 4.468839 3.610815 5.446873 5.718833 34 H 2.909493 4.161982 4.710896 4.189722 5.156942 35 H 4.552326 3.809477 4.074758 5.574097 4.968788 36 H 3.364334 2.985235 5.339780 4.150953 3.836332 37 H 4.554227 4.615822 4.323943 5.523084 5.571909 38 H 3.982403 2.867089 4.857859 5.029797 4.179476 39 H 3.355029 1.084350 6.523958 3.870403 2.149298 40 H 2.154308 3.869912 8.650899 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346078 4.591640 7.107739 3.979128 5.090607 43 H 7.566519 8.278682 2.219612 8.920990 9.547912 44 H 5.482127 4.606858 7.994533 5.956912 5.141109 45 H 9.245336 9.484013 2.740932 10.617529 10.833435 46 H 7.273074 6.486959 2.665759 8.524195 7.850016 47 H 11.233624 11.093895 4.655401 12.600024 12.476185 48 H 9.695529 8.687891 4.628098 10.914026 10.011027 21 22 23 24 25 21 C 0.000000 22 C 6.852702 0.000000 23 C 4.711889 8.834449 0.000000 24 C 7.857875 2.536433 9.744884 0.000000 25 C 2.089669 7.649421 5.229571 7.998792 0.000000 26 C 8.954517 3.030227 11.058676 1.403573 9.168576 27 C 7.979695 3.768082 9.669150 1.403586 7.765725 28 C 10.001006 4.411826 12.147702 2.425105 10.003156 29 C 9.135193 4.951210 10.891631 2.425922 8.729717 30 C 10.085316 5.212704 12.075190 2.799658 9.806250 31 C 11.320393 6.617606 13.334535 4.228262 10.891755 32 H 4.797435 4.233916 4.856186 5.688927 5.924348 33 H 3.247613 3.774735 6.101613 4.628359 3.889823 34 H 2.645931 4.495229 5.140687 5.978506 4.132535 35 H 6.304389 4.871079 5.720420 4.863605 6.451926 36 H 5.961873 5.803228 4.323625 6.375089 6.415193 37 H 6.875994 4.697996 5.949095 5.370899 7.496788 38 H 3.671577 5.579690 5.076557 5.535303 3.129977 39 H 4.555916 7.206199 3.375134 7.309508 4.105573 40 H 4.635743 8.529846 2.164046 9.964674 5.930761 41 H 5.521470 9.389672 2.146654 9.745902 5.205974 42 H 1.080770 6.920696 4.803184 8.245094 3.149570 43 H 7.583063 1.081193 9.807262 2.945888 8.443072 44 H 3.134987 8.478686 5.778048 8.577815 1.081206 45 H 9.134319 2.739036 11.322258 2.164495 9.572909 46 H 7.321107 4.028625 8.747720 2.148060 6.997843 47 H 10.884263 5.077075 13.148075 3.409861 10.945874 48 H 9.436944 5.892744 11.026516 3.411013 8.802411 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430773 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428605 32 H 6.810462 6.134056 8.076501 7.512417 8.386175 33 H 5.729688 4.906652 6.822955 6.145701 7.004388 34 H 7.021943 6.424086 8.241389 7.736788 8.559370 35 H 6.186991 4.660455 7.124842 5.841044 6.979165 36 H 7.660832 6.340027 8.715113 7.573993 8.679968 37 H 6.510596 5.574556 7.607219 6.818840 7.744389 38 H 6.873969 5.161408 7.720603 6.237124 7.446311 39 H 8.703666 6.880740 9.574886 7.945427 9.240762 40 H 11.149276 10.189543 12.374628 11.513524 12.544610 41 H 11.132871 9.363537 12.047638 10.425987 11.729003 42 H 9.277055 8.527441 10.405541 9.740938 10.619017 43 H 2.927947 4.310998 4.259805 5.312142 5.292807 44 H 9.750266 8.194373 10.476544 9.039818 10.153629 45 H 1.085301 3.406871 2.133619 3.878165 3.390404 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878315 2.150608 3.413000 1.085340 2.158813 31 32 33 34 35 31 C 0.000000 32 H 9.784950 0.000000 33 H 8.319082 3.301870 0.000000 34 H 9.922206 2.578395 1.778530 0.000000 35 H 8.218489 3.061680 4.287963 4.726962 0.000000 36 H 9.954894 2.501476 4.742700 4.520648 1.775697 37 H 9.050354 2.484127 4.905690 4.855738 1.774316 38 H 8.611302 4.033207 2.565762 3.473827 3.486037 39 H 10.380500 4.308748 4.507656 4.621858 3.489789 40 H 13.894223 4.521063 6.126064 4.663041 6.454506 41 H 12.859150 5.806970 6.570262 6.160506 5.525902 42 H 11.901955 4.726186 3.641567 2.544433 6.711326 43 H 6.626883 5.172551 4.590408 5.260757 5.933782 44 H 11.144760 6.857489 4.779713 5.184144 7.047419 45 H 4.583159 6.842907 5.942492 7.045519 6.646648 46 H 4.597876 5.562349 4.407645 5.911439 3.817355 47 H 2.673531 8.957456 7.718401 9.087674 8.140886 48 H 2.673378 8.041158 6.631794 8.262687 6.066214 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982523 4.821384 0.000000 39 H 3.131061 4.670167 2.395803 0.000000 40 H 4.963748 6.182570 6.006873 4.954178 0.000000 41 H 4.503586 6.272924 4.732643 2.501318 4.303077 42 H 6.195819 7.015688 4.497003 5.225869 4.232068 43 H 6.849292 5.675175 6.556697 8.260959 9.374976 44 H 7.091297 8.242628 3.648790 4.462459 6.722096 45 H 7.969792 6.712209 7.409297 9.222968 11.206593 46 H 5.513299 4.975278 4.239747 5.852967 9.414964 47 H 9.700037 8.515761 8.756414 10.637382 13.289657 48 H 7.821524 7.238627 6.321462 7.909393 11.838682 41 42 43 44 45 41 H 0.000000 42 H 5.990874 0.000000 43 H 10.432569 7.585254 0.000000 44 H 5.411275 4.166685 9.274866 0.000000 45 H 11.589533 9.336305 2.281897 10.236956 0.000000 46 H 8.334117 7.931542 4.777173 7.397990 4.298750 47 H 13.104864 11.244204 4.716771 11.428411 2.459646 48 H 10.351447 10.131871 6.331938 8.992101 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628220 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3060724546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2518076669 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1590 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3298 555. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001501 -0.000001737 -0.000001090 2 9 0.000001023 -0.000001147 0.000001106 3 9 -0.000000533 0.000000944 0.000002568 4 8 -0.000000593 0.000001002 0.000000898 5 7 0.000000291 -0.000000076 0.000001725 6 7 -0.000000162 -0.000000549 -0.000001325 7 7 -0.000000153 0.000000254 0.000002545 8 7 -0.000000246 -0.000000763 0.000003911 9 7 -0.000000597 0.000001117 -0.000003295 10 6 -0.000000240 0.000000398 0.000000266 11 6 0.000000353 -0.000000677 -0.000000578 12 6 0.000000209 -0.000000958 0.000001020 13 6 -0.000000037 0.000000226 0.000001637 14 6 -0.000000421 0.000000868 -0.000001083 15 6 0.000000242 -0.000000331 -0.000001698 16 6 0.000000440 -0.000000215 0.000000960 17 6 -0.000000811 0.000001160 0.000001322 18 6 0.000001163 -0.000000392 -0.000001418 19 6 -0.000000260 -0.000000138 0.000001462 20 6 -0.000000854 0.000001334 0.000001881 21 6 0.000000376 -0.000000535 0.000003473 22 6 0.000000965 -0.000001475 -0.000002101 23 6 -0.000000641 0.000000520 0.000002419 24 6 -0.000000074 -0.000000414 -0.000002252 25 6 0.000000770 -0.000000145 0.000003579 26 6 0.000000253 -0.000000739 -0.000002753 27 6 -0.000000273 0.000000325 -0.000001318 28 6 0.000000578 -0.000000157 -0.000003549 29 6 -0.000000420 0.000000994 -0.000002192 30 6 -0.000000197 0.000000300 -0.000002457 31 6 -0.000000926 0.000000863 -0.000002917 32 1 0.000000394 -0.000000758 -0.000000555 33 1 0.000000565 -0.000000842 0.000000748 34 1 0.000000982 -0.000001184 0.000001213 35 1 -0.000000763 0.000000988 -0.000001281 36 1 -0.000000624 0.000000796 -0.000000928 37 1 -0.000000189 0.000000272 -0.000002063 38 1 -0.000000561 0.000000693 0.000001195 39 1 -0.000001196 0.000001613 0.000001204 40 1 0.000000484 -0.000000622 0.000001892 41 1 -0.000001357 0.000001972 0.000002265 42 1 0.000000987 -0.000001649 0.000003156 43 1 0.000001369 -0.000002121 -0.000002137 44 1 -0.000000614 0.000000707 0.000004174 45 1 0.000001066 -0.000001394 -0.000002932 46 1 -0.000000699 0.000000898 -0.000001416 47 1 0.000000479 -0.000000745 -0.000003499 48 1 -0.000001049 0.000001518 -0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004174 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000138 Search for a local minimum. Step number 256 out of a maximum of 270 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 256 DE= 2.55D-11 DEPred=-3.93D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.98368798D-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: 0.39153 0.60847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004602 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 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0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 -0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.079789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634617 2.626968 2 9 0 -3.562398 -1.014985 1.752427 3 9 0 -6.953967 -0.905606 -1.479310 4 8 0 -0.769887 0.274411 -1.204644 5 7 0 -2.137336 1.986085 0.763335 6 7 0 1.555954 -1.069001 0.257763 7 7 0 -1.854312 2.696413 -0.350232 8 7 0 -3.725082 3.486007 0.631366 9 7 0 8.612468 0.930594 -1.744878 10 6 0 -1.497532 -0.216581 -0.102435 11 6 0 -0.873335 -1.583194 0.304558 12 6 0 -1.380401 0.793584 1.067038 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802355 -2.536714 -0.889497 15 6 0 0.488936 -1.406943 0.914056 16 6 0 -3.934269 -0.801752 0.468437 17 6 0 -3.417887 -0.209613 -1.772298 18 6 0 2.655410 -0.964873 1.078217 19 6 0 -5.274558 -0.972005 0.160038 20 6 0 -4.752579 -0.369371 -2.133829 21 6 0 -3.259332 2.458870 1.324972 22 6 0 2.411235 -1.234818 2.402462 23 6 0 -5.660631 -0.748164 -1.155016 24 6 0 3.942451 -0.572231 0.492004 25 6 0 -2.835234 3.584357 -0.383869 26 6 0 5.139125 -0.645860 1.221777 27 6 0 3.981902 -0.108032 -0.832011 28 6 0 6.341861 -0.258902 0.652609 29 6 0 5.179290 0.280088 -1.412959 30 6 0 6.366926 0.207652 -0.670663 31 6 0 7.604539 0.605930 -1.262777 32 1 0 -1.531698 -2.009326 1.068490 33 1 0 -0.329672 1.063312 1.196386 34 1 0 -1.763204 0.383649 2.000259 35 1 0 -0.133375 -2.135630 -1.652288 36 1 0 -1.793945 -2.674870 -1.328518 37 1 0 -0.424959 -3.511925 -0.571091 38 1 0 -0.984558 1.224238 -1.279161 39 1 0 -2.686341 0.080421 -2.518311 40 1 0 -5.988809 -1.266198 0.920324 41 1 0 -5.089220 -0.205179 -3.151709 42 1 0 -3.685178 2.035977 2.223794 43 1 0 3.094480 -1.210527 3.240056 44 1 0 -2.900059 4.327743 -1.166289 45 1 0 5.137000 -1.019494 2.240733 46 1 0 3.056232 -0.054300 -1.394931 47 1 0 7.263713 -0.320175 1.221963 48 1 0 5.202740 0.640983 -2.436270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546392 4.266723 6.301645 0.000000 5 N 4.998377 3.466341 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058255 4.819704 7 N 5.870445 4.594911 6.344749 2.787847 1.350815 8 N 7.094322 4.641355 5.845247 4.734814 2.188177 9 N 9.345411 12.815762 15.676609 9.420775 11.088890 10 C 3.816027 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814175 12 C 3.593847 2.915782 6.358913 2.408902 1.444730 13 C 4.998080 2.372172 4.137866 2.423515 2.826774 14 C 3.952698 4.112573 6.391457 2.828921 4.996973 15 C 1.749285 4.155695 7.834306 2.983367 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590312 18 C 2.536819 6.254454 9.944073 4.298830 5.637173 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393722 4.115377 2.358400 4.140009 4.558643 21 C 5.883538 3.513152 5.730098 4.167512 1.340834 22 C 1.712618 6.012916 10.143153 5.040687 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078319 5.079522 6.601698 25 C 7.016889 5.123131 6.190616 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751400 27 C 4.966721 8.026104 10.984005 4.781696 6.661496 28 C 6.077430 9.993778 13.481186 7.369584 8.772059 29 C 6.285472 9.386905 12.191235 5.952825 7.821745 30 C 6.759673 10.293574 13.391768 7.157072 8.805773 31 C 8.184272 11.679867 14.638365 8.381187 10.045601 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242724 3.883171 7.410619 2.565366 2.075257 34 H 3.292183 2.292312 6.380721 3.357084 2.058581 35 H 4.400364 4.960456 6.932774 2.532554 5.180698 36 H 4.822495 3.921079 5.457001 3.124468 5.120378 37 H 3.893417 4.634325 7.088421 3.854440 5.911095 38 H 5.145712 4.566169 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834340 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370552 42 H 5.779753 3.089600 5.748989 4.832828 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612441 44 H 7.958826 6.123915 6.627224 4.579149 3.128667 45 H 4.435731 8.713092 12.650817 6.959606 8.008256 46 H 4.892906 7.391551 10.046688 3.844924 5.982845 47 H 6.781244 10.861346 14.483855 8.413126 9.690661 48 H 7.109329 9.854697 12.291999 6.109300 8.119328 6 7 8 9 10 6 N 0.000000 7 N 5.116436 0.000000 8 N 6.984055 2.255388 0.000000 9 N 7.602850 10.705916 12.821537 0.000000 10 C 3.190633 2.945205 4.382877 10.306586 0.000000 11 C 2.483552 4.439156 5.825467 10.024958 1.556565 12 C 3.570200 2.419505 3.596732 10.381863 1.549781 13 C 4.631069 3.311403 4.125344 11.732346 1.531776 14 C 3.005331 5.364983 6.865022 10.069399 2.546714 15 C 1.297479 4.891500 6.463654 8.861477 2.529085 16 C 5.500760 4.151337 4.295949 12.857698 2.570216 17 C 5.440477 3.593331 4.419228 12.084298 2.544849 18 C 1.375787 5.981896 7.792348 6.859242 4.381872 19 C 6.831899 5.041403 4.743089 14.145602 3.860762 20 C 6.782830 4.580415 4.854482 13.433751 3.839953 21 C 6.063975 2.199277 1.324018 12.357154 3.507061 22 C 2.314894 6.420810 7.942126 7.768187 4.752870 23 C 7.360570 5.196235 4.986554 14.383585 4.326882 24 C 2.448881 6.707895 8.676392 5.391770 5.483909 25 C 6.430238 1.323550 1.353589 11.829821 4.039280 26 C 3.734633 7.908866 9.797708 4.832220 6.781079 27 C 2.827772 6.492951 8.628800 4.832619 5.528857 28 C 4.870017 8.770224 10.740957 3.509772 7.875783 29 C 4.211878 7.512627 9.682201 3.509991 6.822323 30 C 5.063326 8.595659 10.690721 2.592111 7.896363 31 C 6.457772 9.729991 11.842421 1.163507 9.212524 32 H 3.327925 4.925528 5.933017 10.929879 2.141533 33 H 2.997225 2.717273 4.209217 9.414378 2.165401 34 H 4.020360 3.298785 3.917583 11.044445 2.202766 35 H 2.764024 5.292033 7.051116 9.268229 2.818814 36 H 4.039422 5.459979 6.747358 11.021169 2.763028 37 H 3.252522 6.374582 7.829928 10.138483 3.497047 38 H 3.751704 1.945939 4.034375 9.612805 1.929712 39 H 5.198541 3.498035 4.753679 11.357115 2.708862 40 H 7.576366 5.866060 5.271756 15.004215 4.724331 41 H 7.518579 5.170313 5.458698 13.820470 4.711520 42 H 6.401221 3.227051 2.154068 12.969361 3.907833 43 H 3.358744 7.255680 8.681539 7.738356 5.765999 44 H 7.142046 2.102564 2.149592 12.017224 4.873372 45 H 4.093715 8.330636 10.071052 5.636206 7.081815 46 H 2.451907 5.724619 7.913651 5.653692 4.736417 47 H 5.836860 9.731906 11.644288 3.490803 8.861387 48 H 4.845710 7.640572 9.859542 3.491151 7.146737 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829226 4.486600 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665093 4.402280 5.860726 4.277701 2.217202 19 C 4.445807 4.370859 2.449836 4.852879 5.828857 20 C 4.740003 4.792661 2.440234 4.674399 6.151393 21 C 4.803385 2.523904 3.401646 5.991367 5.400267 22 C 3.912923 4.502697 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525294 6.981923 5.317982 3.577937 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153825 6.678336 8.287731 6.582857 4.722097 27 C 5.200118 5.759652 6.970128 5.365717 4.115426 28 C 7.343974 7.804666 9.381879 7.655478 5.970183 29 C 6.561703 7.031615 8.235466 6.632380 5.500953 30 C 7.521939 7.961407 9.361824 7.679715 6.298334 31 C 8.895120 9.283986 10.655551 8.982841 7.708571 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162144 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378742 7.006461 42 H 4.968735 2.862451 3.710865 6.238009 5.567077 43 H 4.949706 5.363118 7.152790 5.830721 3.498245 44 H 6.419516 4.448302 4.798235 7.183158 6.978521 45 H 6.339610 6.865954 8.569702 6.883040 4.849194 46 H 4.546128 5.144309 6.109910 4.615901 3.708378 47 H 8.285433 8.716948 10.374166 8.627443 6.868295 48 H 7.026934 7.458834 8.474962 6.967886 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751354 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091336 6.838646 4.145975 4.710843 22 C 6.647814 7.242812 1.373360 8.010552 8.523331 23 C 2.370401 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467749 9.231645 9.085136 25 C 4.601332 4.081842 7.278761 5.196785 4.729751 26 C 9.105950 9.076191 2.508231 10.472748 10.449036 27 C 8.052216 7.459982 2.478453 9.349474 8.834828 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368404 8.618606 3.758438 10.645421 9.979152 30 C 10.413024 9.855469 4.267171 11.730549 11.230191 31 C 11.752565 11.064294 5.695749 13.053176 12.426114 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610847 5.446873 5.718831 34 H 2.909497 4.161985 4.710926 4.189727 5.156945 35 H 4.552308 3.809457 4.074758 5.574074 4.968762 36 H 3.364314 2.985233 5.339778 4.150929 3.836322 37 H 4.554220 4.615818 4.323930 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869913 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591609 7.107778 3.979092 5.090572 43 H 7.566524 8.278674 2.219612 8.920998 9.547907 44 H 5.482120 4.606843 7.994550 5.956905 5.141094 45 H 9.245343 9.484008 2.740933 10.617536 10.833431 46 H 7.273097 6.486967 2.665758 8.524210 7.850017 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695553 8.687899 4.628098 10.914042 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711863 8.834450 0.000000 24 C 7.857932 2.536433 9.744887 0.000000 25 C 2.089669 7.649413 5.229558 7.998837 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168600 27 C 7.979789 3.768084 9.669155 1.403586 7.765817 28 C 10.001064 4.411828 12.147704 2.425106 10.003200 29 C 9.135300 4.951212 10.891636 2.425923 8.729823 30 C 10.085404 5.212707 12.075194 2.799659 9.806331 31 C 11.320492 6.617608 13.334539 4.228263 10.891848 32 H 4.797424 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774731 6.101612 4.628411 3.889822 34 H 2.645932 4.495236 5.140690 5.978548 4.132535 35 H 6.304373 4.871088 5.720394 4.863596 6.451913 36 H 5.961850 5.803232 4.323605 6.375080 6.415183 37 H 6.875982 4.698003 5.949084 5.370871 7.496779 38 H 3.671570 5.579670 5.076559 5.535318 3.129970 39 H 4.555893 7.206188 3.375134 7.309503 4.105555 40 H 4.635722 8.529857 2.164046 9.964686 5.930754 41 H 5.521442 9.389664 2.146654 9.745894 5.205956 42 H 1.080770 6.920714 4.803146 8.245155 3.149570 43 H 7.583070 1.081193 9.807264 2.945890 8.443059 44 H 3.134987 8.478675 5.778038 8.577857 1.081206 45 H 9.134332 2.739035 11.322260 2.164496 9.572903 46 H 7.321219 4.028627 8.747726 2.148060 6.997959 47 H 10.884309 5.077076 13.148076 3.409861 10.945903 48 H 9.437072 5.892747 11.026522 3.411013 8.802547 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134053 8.076501 7.512414 8.386173 33 H 5.729717 4.906742 6.822998 6.145794 7.004459 34 H 7.021971 6.424154 8.241427 7.736860 8.559428 35 H 6.186997 4.660420 7.124840 5.841009 6.979145 36 H 7.660833 6.339999 8.715108 7.573963 8.679949 37 H 6.510587 5.574495 7.607198 6.818776 7.744345 38 H 6.873969 5.161454 7.720612 6.237174 7.446343 39 H 8.703658 6.880740 9.574879 7.945427 9.240759 40 H 11.149288 10.189559 12.374641 11.513541 12.544626 41 H 11.132862 9.363530 12.047628 10.425978 11.728993 42 H 9.277102 8.527534 10.405605 9.741043 10.619108 43 H 2.927947 4.311003 4.259807 5.312147 5.292812 44 H 9.750286 8.194464 10.476584 9.039925 10.153709 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319158 3.301868 0.000000 34 H 9.922269 2.578394 1.778530 0.000000 35 H 8.218466 3.061681 4.287973 4.726966 0.000000 36 H 9.954872 2.501473 4.742705 4.520646 1.775697 37 H 9.050304 2.484130 4.905696 4.855743 1.774315 38 H 8.611339 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621861 3.489773 40 H 13.894240 4.521065 6.126064 4.663045 6.454483 41 H 12.859140 5.806977 6.570259 6.160508 5.525876 42 H 11.902056 4.726170 3.641575 2.544433 6.711306 43 H 6.626889 5.172553 4.590397 5.260760 5.933793 44 H 11.144855 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842912 5.942494 7.045527 6.646670 46 H 4.597876 5.562344 4.407757 5.911521 3.817298 47 H 2.673531 8.957458 7.718432 9.087704 8.140892 48 H 2.673378 8.041153 6.631903 8.262771 6.066164 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131071 4.670167 2.395804 0.000000 40 H 4.963721 6.182559 6.006874 4.954179 0.000000 41 H 4.503580 6.272916 4.732644 2.501317 4.303076 42 H 6.195786 7.015670 4.496995 5.225843 4.232033 43 H 6.849298 5.675186 6.556672 8.260946 9.374988 44 H 7.091290 8.242620 3.648785 4.462442 6.722091 45 H 7.969807 6.712224 7.409281 9.222959 11.206603 46 H 5.513259 4.975196 4.239816 5.852971 9.414981 47 H 9.700037 8.515750 8.756415 10.637373 13.289669 48 H 7.821484 7.238546 6.321530 7.909397 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990838 0.000000 43 H 10.432561 7.585272 0.000000 44 H 5.411257 4.166685 9.274848 0.000000 45 H 11.589525 9.336328 2.281891 10.236946 0.000000 46 H 8.334112 7.931648 4.777178 7.398107 4.298749 47 H 13.104854 11.244259 4.716772 11.428437 2.459644 48 H 10.351439 10.131994 6.331945 8.992242 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3057764208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515115431 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2117 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3345 2941. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001402 -0.000001660 -0.000001355 2 9 0.000000785 -0.000001131 0.000000861 3 9 -0.000000726 0.000000890 0.000002560 4 8 -0.000000528 0.000000781 0.000000577 5 7 0.000000384 -0.000000543 0.000002272 6 7 0.000000297 -0.000000078 -0.000001586 7 7 -0.000000180 0.000000130 0.000002576 8 7 0.000000359 -0.000000467 0.000003885 9 7 -0.000000835 0.000001151 -0.000003226 10 6 -0.000000140 0.000000061 0.000000503 11 6 0.000000064 -0.000000201 -0.000000661 12 6 0.000000418 -0.000000692 0.000001129 13 6 -0.000000302 0.000000234 0.000001156 14 6 -0.000000402 0.000000530 -0.000001246 15 6 0.000000276 -0.000000680 -0.000000933 16 6 0.000000328 -0.000000328 0.000001299 17 6 -0.000000698 0.000001089 0.000001541 18 6 0.000000484 -0.000000769 -0.000001385 19 6 0.000000177 -0.000000140 0.000001850 20 6 -0.000000915 0.000001345 0.000001867 21 6 0.000000577 -0.000000811 0.000003054 22 6 0.000001048 -0.000001540 -0.000001948 23 6 -0.000000524 0.000000685 0.000002133 24 6 0.000000199 -0.000000332 -0.000002095 25 6 -0.000000266 0.000000268 0.000003675 26 6 0.000000650 -0.000000777 -0.000002680 27 6 -0.000000359 0.000000570 -0.000001901 28 6 0.000000291 -0.000000425 -0.000002953 29 6 -0.000000655 0.000000949 -0.000002191 30 6 -0.000000361 0.000000412 -0.000002625 31 6 -0.000000385 0.000000884 -0.000003108 32 1 0.000000506 -0.000000712 -0.000000561 33 1 0.000000592 -0.000000779 0.000000858 34 1 0.000000916 -0.000001312 0.000001089 35 1 -0.000000702 0.000001058 -0.000001298 36 1 -0.000000571 0.000000833 -0.000000872 37 1 -0.000000216 0.000000334 -0.000002018 38 1 -0.000000571 0.000000796 0.000001248 39 1 -0.000001135 0.000001581 0.000001274 40 1 0.000000413 -0.000000633 0.000001909 41 1 -0.000001420 0.000001975 0.000002176 42 1 0.000001017 -0.000001469 0.000003002 43 1 0.000001391 -0.000002080 -0.000002237 44 1 -0.000000528 0.000000696 0.000004120 45 1 0.000001021 -0.000001422 -0.000002967 46 1 -0.000000648 0.000000902 -0.000001391 47 1 0.000000553 -0.000000759 -0.000003475 48 1 -0.000001082 0.000001586 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004120 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000041 Search for a local minimum. Step number 257 out of a maximum of 270 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 257 DE= -2.68D-11 DEPred=-6.08D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.89067272D-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: 0.76417 0.23583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 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 3.30567 0.00000 -0.00000 0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 -0.00000 0.00000 0.00000 2.59986 R12 2.50115 0.00000 0.00000 -0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 -0.00000 0.00000 -0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 0.00000 2.63048 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62265 0.00000 -0.00000 0.00000 0.00000 2.62265 R37 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 R38 2.04236 0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R47 2.65192 0.00000 0.00000 -0.00000 0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 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-3.13626 0.00000 -0.00000 0.00000 0.00000 -3.13626 D81 0.00085 0.00000 -0.00000 0.00000 0.00000 0.00085 D82 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 -0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D89 -2.96709 0.00000 0.00001 0.00000 0.00001 -2.96708 D90 0.17658 0.00000 0.00001 0.00000 0.00001 0.17659 D91 0.18920 0.00000 0.00001 0.00000 0.00001 0.18921 D92 -2.95031 0.00000 0.00001 0.00000 0.00001 -2.95030 D93 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 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D116 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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 0.000012 0.000004 NO Predicted change in Energy=-4.979465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634632 2.626965 2 9 0 -3.562394 -1.014976 1.752431 3 9 0 -6.953973 -0.905600 -1.479296 4 8 0 -0.769888 0.274400 -1.204653 5 7 0 -2.137326 1.986085 0.763325 6 7 0 1.555952 -1.069004 0.257763 7 7 0 -1.854304 2.696408 -0.350246 8 7 0 -3.725065 3.486015 0.631359 9 7 0 8.612461 0.930620 -1.744867 10 6 0 -1.497531 -0.216586 -0.102440 11 6 0 -0.873337 -1.583199 0.304556 12 6 0 -1.380394 0.793582 1.067030 13 6 0 -2.971693 -0.418616 -0.466269 14 6 0 -0.802359 -2.536722 -0.889498 15 6 0 0.488934 -1.406951 0.914054 16 6 0 -3.934269 -0.801747 0.468442 17 6 0 -3.417891 -0.209620 -1.772297 18 6 0 2.655407 -0.964879 1.078217 19 6 0 -5.274558 -0.971997 0.160047 20 6 0 -4.752585 -0.369375 -2.133823 21 6 0 -3.259316 2.458878 1.324967 22 6 0 2.411233 -1.234831 2.402461 23 6 0 -5.660636 -0.748161 -1.155007 24 6 0 3.942448 -0.572231 0.492006 25 6 0 -2.835221 3.584357 -0.383880 26 6 0 5.139123 -0.645869 1.221776 27 6 0 3.981897 -0.108017 -0.832004 28 6 0 6.341858 -0.258905 0.652610 29 6 0 5.179283 0.280109 -1.412949 30 6 0 6.366920 0.207665 -0.670657 31 6 0 7.604533 0.605950 -1.262768 32 1 0 -1.531701 -2.009328 1.068488 33 1 0 -0.329663 1.063307 1.196374 34 1 0 -1.763195 0.383651 2.000252 35 1 0 -0.133377 -2.135642 -1.652288 36 1 0 -1.793949 -2.674876 -1.328520 37 1 0 -0.424967 -3.511934 -0.571089 38 1 0 -0.984557 1.224228 -1.279172 39 1 0 -2.686346 0.080410 -2.518313 40 1 0 -5.988809 -1.266185 0.920336 41 1 0 -5.089228 -0.205186 -3.151703 42 1 0 -3.685160 2.035990 2.223793 43 1 0 3.094478 -1.210542 3.240055 44 1 0 -2.900047 4.327740 -1.166303 45 1 0 5.136999 -1.019515 2.240727 46 1 0 3.056225 -0.054279 -1.394922 47 1 0 7.263712 -0.320184 1.221962 48 1 0 5.202732 0.641016 -2.436256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454403 0.000000 3 F 8.770165 4.686025 0.000000 4 O 4.546399 4.266723 6.301645 0.000000 5 N 4.998383 3.466341 6.049073 2.944943 0.000000 6 N 2.562184 5.332393 8.686938 3.058256 4.819695 7 N 5.870453 4.594909 6.344749 2.787846 1.350815 8 N 7.094327 4.641356 5.845254 4.734815 2.188177 9 N 9.345411 12.815752 15.676609 9.420771 11.088866 10 C 3.816031 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106484 6.373021 2.395640 3.814174 12 C 3.593853 2.915782 6.358913 2.408902 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826775 14 C 3.952695 4.112577 6.391461 2.828920 4.996974 15 C 1.749285 4.155692 7.834306 2.983370 4.293326 16 C 5.234478 1.353656 3.594869 3.737733 3.329860 17 C 6.232852 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254448 9.944073 4.298833 5.637166 19 C 6.553960 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558645 21 C 5.883542 3.513153 5.730104 4.167514 1.340834 22 C 1.712618 6.012910 10.143151 5.040693 5.809514 23 C 7.505219 3.595414 1.342636 4.996749 4.854875 24 C 3.975862 7.622817 11.078319 5.079523 6.601685 25 C 7.016896 5.123131 6.190619 3.986863 2.087489 26 C 4.703081 8.725494 12.393798 6.453749 7.751391 27 C 4.966720 8.026095 10.984005 4.781691 6.661473 28 C 6.077430 9.993771 13.481186 7.369585 8.772047 29 C 6.285472 9.386895 12.191235 5.952820 7.821719 30 C 6.759672 10.293565 13.391768 7.157070 8.805753 31 C 8.184271 11.679858 14.638366 8.381183 10.045578 32 H 2.797563 2.362250 6.091834 3.311034 4.052559 33 H 3.242733 3.883170 7.410620 2.565366 2.075257 34 H 3.292186 2.292311 6.380721 3.357084 2.058581 35 H 4.400361 4.960460 6.932782 2.532554 5.180698 36 H 4.822492 3.921086 5.457006 3.124464 5.120379 37 H 3.893412 4.634327 7.088423 3.854439 5.911095 38 H 5.145720 4.566169 6.341147 0.976631 2.465988 39 H 6.426539 4.495174 4.501601 2.331555 3.834342 40 H 6.972095 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762111 5.370554 42 H 5.779755 3.089603 5.748996 4.832830 2.128672 43 H 2.449533 6.823871 11.105703 6.074028 6.612441 44 H 7.958834 6.123914 6.627226 4.579150 3.128667 45 H 4.435732 8.713088 12.650817 6.959611 8.008255 46 H 4.892905 7.391542 10.046688 3.844916 5.982816 47 H 6.781245 10.861339 14.483855 8.413128 9.690652 48 H 7.109329 9.854687 12.292001 6.109292 8.119297 6 7 8 9 10 6 N 0.000000 7 N 5.116428 0.000000 8 N 6.984046 2.255388 0.000000 9 N 7.602850 10.705892 12.821506 0.000000 10 C 3.190630 2.945204 4.382878 10.306579 0.000000 11 C 2.483552 4.439155 5.825468 10.024958 1.556565 12 C 3.570191 2.419505 3.596732 10.381844 1.549781 13 C 4.631068 3.311403 4.125348 11.732342 1.531776 14 C 3.005334 5.364982 6.865026 10.069406 2.546714 15 C 1.297479 4.891499 6.463653 8.861477 2.529085 16 C 5.500758 4.151336 4.295953 12.857692 2.570216 17 C 5.440478 3.593331 4.419235 12.084298 2.544848 18 C 1.375787 5.981891 7.792340 6.859242 4.381871 19 C 6.831898 5.041402 4.743094 14.145598 3.860762 20 C 6.782831 4.580415 4.854489 13.433753 3.839953 21 C 6.063966 2.199276 1.324018 12.357125 3.507063 22 C 2.314894 6.420813 7.942124 7.768187 4.752871 23 C 7.360570 5.196234 4.986560 14.383585 4.326882 24 C 2.448881 6.707885 8.676377 5.391770 5.483906 25 C 6.430231 1.323550 1.353589 11.829794 4.039281 26 C 3.734633 7.908861 9.797698 4.832220 6.781078 27 C 2.827772 6.492929 8.628774 4.832619 5.528850 28 C 4.870017 8.770215 10.740941 3.509772 7.875781 29 C 4.211878 7.512602 9.682171 3.509991 6.822316 30 C 5.063325 8.595640 10.690696 2.592111 7.896357 31 C 6.457772 9.729969 11.842393 1.163507 9.212518 32 H 3.327925 4.925528 5.933019 10.929880 2.141533 33 H 2.997213 2.717274 4.209217 9.414355 2.165401 34 H 4.020350 3.298785 3.917584 11.044425 2.202766 35 H 2.764026 5.292033 7.051120 9.268236 2.818815 36 H 4.039425 5.459977 6.747363 11.021175 2.763027 37 H 3.252528 6.374581 7.829931 10.138497 3.497047 38 H 3.751702 1.945939 4.034376 9.612794 1.929712 39 H 5.198543 3.498036 4.753685 11.357117 2.708862 40 H 7.576364 5.866059 5.271759 15.004210 4.724331 41 H 7.518581 5.170314 5.458706 13.820475 4.711520 42 H 6.401211 3.227051 2.154068 12.969332 3.907836 43 H 3.358744 7.255684 8.681538 7.738355 5.766001 44 H 7.142040 2.102564 2.149592 12.017196 4.873372 45 H 4.093715 8.330639 10.071050 5.636206 7.081816 46 H 2.451908 5.724589 7.913620 5.653692 4.736407 47 H 5.836860 9.731900 11.644276 3.490803 8.861385 48 H 4.845711 7.640539 9.859505 3.491151 7.146727 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891389 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829230 4.486599 17 C 3.560168 3.635875 1.395881 3.610505 4.890130 18 C 3.665094 4.402272 5.860725 4.277703 2.217201 19 C 4.445807 4.370859 2.449836 4.852883 5.828856 20 C 4.740003 4.792661 2.440234 4.674401 6.151394 21 C 4.803386 2.523904 3.401650 5.991370 5.400265 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063091 2.795241 5.183850 6.521673 24 C 4.924326 5.525282 6.981921 5.317986 3.577938 25 C 5.570150 3.465557 4.006145 6.469605 6.135779 26 C 6.153825 6.678328 8.287730 6.582858 4.722097 27 C 5.200118 5.759633 6.970125 5.365726 4.115426 28 C 7.343974 7.804656 9.381878 7.655481 5.970183 29 C 6.561704 7.031594 8.235462 6.632389 5.500953 30 C 7.521939 7.961390 9.361821 7.679721 6.298334 31 C 8.895120 9.283968 10.655547 8.982848 7.708571 32 H 1.094815 2.806992 2.638071 2.154946 2.114161 33 H 2.845157 1.092482 3.455546 4.187423 2.617629 34 H 2.745129 1.088800 2.861437 4.219294 3.075414 35 H 2.163787 4.186896 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165135 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728876 39 H 3.744755 3.881857 2.131041 3.612732 4.906709 40 H 5.162144 5.049915 3.426957 5.638176 6.479275 41 H 5.623023 5.705322 3.426524 5.378743 7.006462 42 H 4.968737 2.862451 3.710870 6.238014 5.567074 43 H 4.949706 5.363117 7.152790 5.830720 3.498245 44 H 6.419516 4.448302 4.798237 7.183158 6.978521 45 H 6.339609 6.865952 8.569702 6.883037 4.849193 46 H 4.546129 5.144284 6.109904 4.615913 3.708379 47 H 8.285433 8.716940 10.374165 8.627444 6.868295 48 H 7.026935 7.458809 8.474957 6.967898 6.135034 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619839 6.751356 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438149 4.091341 6.838637 4.145979 4.710849 22 C 6.647811 7.242814 1.373359 8.010549 8.523331 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880095 7.709290 1.467750 9.231642 9.085138 25 C 4.601333 4.081845 7.278755 5.196786 4.729754 26 C 9.105946 9.076193 2.508231 10.472745 10.449038 27 C 8.052211 7.459982 2.478453 9.349470 8.834830 28 C 10.292103 10.056606 3.777494 11.648702 11.439541 29 C 9.368398 8.618606 3.758438 10.645417 9.979153 30 C 10.413019 9.855469 4.267171 11.730546 11.230193 31 C 11.752559 11.064294 5.695749 13.053172 12.426116 32 H 2.755111 3.855739 4.315420 3.988772 4.828906 33 H 4.123287 4.468837 3.610837 5.446873 5.718831 34 H 2.909497 4.161985 4.710916 4.189727 5.156945 35 H 4.552313 3.809462 4.074759 5.574081 4.968769 36 H 3.364320 2.985233 5.339779 4.150936 3.836323 37 H 4.554222 4.615818 4.323934 5.523077 5.571903 38 H 3.982403 2.867091 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523956 3.870403 2.149298 40 H 2.154308 3.869912 8.650906 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346052 4.591615 7.107767 3.979098 5.090579 43 H 7.566521 8.278676 2.219611 8.920993 9.547907 44 H 5.482120 4.606846 7.994546 5.956906 5.141097 45 H 9.245341 9.484010 2.740933 10.617534 10.833432 46 H 7.273090 6.486966 2.665758 8.524206 7.850018 47 H 11.233631 11.093892 4.655401 12.600029 12.476181 48 H 9.695547 8.687898 4.628098 10.914038 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852708 0.000000 23 C 4.711868 8.834449 0.000000 24 C 7.857916 2.536433 9.744887 0.000000 25 C 2.089669 7.649415 5.229561 7.998825 0.000000 26 C 8.954546 3.030228 11.058678 1.403573 9.168594 27 C 7.979764 3.768084 9.669154 1.403586 7.765793 28 C 10.001048 4.411828 12.147704 2.425106 10.003188 29 C 9.135271 4.951212 10.891635 2.425923 8.729795 30 C 10.085381 5.212706 12.075194 2.799659 9.806309 31 C 11.320465 6.617608 13.334539 4.228263 10.891823 32 H 4.797426 4.233918 4.856189 5.688927 5.924344 33 H 3.247618 3.774731 6.101612 4.628396 3.889822 34 H 2.645932 4.495232 5.140690 5.978535 4.132535 35 H 6.304376 4.871087 5.720401 4.863599 6.451915 36 H 5.961855 5.803232 4.323610 6.375083 6.415184 37 H 6.875984 4.698002 5.949087 5.370878 7.496780 38 H 3.671571 5.579676 5.076559 5.535315 3.129970 39 H 4.555898 7.206191 3.375134 7.309506 4.105559 40 H 4.635725 8.529852 2.164046 9.964682 5.930754 41 H 5.521448 9.389666 2.146654 9.745897 5.205961 42 H 1.080770 6.920708 4.803154 8.245138 3.149570 43 H 7.583067 1.081193 9.807261 2.945889 8.443062 44 H 3.134987 8.478677 5.778040 8.577846 1.081206 45 H 9.134328 2.739036 11.322260 2.164496 9.572905 46 H 7.321189 4.028626 8.747725 2.148060 6.997929 47 H 10.884296 5.077076 13.148076 3.409861 10.945895 48 H 9.437038 5.892746 11.026521 3.411013 8.802511 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717365 2.451733 2.451645 1.428605 32 H 6.810464 6.134054 8.076502 7.512414 8.386174 33 H 5.729708 4.906716 6.822985 6.145767 7.004438 34 H 7.021961 6.424134 8.241415 7.736839 8.559411 35 H 6.186996 4.660429 7.124841 5.841018 6.979151 36 H 7.660833 6.340007 8.715111 7.573971 8.679955 37 H 6.510591 5.574511 7.607204 6.818793 7.744356 38 H 6.873970 5.161443 7.720610 6.237161 7.446335 39 H 8.703662 6.880742 9.574883 7.945429 9.240761 40 H 11.149284 10.189554 12.374637 11.513537 12.544622 41 H 11.132866 9.363533 12.047632 10.425982 11.728997 42 H 9.277089 8.527509 10.405588 9.741014 10.619083 43 H 2.927948 4.311002 4.259808 5.312146 5.292811 44 H 9.750281 8.194440 10.476573 9.039897 10.153688 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150609 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319136 3.301869 0.000000 34 H 9.922250 2.578396 1.778530 0.000000 35 H 8.218473 3.061681 4.287969 4.726965 0.000000 36 H 9.954878 2.501474 4.742703 4.520648 1.775697 37 H 9.050318 2.484129 4.905695 4.855742 1.774315 38 H 8.611329 4.033207 2.565757 3.473827 3.486037 39 H 10.380500 4.308753 4.507654 4.621861 3.489777 40 H 13.894235 4.521064 6.126064 4.663045 6.454490 41 H 12.859144 5.806973 6.570259 6.160509 5.525882 42 H 11.902028 4.726173 3.641574 2.544433 6.711310 43 H 6.626888 5.172553 4.590399 5.260756 5.933791 44 H 11.144830 6.857485 4.779711 5.184143 7.047408 45 H 4.583158 6.842912 5.942493 7.045523 6.646666 46 H 4.597876 5.562345 4.407726 5.911498 3.817312 47 H 2.673531 8.957458 7.718422 9.087693 8.140891 48 H 2.673378 8.041154 6.631872 8.262747 6.066176 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982532 4.821385 0.000000 39 H 3.131067 4.670166 2.395805 0.000000 40 H 4.963729 6.182562 6.006874 4.954179 0.000000 41 H 4.503580 6.272917 4.732645 2.501317 4.303077 42 H 6.195793 7.015674 4.496996 5.225848 4.232039 43 H 6.849297 5.675184 6.556679 8.260950 9.374982 44 H 7.091290 8.242621 3.648785 4.462445 6.722091 45 H 7.969805 6.712222 7.409286 9.222963 11.206600 46 H 5.513269 4.975216 4.239799 5.852972 9.414976 47 H 9.700038 8.515754 8.756415 10.637377 13.289665 48 H 7.821494 7.238566 6.321513 7.909398 11.838696 41 42 43 44 45 41 H 0.000000 42 H 5.990846 0.000000 43 H 10.432562 7.585265 0.000000 44 H 5.411261 4.166685 9.274852 0.000000 45 H 11.589528 9.336321 2.281894 10.236948 0.000000 46 H 8.334115 7.931619 4.777176 7.398077 4.298749 47 H 13.104858 11.244243 4.716773 11.428430 2.459645 48 H 10.351443 10.131961 6.331944 8.992205 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3059841610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2517192970 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2411 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001128 -0.000001713 -0.000001298 2 9 0.000000842 -0.000001175 0.000001076 3 9 -0.000000604 0.000000904 0.000002585 4 8 -0.000000514 0.000000760 0.000000610 5 7 0.000000274 -0.000000400 0.000002226 6 7 -0.000000011 -0.000000260 -0.000001273 7 7 -0.000000150 0.000000223 0.000002601 8 7 0.000000166 -0.000000523 0.000004027 9 7 -0.000000739 0.000001147 -0.000003279 10 6 -0.000000060 0.000000079 0.000000547 11 6 0.000000211 -0.000000298 -0.000000574 12 6 0.000000505 -0.000000754 0.000001168 13 6 -0.000000153 0.000000263 0.000001134 14 6 -0.000000370 0.000000608 -0.000001206 15 6 0.000000509 -0.000000525 -0.000001245 16 6 0.000000192 -0.000000308 0.000001148 17 6 -0.000000776 0.000001111 0.000001429 18 6 0.000000607 -0.000000601 -0.000001973 19 6 0.000000024 -0.000000147 0.000001707 20 6 -0.000000968 0.000001323 0.000001951 21 6 0.000000568 -0.000000915 0.000003146 22 6 0.000001058 -0.000001552 -0.000001833 23 6 -0.000000514 0.000000662 0.000002177 24 6 0.000000216 -0.000000301 -0.000002166 25 6 0.000000009 0.000000187 0.000003504 26 6 0.000000474 -0.000000758 -0.000002720 27 6 -0.000000343 0.000000504 -0.000001761 28 6 0.000000365 -0.000000330 -0.000003147 29 6 -0.000000549 0.000000907 -0.000002066 30 6 -0.000000234 0.000000455 -0.000002735 31 6 -0.000000756 0.000000790 -0.000002915 32 1 0.000000503 -0.000000709 -0.000000572 33 1 0.000000521 -0.000000793 0.000000846 34 1 0.000000922 -0.000001273 0.000001069 35 1 -0.000000738 0.000001027 -0.000001273 36 1 -0.000000568 0.000000824 -0.000000876 37 1 -0.000000231 0.000000358 -0.000002044 38 1 -0.000000580 0.000000796 0.000001233 39 1 -0.000001141 0.000001592 0.000001287 40 1 0.000000448 -0.000000637 0.000001909 41 1 -0.000001406 0.000001982 0.000002190 42 1 0.000001014 -0.000001456 0.000002968 43 1 0.000001530 -0.000002079 -0.000002066 44 1 -0.000000559 0.000000740 0.000004104 45 1 0.000001032 -0.000001418 -0.000002908 46 1 -0.000000608 0.000000888 -0.000001381 47 1 0.000000556 -0.000000758 -0.000003434 48 1 -0.000001100 0.000001556 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 258 out of a maximum of 270 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 258 DE= -1.82D-11 DEPred=-4.98D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.05651659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004775 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 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-3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.444353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634575 2.626974 2 9 0 -3.562404 -1.015004 1.752416 3 9 0 -6.953953 -0.905624 -1.479342 4 8 0 -0.769884 0.274444 -1.204621 5 7 0 -2.137363 1.986086 0.763363 6 7 0 1.555962 -1.068994 0.257763 7 7 0 -1.854334 2.696429 -0.350193 8 7 0 -3.725133 3.485982 0.631382 9 7 0 8.612490 0.930522 -1.744906 10 6 0 -1.497534 -0.216566 -0.102423 11 6 0 -0.873329 -1.583178 0.304560 12 6 0 -1.380419 0.793590 1.067061 13 6 0 -2.971689 -0.418605 -0.466269 14 6 0 -0.802345 -2.536688 -0.889503 15 6 0 0.488942 -1.406924 0.914057 16 6 0 -3.934269 -0.801762 0.468427 17 6 0 -3.417877 -0.209595 -1.772299 18 6 0 2.655417 -0.964857 1.078217 19 6 0 -5.274554 -0.972024 0.160017 20 6 0 -4.752566 -0.369361 -2.133840 21 6 0 -3.259376 2.458847 1.324987 22 6 0 2.411238 -1.234783 2.402465 23 6 0 -5.660621 -0.748173 -1.155037 24 6 0 3.942460 -0.572231 0.492000 25 6 0 -2.835269 3.584357 -0.383837 26 6 0 5.139130 -0.645830 1.221783 27 6 0 3.981919 -0.108079 -0.832031 28 6 0 6.341869 -0.258890 0.652608 29 6 0 5.179310 0.280023 -1.412985 30 6 0 6.366941 0.207616 -0.670680 31 6 0 7.604558 0.605875 -1.262800 32 1 0 -1.531690 -2.009320 1.068488 33 1 0 -0.329693 1.063327 1.196416 34 1 0 -1.763223 0.383645 2.000276 35 1 0 -0.133372 -2.135593 -1.652293 36 1 0 -1.793936 -2.674850 -1.328521 37 1 0 -0.424939 -3.511899 -0.571107 38 1 0 -0.984562 1.224270 -1.279131 39 1 0 -2.686330 0.080455 -2.518304 40 1 0 -5.988808 -1.266232 0.920295 41 1 0 -5.089201 -0.205162 -3.151720 42 1 0 -3.685229 2.035936 2.223798 43 1 0 3.094481 -1.210485 3.240061 44 1 0 -2.900096 4.327750 -1.166250 45 1 0 5.137000 -1.019426 2.240753 46 1 0 3.056253 -0.054368 -1.394959 47 1 0 7.263718 -0.320140 1.221971 48 1 0 5.202766 0.640882 -2.436309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454409 0.000000 3 F 8.770170 4.686025 0.000000 4 O 4.546373 4.266721 6.301646 0.000000 5 N 4.998357 3.466340 6.049070 2.944941 0.000000 6 N 2.562184 5.332407 8.686937 3.058259 4.819730 7 N 5.870421 4.594911 6.344752 2.787847 1.350814 8 N 7.094304 4.641344 5.845223 4.734806 2.188177 9 N 9.345413 12.815785 15.676610 9.420790 11.088957 10 C 3.816015 2.888186 5.669499 1.409044 2.451661 11 C 2.840377 3.106482 6.373019 2.395639 3.814175 12 C 3.593828 2.915781 6.358913 2.408901 1.444730 13 C 4.998075 2.372172 4.137866 2.423515 2.826771 14 C 3.952709 4.112564 6.391444 2.828925 4.996972 15 C 1.749286 4.155700 7.834306 2.983360 4.293333 16 C 5.234480 1.353656 3.594869 3.737732 3.329858 17 C 6.232846 3.618451 3.615814 2.751076 3.590308 18 C 2.536819 6.254466 9.944074 4.298826 5.637193 19 C 6.553966 2.338599 2.347826 4.869083 4.353896 20 C 7.393719 4.115377 2.358400 4.140011 4.558640 21 C 5.883523 3.513141 5.730080 4.167506 1.340835 22 C 1.712617 6.012924 10.143154 5.040672 5.809512 23 C 7.505221 3.595414 1.342636 4.996751 4.854872 24 C 3.975863 7.622839 11.078320 5.079524 6.601733 25 C 7.016866 5.123126 6.190607 3.986857 2.087488 26 C 4.703081 8.725512 12.393798 6.453742 7.751419 27 C 4.966722 8.026125 10.984007 4.781713 6.661564 28 C 6.077430 9.993793 13.481186 7.369585 8.772091 29 C 6.285474 9.386928 12.191236 5.952844 7.821819 30 C 6.759674 10.293594 13.391769 7.157082 8.805829 31 C 8.184273 11.679889 14.638366 8.381199 10.045663 32 H 2.797567 2.362249 6.091841 3.311034 4.052556 33 H 3.242699 3.883171 7.410619 2.565362 2.075257 34 H 3.292168 2.292314 6.380724 3.357084 2.058581 35 H 4.400375 4.960446 6.932753 2.532555 5.180697 36 H 4.822503 3.921064 5.456985 3.124478 5.120376 37 H 3.893437 4.634320 7.088412 3.854441 5.911095 38 H 5.145691 4.566168 6.341148 0.976631 2.465988 39 H 6.426529 4.495174 4.501600 2.331558 3.834336 40 H 6.972104 2.577398 2.611475 5.841756 5.043394 41 H 8.346438 5.199760 2.600922 4.762113 5.370548 42 H 5.779742 3.089583 5.748963 4.832820 2.128672 43 H 2.449532 6.823885 11.105707 6.074004 6.612435 44 H 7.958802 6.123911 6.627216 4.579145 3.128667 45 H 4.435732 8.713100 12.650818 6.959596 8.008255 46 H 4.892907 7.391576 10.046690 3.844953 5.982930 47 H 6.781245 10.861358 14.483855 8.413122 9.690682 48 H 7.109331 9.854723 12.292001 6.109327 8.119419 6 7 8 9 10 6 N 0.000000 7 N 5.116458 0.000000 8 N 6.984079 2.255388 0.000000 9 N 7.602850 10.705982 12.821625 0.000000 10 C 3.190643 2.945206 4.382868 10.306606 0.000000 11 C 2.483552 4.439157 5.825460 10.024957 1.556566 12 C 3.570226 2.419505 3.596731 10.381914 1.549781 13 C 4.631074 3.311404 4.125326 11.732359 1.531776 14 C 3.005322 5.364984 6.865008 10.069378 2.546714 15 C 1.297479 4.891500 6.463657 8.861477 2.529085 16 C 5.500766 4.151339 4.295933 12.857714 2.570215 17 C 5.440477 3.593331 4.419205 12.084301 2.544848 18 C 1.375788 5.981908 7.792371 6.859242 4.381877 19 C 6.831904 5.041406 4.743070 14.145614 3.860761 20 C 6.782829 4.580417 4.854456 13.433751 3.839952 21 C 6.064001 2.199277 1.324018 12.357234 3.507053 22 C 2.314893 6.420799 7.942129 7.768189 4.752865 23 C 7.360571 5.196238 4.986530 14.383590 4.326881 24 C 2.448881 6.707924 8.676434 5.391770 5.483919 25 C 6.430260 1.323549 1.353590 11.829900 4.039275 26 C 3.734635 7.908877 9.797735 4.832220 6.781084 27 C 2.827769 6.493018 8.628876 4.832620 5.528879 28 C 4.870019 8.770249 10.740999 3.509771 7.875792 29 C 4.211876 7.512702 9.682289 3.509992 6.822346 30 C 5.063325 8.595712 10.690791 2.592111 7.896379 31 C 6.457771 9.730051 11.842501 1.163507 9.212543 32 H 3.327924 4.925529 5.933009 10.929878 2.141534 33 H 2.997258 2.717269 4.209220 9.414438 2.165400 34 H 4.020385 3.298785 3.917584 11.044495 2.202768 35 H 2.764018 5.292033 7.051101 9.268210 2.818812 36 H 4.039416 5.459983 6.747340 11.021151 2.763030 37 H 3.252503 6.374583 7.829916 10.138443 3.497048 38 H 3.751715 1.945940 4.034369 9.612837 1.929712 39 H 5.198540 3.498035 4.753657 11.357116 2.708863 40 H 7.576371 5.866063 5.271738 15.004229 4.724330 41 H 7.518575 5.170314 5.458670 13.820464 4.711520 42 H 6.401248 3.227051 2.154069 12.969443 3.907823 43 H 3.358744 7.255665 8.681540 7.738361 5.765993 44 H 7.142066 2.102564 2.149591 12.017305 4.873368 45 H 4.093719 8.330626 10.071056 5.636205 7.081814 46 H 2.451903 5.724708 7.913743 5.653693 4.736446 47 H 5.836862 9.731919 11.644321 3.490802 8.861392 48 H 4.845707 7.640668 9.859650 3.491152 7.146765 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061283 0.000000 15 C 1.502776 2.891398 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829216 4.486603 17 C 3.560168 3.635874 1.395881 3.610498 4.890127 18 C 3.665094 4.402298 5.860729 4.277697 2.217202 19 C 4.445805 4.370859 2.449836 4.852867 5.828859 20 C 4.740002 4.792660 2.440234 4.674390 6.151391 21 C 4.803380 2.523903 3.401631 5.991356 5.400272 22 C 3.912923 4.502695 6.153997 4.781122 2.437255 23 C 5.074034 5.063090 2.795242 5.183834 6.521674 24 C 4.924325 5.525324 6.981929 5.317972 3.577937 25 C 5.570146 3.465555 4.006135 6.469596 6.135780 26 C 6.153827 6.678352 8.287734 6.582857 4.722098 27 C 5.200115 5.759707 6.970142 5.365691 4.115424 28 C 7.343975 7.804692 9.381884 7.655473 5.970184 29 C 6.561701 7.031673 8.235480 6.632352 5.500952 30 C 7.521938 7.961451 9.361834 7.679698 6.298334 31 C 8.895119 9.284034 10.655562 8.982821 7.708571 32 H 1.094815 2.806989 2.638077 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187430 2.617638 34 H 2.745133 1.088800 2.861440 4.219296 3.075427 35 H 2.163787 4.186899 3.522889 1.090986 2.739414 36 H 2.169382 4.235550 2.687233 1.093196 3.442139 37 H 2.165134 4.704653 4.008165 1.093091 2.733461 38 H 3.225247 2.418017 2.703416 3.785474 3.728869 39 H 3.744758 3.881856 2.131042 3.612731 4.906704 40 H 5.162141 5.049916 3.426957 5.638157 6.479280 41 H 5.623022 5.705320 3.426524 5.378733 7.006458 42 H 4.968727 2.862449 3.710845 6.237993 5.567083 43 H 4.949705 5.363113 7.152787 5.830726 3.498245 44 H 6.419513 4.448301 4.798228 7.183151 6.978520 45 H 6.339615 6.865954 8.569701 6.883052 4.849198 46 H 4.546123 5.144378 6.109927 4.615861 3.708375 47 H 8.285435 8.716966 10.374169 8.627443 6.868297 48 H 7.026930 7.458904 8.474980 6.967849 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619850 6.751353 0.000000 19 C 1.385810 2.786107 7.982956 0.000000 20 C 2.761950 1.391988 8.096304 2.428467 0.000000 21 C 3.438131 4.091318 6.838671 4.145959 4.710823 22 C 6.647817 7.242807 1.373359 8.010557 8.523327 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880109 7.709288 1.467749 9.231652 9.085135 25 C 4.601325 4.081830 7.278777 5.196778 4.729739 26 C 9.105956 9.076189 2.508231 10.472754 10.449033 27 C 8.052231 7.459986 2.478453 9.349485 8.834829 28 C 10.292116 10.056603 3.777494 11.648712 11.439536 29 C 9.368420 8.618611 3.758438 10.645432 9.979152 30 C 10.413037 9.855471 4.267171 11.730559 11.230190 31 C 11.752579 11.064296 5.695749 13.053187 12.426113 32 H 2.755115 3.855747 4.315421 3.988776 4.828914 33 H 4.123287 4.468834 3.610870 5.446874 5.718829 34 H 2.909501 4.161987 4.710947 4.189731 5.156947 35 H 4.552294 3.809442 4.074758 5.574057 4.968744 36 H 3.364299 2.985231 5.339776 4.150911 3.836314 37 H 4.554214 4.615815 4.323920 5.523067 5.571896 38 H 3.982403 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523948 3.870403 2.149297 40 H 2.154308 3.869913 8.650918 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346025 4.591588 7.107806 3.979067 5.090547 43 H 7.566528 8.278668 2.219612 8.921002 9.547902 44 H 5.482114 4.606831 7.994564 5.956899 5.141083 45 H 9.245347 9.484004 2.740934 10.617540 10.833427 46 H 7.273115 6.486974 2.665757 8.524223 7.850020 47 H 11.233641 11.093887 4.655401 12.600038 12.476175 48 H 9.695572 8.687906 4.628097 10.914056 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852717 0.000000 23 C 4.711844 8.834451 0.000000 24 C 7.857974 2.536434 9.744889 0.000000 25 C 2.089669 7.649407 5.229549 7.998871 0.000000 26 C 8.954584 3.030227 11.058679 1.403573 9.168617 27 C 7.979862 3.768086 9.669159 1.403586 7.765888 28 C 10.001105 4.411828 12.147706 2.425106 10.003232 29 C 9.135381 4.951214 10.891640 2.425923 8.729905 30 C 10.085471 5.212708 12.075197 2.799660 9.806393 31 C 11.320566 6.617610 13.334543 4.228264 10.891920 32 H 4.797417 4.233920 4.856195 5.688926 5.924339 33 H 3.247623 3.774728 6.101611 4.628449 3.889820 34 H 2.645932 4.495240 5.140694 5.978580 4.132534 35 H 6.304362 4.871094 5.720374 4.863589 6.451904 36 H 5.961834 5.803235 4.323591 6.375072 6.415176 37 H 6.875973 4.698008 5.949077 5.370849 7.496773 38 H 3.671566 5.579655 5.076560 5.535329 3.129966 39 H 4.555878 7.206179 3.375134 7.309500 4.105541 40 H 4.635707 8.529864 2.164046 9.964696 5.930748 41 H 5.521422 9.389658 2.146654 9.745889 5.205943 42 H 1.080771 6.920726 4.803121 8.245199 3.149571 43 H 7.583074 1.081193 9.807264 2.945891 8.443049 44 H 3.134987 8.478666 5.778030 8.577889 1.081206 45 H 9.134339 2.739034 11.322261 2.164496 9.572897 46 H 7.321306 4.028629 8.747732 2.148060 6.998051 47 H 10.884341 5.077076 13.148076 3.409862 10.945924 48 H 9.437171 5.892749 11.026528 3.411013 8.802653 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428605 32 H 6.810466 6.134050 8.076502 7.512411 8.386172 33 H 5.729737 4.906810 6.823029 6.145864 7.004513 34 H 7.021990 6.424205 8.241455 7.736915 8.559472 35 H 6.187001 4.660393 7.124839 5.840980 6.979130 36 H 7.660834 6.339978 8.715105 7.573939 8.679935 37 H 6.510581 5.574448 7.607183 6.818727 7.744310 38 H 6.873969 5.161491 7.720620 6.237213 7.446368 39 H 8.703652 6.880742 9.574874 7.945429 9.240757 40 H 11.149296 10.189571 12.374651 11.513555 12.544639 41 H 11.132856 9.363525 12.047621 10.425973 11.728987 42 H 9.277135 8.527606 10.405651 9.741123 10.619176 43 H 2.927947 4.311007 4.259809 5.312152 5.292816 44 H 9.750300 8.194535 10.476614 9.040009 10.153771 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150609 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319215 3.301866 0.000000 34 H 9.922316 2.578394 1.778530 0.000000 35 H 8.218449 3.061681 4.287980 4.726969 0.000000 36 H 9.954856 2.501471 4.742708 4.520644 1.775697 37 H 9.050266 2.484132 4.905700 4.855746 1.774315 38 H 8.611368 4.033208 2.565753 3.473827 3.486037 39 H 10.380497 4.308762 4.507651 4.621864 3.489762 40 H 13.894253 4.521066 6.126064 4.663048 6.454466 41 H 12.859133 5.806981 6.570256 6.160511 5.525857 42 H 11.902131 4.726158 3.641580 2.544433 6.711291 43 H 6.626893 5.172554 4.590389 5.260760 5.933800 44 H 11.144928 6.857481 4.779709 5.184143 7.047397 45 H 4.583157 6.842917 5.942493 7.045531 6.646687 46 H 4.597876 5.562339 4.407844 5.911583 3.817253 47 H 2.673530 8.957459 7.718453 9.087724 8.140896 48 H 2.673378 8.041148 6.631987 8.262836 6.066124 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982544 4.821386 0.000000 39 H 3.131078 4.670168 2.395804 0.000000 40 H 4.963701 6.182550 6.006875 4.954179 0.000000 41 H 4.503575 6.272911 4.732645 2.501316 4.303076 42 H 6.195762 7.015658 4.496990 5.225825 4.232010 43 H 6.849301 5.675193 6.556654 8.260936 9.374996 44 H 7.091285 8.242614 3.648781 4.462428 6.722086 45 H 7.969819 6.712238 7.409269 9.222952 11.206610 46 H 5.513226 4.975133 4.239872 5.852976 9.414995 47 H 9.700039 8.515744 8.756416 10.637367 13.289677 48 H 7.821451 7.238483 6.321584 7.909401 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990814 0.000000 43 H 10.432554 7.585283 0.000000 44 H 5.411244 4.166686 9.274836 0.000000 45 H 11.589520 9.336340 2.281886 10.236936 0.000000 46 H 8.334108 7.931731 4.777183 7.398199 4.298749 47 H 13.104846 11.244296 4.716772 11.428455 2.459643 48 H 10.351434 10.132089 6.331951 8.992353 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055486298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512836881 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1353 252. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001232 -0.000001605 -0.000001667 2 9 0.000000648 -0.000001146 0.000000805 3 9 -0.000000726 0.000000862 0.000002600 4 8 -0.000000493 0.000000591 0.000000299 5 7 0.000000611 -0.000000961 0.000002554 6 7 0.000000392 0.000000153 -0.000001633 7 7 -0.000000186 0.000000221 0.000002545 8 7 0.000000759 -0.000000179 0.000003781 9 7 -0.000000833 0.000001202 -0.000003262 10 6 0.000000135 -0.000000169 0.000000724 11 6 0.000000020 0.000000130 -0.000000662 12 6 0.000000636 -0.000000569 0.000001240 13 6 -0.000000280 0.000000320 0.000000766 14 6 -0.000000364 0.000000306 -0.000001356 15 6 0.000000308 -0.000000876 -0.000000473 16 6 0.000000123 -0.000000464 0.000001752 17 6 -0.000000857 0.000001069 0.000001391 18 6 0.000000118 -0.000000997 -0.000001494 19 6 0.000000310 -0.000000152 0.000002013 20 6 -0.000000984 0.000001323 0.000001969 21 6 0.000000560 -0.000000900 0.000002775 22 6 0.000001158 -0.000001579 -0.000001733 23 6 -0.000000446 0.000000835 0.000001789 24 6 0.000000406 -0.000000267 -0.000001976 25 6 -0.000000987 0.000000413 0.000003826 26 6 0.000001008 -0.000000776 -0.000002628 27 6 -0.000000385 0.000000753 -0.000002357 28 6 0.000000105 -0.000000495 -0.000002822 29 6 -0.000000521 0.000000892 -0.000002034 30 6 -0.000000224 0.000000575 -0.000002875 31 6 -0.000000705 0.000000696 -0.000002908 32 1 0.000000545 -0.000000674 -0.000000566 33 1 0.000000570 -0.000000734 0.000000927 34 1 0.000000841 -0.000001417 0.000001005 35 1 -0.000000681 0.000001098 -0.000001294 36 1 -0.000000561 0.000000848 -0.000000852 37 1 -0.000000247 0.000000387 -0.000001997 38 1 -0.000000596 0.000000875 0.000001330 39 1 -0.000001062 0.000001563 0.000001346 40 1 0.000000387 -0.000000648 0.000001944 41 1 -0.000001436 0.000001975 0.000002164 42 1 0.000000993 -0.000001392 0.000002968 43 1 0.000001455 -0.000002040 -0.000002273 44 1 -0.000000468 0.000000675 0.000004093 45 1 0.000000975 -0.000001445 -0.000002968 46 1 -0.000000638 0.000000898 -0.000001385 47 1 0.000000539 -0.000000775 -0.000003443 48 1 -0.000001153 0.000001603 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000102 Search for a local minimum. Step number 259 out of a maximum of 270 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 259 DE= 4.64D-11 DEPred=-1.44D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.25212169D-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: 0.31170 0.68830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003249 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 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 -0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 0.00000 -0.00000 2.73014 R9 2.53381 0.00000 -0.00000 0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 0.00000 2.06449 R23 2.05753 0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.751769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634615 2.626968 2 9 0 -3.562397 -1.014986 1.752426 3 9 0 -6.953967 -0.905606 -1.479311 4 8 0 -0.769887 0.274413 -1.204643 5 7 0 -2.137337 1.986085 0.763337 6 7 0 1.555955 -1.069001 0.257763 7 7 0 -1.854313 2.696414 -0.350229 8 7 0 -3.725085 3.486005 0.631368 9 7 0 8.612469 0.930589 -1.744879 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583193 0.304557 12 6 0 -1.380402 0.793584 1.067039 13 6 0 -2.971691 -0.418613 -0.466269 14 6 0 -0.802355 -2.536712 -0.889499 15 6 0 0.488936 -1.406943 0.914055 16 6 0 -3.934269 -0.801752 0.468437 17 6 0 -3.417887 -0.209612 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274557 -0.972006 0.160037 20 6 0 -4.752579 -0.369370 -2.133829 21 6 0 -3.259334 2.458869 1.324974 22 6 0 2.411235 -1.234817 2.402462 23 6 0 -5.660631 -0.748164 -1.155017 24 6 0 3.942452 -0.572231 0.492004 25 6 0 -2.835236 3.584357 -0.383866 26 6 0 5.139125 -0.645855 1.221778 27 6 0 3.981904 -0.108038 -0.832013 28 6 0 6.341861 -0.258898 0.652610 29 6 0 5.179292 0.280080 -1.412961 30 6 0 6.366927 0.207650 -0.670664 31 6 0 7.604540 0.605927 -1.262778 32 1 0 -1.531698 -2.009326 1.068488 33 1 0 -0.329672 1.063313 1.196387 34 1 0 -1.763204 0.383648 2.000260 35 1 0 -0.133375 -2.135627 -1.652289 36 1 0 -1.793945 -2.674868 -1.328520 37 1 0 -0.424958 -3.511923 -0.571094 38 1 0 -0.984558 1.224241 -1.279159 39 1 0 -2.686341 0.080424 -2.518311 40 1 0 -5.988808 -1.266200 0.920323 41 1 0 -5.089220 -0.205177 -3.151709 42 1 0 -3.685180 2.035974 2.223795 43 1 0 3.094479 -1.210525 3.240057 44 1 0 -2.900062 4.327744 -1.166285 45 1 0 5.136999 -1.019484 2.240736 46 1 0 3.056234 -0.054310 -1.394934 47 1 0 7.263713 -0.320167 1.221966 48 1 0 5.202743 0.640971 -2.436274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998375 3.466341 6.049072 2.944943 0.000000 6 N 2.562184 5.332397 8.686938 3.058256 4.819705 7 N 5.870444 4.594910 6.344749 2.787847 1.350815 8 N 7.094320 4.641353 5.845245 4.734813 2.188177 9 N 9.345411 12.815763 15.676609 9.420776 11.088893 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915782 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112573 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254454 9.944073 4.298830 5.637174 19 C 6.553962 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558643 21 C 5.883536 3.513151 5.730097 4.167512 1.340835 22 C 1.712618 6.012915 10.143152 5.040686 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622824 11.078319 5.079523 6.601699 25 C 7.016887 5.123130 6.190615 3.986862 2.087489 26 C 4.703081 8.725499 12.393798 6.453746 7.751398 27 C 4.966721 8.026105 10.984005 4.781698 6.661502 28 C 6.077430 9.993778 13.481186 7.369584 8.772059 29 C 6.285473 9.386906 12.191235 5.952827 7.821751 30 C 6.759673 10.293574 13.391768 7.157073 8.805776 31 C 8.184271 11.679867 14.638365 8.381187 10.045603 32 H 2.797564 2.362250 6.091837 3.311034 4.052558 33 H 3.242722 3.883171 7.410619 2.565365 2.075257 34 H 3.292181 2.292312 6.380721 3.357084 2.058581 35 H 4.400365 4.960455 6.932774 2.532554 5.180698 36 H 4.822495 3.921079 5.457000 3.124468 5.120378 37 H 3.893419 4.634325 7.088420 3.854440 5.911095 38 H 5.145711 4.566169 6.341147 0.976631 2.465988 39 H 6.426536 4.495174 4.501601 2.331555 3.834340 40 H 6.972098 2.577397 2.611474 5.841756 5.043395 41 H 8.346442 5.199761 2.600923 4.762112 5.370552 42 H 5.779751 3.089599 5.748987 4.832827 2.128672 43 H 2.449532 6.823876 11.105704 6.074020 6.612440 44 H 7.958824 6.123914 6.627223 4.579149 3.128667 45 H 4.435732 8.713091 12.650817 6.959605 8.008253 46 H 4.892906 7.391553 10.046688 3.844928 5.982853 47 H 6.781245 10.861345 14.483855 8.413125 9.690659 48 H 7.109329 9.854698 12.292000 6.109303 8.119336 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705919 12.821542 0.000000 10 C 3.190633 2.945205 4.382876 10.306587 0.000000 11 C 2.483552 4.439156 5.825466 10.024957 1.556565 12 C 3.570201 2.419505 3.596732 10.381865 1.549781 13 C 4.631069 3.311403 4.125342 11.732347 1.531776 14 C 3.005330 5.364983 6.865021 10.069397 2.546714 15 C 1.297479 4.891500 6.463654 8.861476 2.529085 16 C 5.500760 4.151337 4.295947 12.857698 2.570216 17 C 5.440477 3.593331 4.419226 12.084298 2.544849 18 C 1.375787 5.981896 7.792349 6.859242 4.381872 19 C 6.831899 5.041403 4.743087 14.145602 3.860762 20 C 6.782831 4.580415 4.854479 13.433751 3.839953 21 C 6.063976 2.199277 1.324018 12.357157 3.507060 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986552 14.383585 4.326882 24 C 2.448881 6.707897 8.676394 5.391769 5.483909 25 C 6.430239 1.323550 1.353589 11.829826 4.039280 26 C 3.734634 7.908865 9.797707 4.832220 6.781079 27 C 2.827771 6.492957 8.628807 4.832619 5.528859 28 C 4.870018 8.770224 10.740957 3.509771 7.875783 29 C 4.211877 7.512634 9.682208 3.509991 6.822325 30 C 5.063325 8.595662 10.690725 2.592111 7.896364 31 C 6.457771 9.729994 11.842425 1.163507 9.212525 32 H 3.327925 4.925528 5.933016 10.929879 2.141533 33 H 2.997226 2.717273 4.209218 9.414380 2.165401 34 H 4.020361 3.298785 3.917583 11.044447 2.202767 35 H 2.764023 5.292033 7.051115 9.268227 2.818814 36 H 4.039422 5.459979 6.747357 11.021167 2.763028 37 H 3.252521 6.374582 7.829927 10.138480 3.497047 38 H 3.751705 1.945939 4.034375 9.612807 1.929712 39 H 5.198541 3.498035 4.753677 11.357116 2.708862 40 H 7.576366 5.866060 5.271754 15.004215 4.724331 41 H 7.518579 5.170313 5.458696 13.820470 4.711520 42 H 6.401222 3.227051 2.154068 12.969365 3.907832 43 H 3.358744 7.255679 8.681539 7.738357 5.765999 44 H 7.142048 2.102564 2.149592 12.017229 4.873371 45 H 4.093716 8.330633 10.071049 5.636205 7.081815 46 H 2.451906 5.724628 7.913660 5.653692 4.736419 47 H 5.836860 9.731904 11.644287 3.490803 8.861386 48 H 4.845710 7.640580 9.859551 3.491151 7.146739 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560168 3.635875 1.395881 3.610504 4.890129 18 C 3.665094 4.402280 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740003 4.792661 2.440234 4.674398 6.151393 21 C 4.803385 2.523904 3.401645 5.991366 5.400267 22 C 3.912923 4.502696 6.153998 4.781119 2.437255 23 C 5.074035 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525295 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006142 6.469603 6.135780 26 C 6.153826 6.678335 8.287731 6.582858 4.722097 27 C 5.200117 5.759656 6.970130 5.365714 4.115425 28 C 7.343974 7.804666 9.381879 7.655479 5.970183 29 C 6.561703 7.031619 8.235467 6.632377 5.500953 30 C 7.521939 7.961409 9.361825 7.679714 6.298334 31 C 8.895119 9.283988 10.655551 8.982839 7.708570 32 H 1.094815 2.806991 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187425 2.617631 34 H 2.745130 1.088800 2.861438 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739412 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612732 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623023 5.705321 3.426524 5.378741 7.006461 42 H 4.968734 2.862450 3.710863 6.238008 5.567077 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419515 4.448302 4.798234 7.183157 6.978521 45 H 6.339611 6.865951 8.569701 6.883043 4.849195 46 H 4.546127 5.144315 6.109912 4.615896 3.708378 47 H 8.285434 8.716946 10.374166 8.627445 6.868295 48 H 7.026933 7.458840 8.474964 6.967882 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619842 6.751355 0.000000 19 C 1.385810 2.786107 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438145 4.091335 6.838647 4.145974 4.710842 22 C 6.647813 7.242812 1.373359 8.010551 8.523330 23 C 2.370400 2.387672 8.613410 1.388713 1.387846 24 C 7.880099 7.709289 1.467750 9.231645 9.085137 25 C 4.601331 4.081841 7.278762 5.196784 4.729749 26 C 9.105949 9.076191 2.508231 10.472748 10.449036 27 C 8.052217 7.459983 2.478453 9.349474 8.834829 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368405 8.618607 3.758438 10.645421 9.979153 30 C 10.413024 9.855469 4.267171 11.730550 11.230192 31 C 11.752565 11.064294 5.695749 13.053177 12.426114 32 H 2.755113 3.855742 4.315420 3.988773 4.828909 33 H 4.123287 4.468836 3.610847 5.446873 5.718830 34 H 2.909498 4.161985 4.710926 4.189728 5.156945 35 H 4.552307 3.809456 4.074758 5.574074 4.968762 36 H 3.364314 2.985233 5.339778 4.150928 3.836321 37 H 4.554220 4.615818 4.323929 5.523074 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346045 4.591608 7.107779 3.979090 5.090570 43 H 7.566523 8.278674 2.219612 8.920997 9.547906 44 H 5.482119 4.606841 7.994551 5.956904 5.141093 45 H 9.245342 9.484008 2.740933 10.617536 10.833430 46 H 7.273098 6.486968 2.665758 8.524212 7.850018 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695555 8.687900 4.628098 10.914043 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857933 2.536434 9.744887 0.000000 25 C 2.089669 7.649413 5.229557 7.998839 0.000000 26 C 8.954556 3.030227 11.058678 1.403573 9.168600 27 C 7.979795 3.768085 9.669156 1.403586 7.765823 28 C 10.001064 4.411828 12.147704 2.425106 10.003200 29 C 9.135306 4.951213 10.891636 2.425923 8.729830 30 C 10.085408 5.212707 12.075194 2.799659 9.806335 31 C 11.320495 6.617609 13.334539 4.228263 10.891852 32 H 4.797424 4.233918 4.856191 5.688927 5.924342 33 H 3.247619 3.774730 6.101612 4.628412 3.889822 34 H 2.645932 4.495235 5.140691 5.978549 4.132535 35 H 6.304373 4.871089 5.720393 4.863596 6.451912 36 H 5.961849 5.803232 4.323604 6.375079 6.415182 37 H 6.875981 4.698004 5.949084 5.370869 7.496778 38 H 3.671570 5.579669 5.076559 5.535319 3.129969 39 H 4.555892 7.206188 3.375134 7.309504 4.105553 40 H 4.635721 8.529856 2.164046 9.964686 5.930753 41 H 5.521441 9.389664 2.146654 9.745894 5.205955 42 H 1.080770 6.920713 4.803145 8.245156 3.149570 43 H 7.583069 1.081193 9.807263 2.945890 8.443058 44 H 3.134987 8.478674 5.778037 8.577859 1.081206 45 H 9.134329 2.739035 11.322260 2.164496 9.572900 46 H 7.321227 4.028628 8.747727 2.148060 6.997969 47 H 10.884308 5.077076 13.148075 3.409861 10.945902 48 H 9.437080 5.892747 11.026523 3.411013 8.802557 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512413 8.386173 33 H 5.729716 4.906746 6.822998 6.145798 7.004461 34 H 7.021970 6.424157 8.241427 7.736863 8.559430 35 H 6.186998 4.660417 7.124841 5.841006 6.979144 36 H 7.660834 6.339997 8.715109 7.573960 8.679948 37 H 6.510589 5.574491 7.607199 6.818772 7.744342 38 H 6.873969 5.161458 7.720612 6.237178 7.446345 39 H 8.703658 6.880742 9.574879 7.945429 9.240759 40 H 11.149287 10.189559 12.374641 11.513542 12.544627 41 H 11.132862 9.363530 12.047628 10.425979 11.728994 42 H 9.277101 8.527540 10.405606 9.741048 10.619111 43 H 2.927948 4.311004 4.259808 5.312149 5.292813 44 H 9.750285 8.194471 10.476584 9.039933 10.153713 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319160 3.301868 0.000000 34 H 9.922271 2.578395 1.778530 0.000000 35 H 8.218465 3.061681 4.287973 4.726966 0.000000 36 H 9.954871 2.501473 4.742705 4.520646 1.775697 37 H 9.050302 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308756 4.507653 4.621862 3.489773 40 H 13.894240 4.521065 6.126064 4.663046 6.454482 41 H 12.859140 5.806976 6.570258 6.160509 5.525875 42 H 11.902059 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590396 5.260758 5.933793 44 H 11.144859 6.857484 4.779711 5.184143 7.047405 45 H 4.583158 6.842914 5.942491 7.045524 6.646673 46 H 4.597876 5.562343 4.407765 5.911526 3.817292 47 H 2.673530 8.957458 7.718430 9.087702 8.140893 48 H 2.673378 8.041152 6.631909 8.262776 6.066159 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131071 4.670168 2.395804 0.000000 40 H 4.963721 6.182558 6.006874 4.954179 0.000000 41 H 4.503579 6.272916 4.732644 2.501317 4.303076 42 H 6.195785 7.015669 4.496995 5.225842 4.232032 43 H 6.849298 5.675186 6.556672 8.260946 9.374987 44 H 7.091289 8.242619 3.648784 4.462440 6.722090 45 H 7.969810 6.712229 7.409280 9.222959 11.206603 46 H 5.513254 4.975189 4.239823 5.852973 9.414982 47 H 9.700039 8.515752 8.756414 10.637373 13.289668 48 H 7.821480 7.238539 6.321536 7.909399 11.838702 41 42 43 44 45 41 H 0.000000 42 H 5.990837 0.000000 43 H 10.432560 7.585270 0.000000 44 H 5.411256 4.166685 9.274848 0.000000 45 H 11.589525 9.336324 2.281890 10.236942 0.000000 46 H 8.334112 7.931655 4.777179 7.398117 4.298749 47 H 13.104853 11.244257 4.716772 11.428435 2.459644 48 H 10.351440 10.132002 6.331946 8.992253 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058334676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515685837 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3142 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3354 2945. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001147 -0.000001701 -0.000001347 2 9 0.000000809 -0.000001170 0.000001044 3 9 -0.000000657 0.000000891 0.000002574 4 8 -0.000000528 0.000000743 0.000000535 5 7 0.000000189 -0.000000477 0.000002368 6 7 0.000000139 -0.000000185 -0.000001322 7 7 -0.000000090 0.000000212 0.000002593 8 7 0.000000234 -0.000000507 0.000004049 9 7 -0.000000762 0.000001146 -0.000003273 10 6 -0.000000061 0.000000006 0.000000597 11 6 0.000000124 -0.000000204 -0.000000617 12 6 0.000000525 -0.000000702 0.000001167 13 6 -0.000000228 0.000000262 0.000001091 14 6 -0.000000375 0.000000545 -0.000001238 15 6 0.000000497 -0.000000580 -0.000001099 16 6 0.000000175 -0.000000313 0.000001124 17 6 -0.000000736 0.000001102 0.000001510 18 6 0.000000464 -0.000000680 -0.000001947 19 6 0.000000126 -0.000000147 0.000001788 20 6 -0.000000970 0.000001326 0.000001925 21 6 0.000000672 -0.000000944 0.000003045 22 6 0.000001097 -0.000001546 -0.000001774 23 6 -0.000000495 0.000000683 0.000002167 24 6 0.000000257 -0.000000289 -0.000002135 25 6 -0.000000169 0.000000253 0.000003511 26 6 0.000000552 -0.000000768 -0.000002681 27 6 -0.000000365 0.000000540 -0.000001850 28 6 0.000000317 -0.000000366 -0.000003057 29 6 -0.000000568 0.000000893 -0.000002068 30 6 -0.000000248 0.000000480 -0.000002782 31 6 -0.000000689 0.000000800 -0.000002941 32 1 0.000000519 -0.000000705 -0.000000573 33 1 0.000000533 -0.000000777 0.000000864 34 1 0.000000915 -0.000001301 0.000001045 35 1 -0.000000729 0.000001040 -0.000001272 36 1 -0.000000561 0.000000826 -0.000000872 37 1 -0.000000230 0.000000354 -0.000002035 38 1 -0.000000568 0.000000812 0.000001253 39 1 -0.000001130 0.000001589 0.000001288 40 1 0.000000441 -0.000000640 0.000001906 41 1 -0.000001417 0.000001984 0.000002170 42 1 0.000001014 -0.000001427 0.000002931 43 1 0.000001507 -0.000002067 -0.000002117 44 1 -0.000000542 0.000000737 0.000004092 45 1 0.000001022 -0.000001415 -0.000002922 46 1 -0.000000610 0.000000885 -0.000001380 47 1 0.000000561 -0.000000754 -0.000003429 48 1 -0.000001106 0.000001557 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004092 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 Search for a local minimum. Step number 260 out of a maximum of 270 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 260 DE= -2.50D-11 DEPred=-3.75D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.57447360D-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: 0.72049 0.27951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 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 3.30567 0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 0.00000 2.55804 R4 2.53721 0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 0.00000 -0.00000 0.00000 -0.00000 1.84557 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 0.00000 -0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 0.00000 -0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 0.00000 -0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 -0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 -0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 -0.00000 0.00000 0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 0.00000 2.62265 R37 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R43 2.61866 0.00000 0.00000 -0.00000 0.00000 2.61866 R44 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 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1.98366 0.00000 -0.00000 0.00000 -0.00000 1.98366 A37 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 0.00000 2.17838 A39 2.08189 -0.00000 -0.00000 0.00000 -0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A42 2.13213 -0.00000 -0.00000 0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 -0.00000 0.00000 2.05793 A44 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 -0.00000 0.00000 -0.00000 2.00211 A46 2.07467 0.00000 -0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 0.00000 2.20632 A48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 A49 2.11132 0.00000 -0.00000 0.00000 0.00000 2.11132 A50 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 0.00000 2.06634 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13991 D97 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D100 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 -0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 -0.00000 -0.00000 -0.00000 -0.00000 0.00791 D104 -3.12101 -0.00000 -0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12482 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.502552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634606 2.626969 2 9 0 -3.562399 -1.014992 1.752423 3 9 0 -6.953964 -0.905610 -1.479318 4 8 0 -0.769886 0.274421 -1.204638 5 7 0 -2.137344 1.986085 0.763344 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854319 2.696418 -0.350220 8 7 0 -3.725096 3.486000 0.631374 9 7 0 8.612474 0.930571 -1.744886 10 6 0 -1.497532 -0.216577 -0.102433 11 6 0 -0.873333 -1.583190 0.304557 12 6 0 -1.380406 0.793585 1.067045 13 6 0 -2.971691 -0.418611 -0.466269 14 6 0 -0.802352 -2.536706 -0.889501 15 6 0 0.488938 -1.406938 0.914055 16 6 0 -3.934269 -0.801755 0.468434 17 6 0 -3.417885 -0.209607 -1.772298 18 6 0 2.655412 -0.964869 1.078217 19 6 0 -5.274556 -0.972011 0.160032 20 6 0 -4.752576 -0.369366 -2.133832 21 6 0 -3.259344 2.458863 1.324979 22 6 0 2.411235 -1.234809 2.402463 23 6 0 -5.660629 -0.748166 -1.155022 24 6 0 3.942454 -0.572231 0.492003 25 6 0 -2.835245 3.584358 -0.383857 26 6 0 5.139126 -0.645843 1.221781 27 6 0 3.981909 -0.108053 -0.832019 28 6 0 6.341863 -0.258892 0.652611 29 6 0 5.179297 0.280061 -1.412969 30 6 0 6.366930 0.207641 -0.670668 31 6 0 7.604544 0.605913 -1.262784 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329677 1.063316 1.196394 34 1 0 -1.763209 0.383646 2.000263 35 1 0 -0.133373 -2.135619 -1.652291 36 1 0 -1.793942 -2.674863 -1.328522 37 1 0 -0.424953 -3.511917 -0.571098 38 1 0 -0.984559 1.224248 -1.279152 39 1 0 -2.686339 0.080433 -2.518309 40 1 0 -5.988808 -1.266208 0.920315 41 1 0 -5.089216 -0.205171 -3.151711 42 1 0 -3.685191 2.035965 2.223798 43 1 0 3.094479 -1.210516 3.240057 44 1 0 -2.900071 4.327746 -1.166274 45 1 0 5.136998 -1.019460 2.240744 46 1 0 3.056240 -0.054332 -1.394943 47 1 0 7.263713 -0.320152 1.221970 48 1 0 5.202750 0.640940 -2.436286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546387 4.266722 6.301646 0.000000 5 N 4.998370 3.466341 6.049071 2.944943 0.000000 6 N 2.562184 5.332400 8.686938 3.058257 4.819711 7 N 5.870438 4.594910 6.344749 2.787847 1.350815 8 N 7.094315 4.641352 5.845241 4.734812 2.188177 9 N 9.345412 12.815768 15.676609 9.420780 11.088909 10 C 3.816023 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106483 6.373021 2.395640 3.814175 12 C 3.593841 2.915782 6.358913 2.408902 1.444730 13 C 4.998078 2.372172 4.137866 2.423515 2.826773 14 C 3.952702 4.112571 6.391454 2.828922 4.996973 15 C 1.749286 4.155696 7.834306 2.983365 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751076 3.590310 18 C 2.536819 6.254457 9.944074 4.298829 5.637178 19 C 6.553963 2.338598 2.347826 4.869083 4.353897 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883532 3.513150 5.730094 4.167511 1.340834 22 C 1.712618 6.012917 10.143153 5.040683 5.809513 23 C 7.505220 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079524 6.601708 25 C 7.016882 5.123130 6.190613 3.986862 2.087489 26 C 4.703081 8.725502 12.393798 6.453745 7.751401 27 C 4.966722 8.026111 10.984007 4.781703 6.661520 28 C 6.077430 9.993781 13.481186 7.369584 8.772065 29 C 6.285473 9.386912 12.191236 5.952833 7.821770 30 C 6.759673 10.293579 13.391769 7.157076 8.805790 31 C 8.184272 11.679873 14.638366 8.381191 10.045619 32 H 2.797565 2.362249 6.091838 3.311034 4.052557 33 H 3.242716 3.883171 7.410619 2.565365 2.075257 34 H 3.292178 2.292313 6.380722 3.357084 2.058581 35 H 4.400367 4.960453 6.932770 2.532555 5.180698 36 H 4.822497 3.921076 5.456998 3.124470 5.120378 37 H 3.893423 4.634323 7.088419 3.854440 5.911095 38 H 5.145706 4.566169 6.341147 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331556 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043395 41 H 8.346441 5.199761 2.600923 4.762112 5.370550 42 H 5.779748 3.089597 5.748983 4.832826 2.128672 43 H 2.449532 6.823878 11.105705 6.074017 6.612438 44 H 7.958819 6.123914 6.627221 4.579149 3.128667 45 H 4.435732 8.713092 12.650817 6.959602 8.008249 46 H 4.892907 7.391560 10.046690 3.844937 5.982877 47 H 6.781245 10.861347 14.483855 8.413124 9.690662 48 H 7.109330 9.854706 12.292002 6.109311 8.119361 6 7 8 9 10 6 N 0.000000 7 N 5.116442 0.000000 8 N 6.984062 2.255388 0.000000 9 N 7.602850 10.705936 12.821563 0.000000 10 C 3.190636 2.945205 4.382874 10.306592 0.000000 11 C 2.483552 4.439156 5.825465 10.024957 1.556565 12 C 3.570207 2.419505 3.596732 10.381877 1.549781 13 C 4.631071 3.311403 4.125340 11.732350 1.531776 14 C 3.005328 5.364983 6.865019 10.069391 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151337 4.295945 12.857702 2.570216 17 C 5.440478 3.593330 4.419223 12.084299 2.544848 18 C 1.375787 5.981900 7.792354 6.859242 4.381874 19 C 6.831901 5.041403 4.743085 14.145605 3.860762 20 C 6.782831 4.580414 4.854475 13.433752 3.839953 21 C 6.063982 2.199277 1.324018 12.357176 3.507059 22 C 2.314894 6.420807 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986548 14.383587 4.326882 24 C 2.448881 6.707904 8.676404 5.391769 5.483912 25 C 6.430245 1.323550 1.353589 11.829846 4.039279 26 C 3.734634 7.908867 9.797711 4.832220 6.781080 27 C 2.827770 6.492976 8.628827 4.832619 5.528865 28 C 4.870018 8.770229 10.740965 3.509771 7.875785 29 C 4.211876 7.512654 9.682231 3.509991 6.822331 30 C 5.063325 8.595676 10.690742 2.592111 7.896368 31 C 6.457771 9.730009 11.842445 1.163507 9.212530 32 H 3.327925 4.925528 5.933015 10.929878 2.141533 33 H 2.997234 2.717272 4.209218 9.414395 2.165401 34 H 4.020366 3.298785 3.917583 11.044459 2.202767 35 H 2.764022 5.292034 7.051113 9.268222 2.818814 36 H 4.039420 5.459980 6.747354 11.021162 2.763028 37 H 3.252517 6.374582 7.829925 10.138470 3.497047 38 H 3.751708 1.945940 4.034374 9.612815 1.929712 39 H 5.198542 3.498034 4.753673 11.357116 2.708862 40 H 7.576367 5.866060 5.271752 15.004219 4.724331 41 H 7.518579 5.170312 5.458691 13.820469 4.711520 42 H 6.401228 3.227051 2.154068 12.969384 3.907831 43 H 3.358744 7.255676 8.681538 7.738358 5.765997 44 H 7.142053 2.102564 2.149592 12.017250 4.873371 45 H 4.093718 8.330627 10.071045 5.636205 7.081814 46 H 2.451905 5.724654 7.913687 5.653692 4.736428 47 H 5.836861 9.731905 11.644291 3.490803 8.861387 48 H 4.845709 7.640608 9.859581 3.491151 7.146747 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854612 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829223 4.486601 17 C 3.560169 3.635874 1.395881 3.610503 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852876 5.828857 20 C 4.740003 4.792661 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401643 5.991364 5.400268 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074035 5.063090 2.795241 5.183844 6.521674 24 C 4.924325 5.525302 6.981925 5.317979 3.577938 25 C 5.570148 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678337 8.287732 6.582859 4.722098 27 C 5.200116 5.759671 6.970134 5.365707 4.115425 28 C 7.343974 7.804671 9.381880 7.655478 5.970184 29 C 6.561702 7.031634 8.235471 6.632369 5.500952 30 C 7.521938 7.961419 9.361828 7.679709 6.298334 31 C 8.895119 9.284000 10.655554 8.982834 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617633 34 H 2.745130 1.088800 2.861438 4.219294 3.075419 35 H 2.163787 4.186897 3.522898 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703415 3.785473 3.728873 39 H 3.744757 3.881856 2.131042 3.612733 4.906707 40 H 5.162143 5.049916 3.426957 5.638167 6.479278 41 H 5.623023 5.705321 3.426524 5.378740 7.006461 42 H 4.968733 2.862450 3.710861 6.238006 5.567078 43 H 4.949706 5.363115 7.152789 5.830723 3.498245 44 H 6.419515 4.448302 4.798233 7.183156 6.978521 45 H 6.339613 6.865949 8.569701 6.883048 4.849196 46 H 4.546125 5.144334 6.109917 4.615884 3.708377 47 H 8.285435 8.716949 10.374166 8.627446 6.868296 48 H 7.026931 7.458858 8.474969 6.967871 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786107 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438143 4.091332 6.838652 4.145972 4.710838 22 C 6.647814 7.242811 1.373359 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601330 4.081838 7.278766 5.196783 4.729747 26 C 9.105951 9.076191 2.508231 10.472749 10.449036 27 C 8.052222 7.459985 2.478453 9.349478 8.834830 28 C 10.292109 10.056604 3.777494 11.648707 11.439538 29 C 9.368409 8.618609 3.758438 10.645425 9.979154 30 C 10.413028 9.855470 4.267171 11.730552 11.230192 31 C 11.752569 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610852 5.446874 5.718830 34 H 2.909498 4.161985 4.710931 4.189728 5.156945 35 H 4.552305 3.809454 4.074758 5.574071 4.968759 36 H 3.364311 2.985233 5.339777 4.150925 3.836321 37 H 4.554218 4.615818 4.323927 5.523072 5.571901 38 H 3.982403 2.867090 4.857861 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591604 7.107784 3.979087 5.090566 43 H 7.566524 8.278672 2.219612 8.920998 9.547905 44 H 5.482118 4.606839 7.994555 5.956903 5.141090 45 H 9.245343 9.484007 2.740934 10.617536 10.833430 46 H 7.273104 6.486971 2.665758 8.524216 7.850020 47 H 11.233635 11.093889 4.655401 12.600033 12.476178 48 H 9.695560 8.687903 4.628098 10.914047 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711859 8.834450 0.000000 24 C 7.857943 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229555 7.998847 0.000000 26 C 8.954560 3.030227 11.058678 1.403573 9.168602 27 C 7.979814 3.768085 9.669157 1.403586 7.765843 28 C 10.001072 4.411828 12.147705 2.425106 10.003206 29 C 9.135327 4.951214 10.891638 2.425923 8.729853 30 C 10.085423 5.212708 12.075196 2.799659 9.806350 31 C 11.320513 6.617609 13.334540 4.228263 10.891870 32 H 4.797422 4.233919 4.856192 5.688927 5.924342 33 H 3.247619 3.774729 6.101612 4.628421 3.889822 34 H 2.645932 4.495236 5.140691 5.978556 4.132535 35 H 6.304371 4.871090 5.720390 4.863594 6.451912 36 H 5.961847 5.803233 4.323602 6.375077 6.415181 37 H 6.875980 4.698005 5.949083 5.370865 7.496778 38 H 3.671569 5.579666 5.076559 5.535322 3.129969 39 H 4.555890 7.206186 3.375134 7.309503 4.105551 40 H 4.635719 8.529858 2.164046 9.964689 5.930752 41 H 5.521437 9.389663 2.146654 9.745894 5.205952 42 H 1.080770 6.920715 4.803141 8.245166 3.149570 43 H 7.583069 1.081193 9.807263 2.945891 8.443056 44 H 3.134987 8.478672 5.778035 8.577867 1.081206 45 H 9.134326 2.739034 11.322260 2.164496 9.572895 46 H 7.321252 4.028629 8.747730 2.148060 6.997996 47 H 10.884312 5.077076 13.148076 3.409861 10.945904 48 H 9.437107 5.892748 11.026525 3.411013 8.802587 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729719 4.906765 6.823004 6.145817 7.004474 34 H 7.021973 6.424170 8.241432 7.736878 8.559440 35 H 6.187000 4.660409 7.124841 5.840997 6.979140 36 H 7.660835 6.339990 8.715109 7.573953 8.679944 37 H 6.510589 5.574478 7.607196 6.818759 7.744334 38 H 6.873968 5.161469 7.720614 6.237189 7.446351 39 H 8.703657 6.880743 9.574878 7.945430 9.240760 40 H 11.149289 10.189563 12.374643 11.513546 12.544630 41 H 11.132861 9.363530 12.047627 10.425979 11.728993 42 H 9.277106 8.527558 10.405614 9.741069 10.619126 43 H 2.927947 4.311005 4.259808 5.312150 5.292814 44 H 9.750287 8.194491 10.476590 9.039956 10.153729 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084727 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319174 3.301867 0.000000 34 H 9.922282 2.578394 1.778530 0.000000 35 H 8.218460 3.061681 4.287975 4.726967 0.000000 36 H 9.954866 2.501473 4.742705 4.520645 1.775697 37 H 9.050292 2.484130 4.905697 4.855743 1.774315 38 H 8.611348 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308758 4.507653 4.621862 3.489772 40 H 13.894243 4.521065 6.126064 4.663046 6.454479 41 H 12.859139 5.806978 6.570258 6.160509 5.525872 42 H 11.902077 4.726167 3.641576 2.544433 6.711303 43 H 6.626891 5.172553 4.590394 5.260758 5.933795 44 H 11.144878 6.857483 4.779711 5.184143 7.047405 45 H 4.583157 6.842915 5.942487 7.045522 6.646679 46 H 4.597876 5.562341 4.407789 5.911543 3.817278 47 H 2.673530 8.957459 7.718433 9.087705 8.140895 48 H 2.673378 8.041150 6.631932 8.262793 6.066147 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670168 2.395803 0.000000 40 H 4.963716 6.182556 6.006874 4.954179 0.000000 41 H 4.503579 6.272916 4.732644 2.501317 4.303076 42 H 6.195781 7.015667 4.496994 5.225839 4.232029 43 H 6.849299 5.675188 6.556668 8.260944 9.374989 44 H 7.091289 8.242619 3.648784 4.462437 6.722089 45 H 7.969814 6.712235 7.409275 9.222957 11.206604 46 H 5.513244 4.975170 4.239839 5.852976 9.414986 47 H 9.700040 8.515753 8.756413 10.637372 13.289670 48 H 7.821470 7.238522 6.321551 7.909401 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990833 0.000000 43 H 10.432559 7.585272 0.000000 44 H 5.411252 4.166685 9.274845 0.000000 45 H 11.589524 9.336323 2.281888 10.236936 0.000000 46 H 8.334113 7.931679 4.777181 7.398145 4.298749 47 H 13.104852 11.244262 4.716771 11.428437 2.459644 48 H 10.351439 10.132027 6.331948 8.992285 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056936125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514287226 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2258 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001166 -0.000001694 -0.000001391 2 9 0.000000780 -0.000001157 0.000000961 3 9 -0.000000678 0.000000890 0.000002579 4 8 -0.000000547 0.000000742 0.000000503 5 7 0.000000360 -0.000000537 0.000002245 6 7 0.000000162 -0.000000156 -0.000001334 7 7 -0.000000184 0.000000187 0.000002641 8 7 0.000000275 -0.000000349 0.000003913 9 7 -0.000000796 0.000001151 -0.000003254 10 6 -0.000000005 0.000000018 0.000000611 11 6 0.000000147 -0.000000177 -0.000000586 12 6 0.000000506 -0.000000658 0.000001169 13 6 -0.000000203 0.000000268 0.000001036 14 6 -0.000000373 0.000000525 -0.000001243 15 6 0.000000452 -0.000000607 -0.000001058 16 6 0.000000245 -0.000000346 0.000001361 17 6 -0.000000791 0.000001102 0.000001435 18 6 0.000000447 -0.000000702 -0.000001818 19 6 0.000000092 -0.000000152 0.000001817 20 6 -0.000000950 0.000001327 0.000001928 21 6 0.000000662 -0.000000952 0.000003051 22 6 0.000001126 -0.000001540 -0.000001852 23 6 -0.000000484 0.000000713 0.000002049 24 6 0.000000253 -0.000000307 -0.000002097 25 6 -0.000000223 0.000000205 0.000003607 26 6 0.000000576 -0.000000773 -0.000002702 27 6 -0.000000392 0.000000549 -0.000001858 28 6 0.000000269 -0.000000435 -0.000002908 29 6 -0.000000686 0.000000914 -0.000002143 30 6 -0.000000305 0.000000455 -0.000002716 31 6 -0.000000470 0.000000860 -0.000003054 32 1 0.000000510 -0.000000706 -0.000000568 33 1 0.000000528 -0.000000785 0.000000866 34 1 0.000000902 -0.000001321 0.000001058 35 1 -0.000000718 0.000001050 -0.000001282 36 1 -0.000000573 0.000000828 -0.000000877 37 1 -0.000000231 0.000000354 -0.000002031 38 1 -0.000000565 0.000000801 0.000001261 39 1 -0.000001122 0.000001581 0.000001300 40 1 0.000000425 -0.000000640 0.000001924 41 1 -0.000001412 0.000001975 0.000002194 42 1 0.000000976 -0.000001455 0.000003011 43 1 0.000001487 -0.000002069 -0.000002149 44 1 -0.000000539 0.000000722 0.000004103 45 1 0.000001021 -0.000001423 -0.000002950 46 1 -0.000000605 0.000000896 -0.000001381 47 1 0.000000577 -0.000000756 -0.000003448 48 1 -0.000001092 0.000001583 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 Search for a local minimum. Step number 261 out of a maximum of 270 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 261 DE= -9.09D-12 DEPred=-4.50D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.88933972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 -0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 -0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 -0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 -0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A24 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 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2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 -0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 -0.00000 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D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.016808D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634615 2.626968 2 9 0 -3.562398 -1.014988 1.752425 3 9 0 -6.953967 -0.905607 -1.479312 4 8 0 -0.769887 0.274414 -1.204643 5 7 0 -2.137338 1.986085 0.763338 6 7 0 1.555955 -1.069000 0.257763 7 7 0 -1.854314 2.696414 -0.350229 8 7 0 -3.725084 3.486007 0.631370 9 7 0 8.612469 0.930588 -1.744880 10 6 0 -1.497532 -0.216580 -0.102435 11 6 0 -0.873335 -1.583193 0.304557 12 6 0 -1.380403 0.793584 1.067040 13 6 0 -2.971692 -0.418613 -0.466269 14 6 0 -0.802354 -2.536712 -0.889499 15 6 0 0.488937 -1.406942 0.914055 16 6 0 -3.934270 -0.801753 0.468436 17 6 0 -3.417887 -0.209611 -1.772298 18 6 0 2.655410 -0.964872 1.078217 19 6 0 -5.274557 -0.972007 0.160036 20 6 0 -4.752579 -0.369369 -2.133829 21 6 0 -3.259334 2.458869 1.324976 22 6 0 2.411235 -1.234817 2.402462 23 6 0 -5.660631 -0.748164 -1.155018 24 6 0 3.942452 -0.572230 0.492004 25 6 0 -2.835236 3.584358 -0.383864 26 6 0 5.139125 -0.645852 1.221779 27 6 0 3.981904 -0.108041 -0.832014 28 6 0 6.341861 -0.258896 0.652611 29 6 0 5.179292 0.280077 -1.412963 30 6 0 6.366927 0.207649 -0.670665 31 6 0 7.604540 0.605926 -1.262779 32 1 0 -1.531697 -2.009326 1.068488 33 1 0 -0.329673 1.063313 1.196389 34 1 0 -1.763206 0.383647 2.000259 35 1 0 -0.133374 -2.135627 -1.652289 36 1 0 -1.793944 -2.674868 -1.328520 37 1 0 -0.424957 -3.511923 -0.571094 38 1 0 -0.984558 1.224241 -1.279159 39 1 0 -2.686341 0.080426 -2.518310 40 1 0 -5.988809 -1.266202 0.920321 41 1 0 -5.089220 -0.205176 -3.151709 42 1 0 -3.685180 2.035975 2.223797 43 1 0 3.094480 -1.210526 3.240056 44 1 0 -2.900062 4.327745 -1.166283 45 1 0 5.136998 -1.019478 2.240738 46 1 0 3.056235 -0.054314 -1.394936 47 1 0 7.263712 -0.320163 1.221967 48 1 0 5.202744 0.640966 -2.436276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546391 4.266723 6.301646 0.000000 5 N 4.998375 3.466342 6.049072 2.944943 0.000000 6 N 2.562184 5.332398 8.686938 3.058256 4.819705 7 N 5.870444 4.594911 6.344749 2.787847 1.350815 8 N 7.094320 4.641356 5.845249 4.734814 2.188177 9 N 9.345411 12.815764 15.676609 9.420776 11.088895 10 C 3.816026 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593845 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952699 4.112572 6.391457 2.828922 4.996973 15 C 1.749285 4.155695 7.834306 2.983366 4.293328 16 C 5.234480 1.353656 3.594869 3.737733 3.329861 17 C 6.232851 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254455 9.944073 4.298830 5.637174 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358400 4.140010 4.558643 21 C 5.883536 3.513154 5.730100 4.167513 1.340834 22 C 1.712618 6.012916 10.143153 5.040686 5.809514 23 C 7.505221 3.595414 1.342636 4.996750 4.854874 24 C 3.975863 7.622825 11.078320 5.079523 6.601700 25 C 7.016887 5.123132 6.190617 3.986863 2.087489 26 C 4.703081 8.725500 12.393798 6.453746 7.751398 27 C 4.966721 8.026106 10.984006 4.781699 6.661504 28 C 6.077430 9.993779 13.481186 7.369584 8.772059 29 C 6.285473 9.386907 12.191236 5.952828 7.821753 30 C 6.759673 10.293575 13.391768 7.157073 8.805777 31 C 8.184272 11.679868 14.638366 8.381188 10.045605 32 H 2.797564 2.362249 6.091838 3.311034 4.052558 33 H 3.242721 3.883171 7.410620 2.565366 2.075257 34 H 3.292182 2.292312 6.380720 3.357084 2.058581 35 H 4.400364 4.960455 6.932774 2.532555 5.180698 36 H 4.822495 3.921078 5.457001 3.124468 5.120378 37 H 3.893419 4.634324 7.088421 3.854440 5.911095 38 H 5.145711 4.566170 6.341147 0.976631 2.465989 39 H 6.426536 4.495174 4.501601 2.331555 3.834339 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370551 42 H 5.779752 3.089603 5.748990 4.832829 2.128672 43 H 2.449533 6.823877 11.105705 6.074021 6.612440 44 H 7.958824 6.123916 6.627224 4.579150 3.128667 45 H 4.435731 8.713091 12.650817 6.959605 8.008251 46 H 4.892906 7.391554 10.046689 3.844929 5.982857 47 H 6.781244 10.861345 14.483855 8.413125 9.690658 48 H 7.109330 9.854700 12.292001 6.109304 8.119340 6 7 8 9 10 6 N 0.000000 7 N 5.116437 0.000000 8 N 6.984056 2.255388 0.000000 9 N 7.602850 10.705921 12.821542 0.000000 10 C 3.190633 2.945205 4.382877 10.306587 0.000000 11 C 2.483552 4.439155 5.825467 10.024957 1.556565 12 C 3.570202 2.419505 3.596732 10.381866 1.549781 13 C 4.631070 3.311403 4.125345 11.732347 1.531776 14 C 3.005330 5.364983 6.865023 10.069396 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500760 4.151337 4.295951 12.857699 2.570216 17 C 5.440477 3.593330 4.419229 12.084298 2.544849 18 C 1.375787 5.981897 7.792349 6.859242 4.381873 19 C 6.831900 5.041403 4.743091 14.145603 3.860762 20 C 6.782831 4.580414 4.854482 13.433751 3.839953 21 C 6.063976 2.199276 1.324018 12.357158 3.507061 22 C 2.314894 6.420809 7.942125 7.768187 4.752870 23 C 7.360570 5.196235 4.986555 14.383586 4.326882 24 C 2.448881 6.707897 8.676394 5.391769 5.483910 25 C 6.430240 1.323550 1.353589 11.829827 4.039281 26 C 3.734634 7.908864 9.797706 4.832220 6.781079 27 C 2.827771 6.492960 8.628809 4.832619 5.528860 28 C 4.870018 8.770224 10.740956 3.509772 7.875784 29 C 4.211877 7.512636 9.682210 3.509991 6.822326 30 C 5.063325 8.595664 10.690725 2.592111 7.896364 31 C 6.457771 9.729996 11.842426 1.163507 9.212526 32 H 3.327925 4.925528 5.933018 10.929879 2.141533 33 H 2.997227 2.717273 4.209217 9.414382 2.165401 34 H 4.020361 3.298785 3.917583 11.044449 2.202766 35 H 2.764023 5.292033 7.051117 9.268226 2.818814 36 H 4.039422 5.459979 6.747359 11.021166 2.763028 37 H 3.252521 6.374582 7.829928 10.138479 3.497047 38 H 3.751705 1.945940 4.034376 9.612807 1.929712 39 H 5.198541 3.498034 4.753679 11.357116 2.708862 40 H 7.576366 5.866061 5.271758 15.004216 4.724331 41 H 7.518579 5.170312 5.458698 13.820470 4.711520 42 H 6.401223 3.227051 2.154068 12.969366 3.907834 43 H 3.358744 7.255679 8.681538 7.738357 5.765999 44 H 7.142048 2.102564 2.149592 12.017230 4.873372 45 H 4.093716 8.330631 10.071046 5.636205 7.081814 46 H 2.451906 5.724632 7.913664 5.653692 4.736421 47 H 5.836861 9.731903 11.644285 3.490803 8.861386 48 H 4.845709 7.640584 9.859555 3.491151 7.146740 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061289 0.000000 15 C 1.502776 2.891392 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829225 4.486600 17 C 3.560169 3.635874 1.395881 3.610505 4.890129 18 C 3.665094 4.402281 5.860726 4.277701 2.217202 19 C 4.445806 4.370859 2.449836 4.852878 5.828857 20 C 4.740004 4.792661 2.440234 4.674399 6.151394 21 C 4.803386 2.523904 3.401647 5.991367 5.400267 22 C 3.912923 4.502696 6.153999 4.781118 2.437255 23 C 5.074036 5.063090 2.795241 5.183846 6.521674 24 C 4.924325 5.525296 6.981924 5.317981 3.577938 25 C 5.570149 3.465557 4.006144 6.469604 6.135780 26 C 6.153826 6.678335 8.287731 6.582858 4.722097 27 C 5.200117 5.759659 6.970130 5.365713 4.115425 28 C 7.343974 7.804667 9.381880 7.655479 5.970183 29 C 6.561703 7.031621 8.235468 6.632376 5.500953 30 C 7.521939 7.961410 9.361825 7.679713 6.298334 31 C 8.895119 9.283990 10.655552 8.982838 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617631 34 H 2.745130 1.088800 2.861437 4.219294 3.075418 35 H 2.163787 4.186897 3.522900 1.090987 2.739411 36 H 2.169382 4.235550 2.687239 1.093196 3.442140 37 H 2.165134 4.704652 4.008168 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744756 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638170 6.479277 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710866 6.238010 5.567077 43 H 4.949706 5.363117 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339611 6.865950 8.569701 6.883043 4.849195 46 H 4.546127 5.144318 6.109913 4.615894 3.708378 47 H 8.285434 8.716946 10.374166 8.627445 6.868295 48 H 7.026933 7.458842 8.474965 6.967880 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619843 6.751355 0.000000 19 C 1.385810 2.786106 7.982950 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438148 4.091336 6.838647 4.145977 4.710843 22 C 6.647814 7.242812 1.373359 8.010552 8.523331 23 C 2.370401 2.387672 8.613411 1.388713 1.387846 24 C 7.880100 7.709289 1.467750 9.231646 9.085137 25 C 4.601333 4.081842 7.278762 5.196786 4.729751 26 C 9.105950 9.076192 2.508231 10.472748 10.449036 27 C 8.052218 7.459984 2.478453 9.349475 8.834830 28 C 10.292107 10.056604 3.777494 11.648705 11.439539 29 C 9.368406 8.618608 3.758438 10.645422 9.979153 30 C 10.413025 9.855469 4.267171 11.730550 11.230192 31 C 11.752566 11.064294 5.695749 13.053177 12.426115 32 H 2.755113 3.855742 4.315420 3.988774 4.828910 33 H 4.123287 4.468836 3.610848 5.446873 5.718831 34 H 2.909497 4.161984 4.710927 4.189727 5.156944 35 H 4.552307 3.809457 4.074758 5.574074 4.968763 36 H 3.364313 2.985234 5.339777 4.150928 3.836322 37 H 4.554219 4.615819 4.323929 5.523074 5.571902 38 H 3.982403 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523953 3.870403 2.149298 40 H 2.154308 3.869912 8.650910 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346048 4.591610 7.107779 3.979094 5.090573 43 H 7.566524 8.278674 2.219612 8.920997 9.547907 44 H 5.482121 4.606842 7.994551 5.956906 5.141094 45 H 9.245342 9.484008 2.740933 10.617536 10.833431 46 H 7.273099 6.486969 2.665758 8.524213 7.850019 47 H 11.233634 11.093890 4.655401 12.600032 12.476179 48 H 9.695556 8.687901 4.628098 10.914044 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711864 8.834450 0.000000 24 C 7.857934 2.536434 9.744888 0.000000 25 C 2.089669 7.649413 5.229559 7.998839 0.000000 26 C 8.954555 3.030227 11.058678 1.403573 9.168598 27 C 7.979797 3.768085 9.669156 1.403586 7.765826 28 C 10.001063 4.411828 12.147704 2.425106 10.003199 29 C 9.135308 4.951213 10.891637 2.425923 8.729833 30 C 10.085409 5.212707 12.075195 2.799659 9.806336 31 C 11.320496 6.617609 13.334540 4.228263 10.891854 32 H 4.797425 4.233918 4.856192 5.688927 5.924343 33 H 3.247618 3.774730 6.101612 4.628413 3.889822 34 H 2.645932 4.495236 5.140690 5.978550 4.132535 35 H 6.304374 4.871088 5.720394 4.863595 6.451914 36 H 5.961851 5.803232 4.323605 6.375079 6.415183 37 H 6.875982 4.698003 5.949085 5.370869 7.496780 38 H 3.671570 5.579669 5.076559 5.535319 3.129970 39 H 4.555893 7.206188 3.375134 7.309504 4.105554 40 H 4.635724 8.529857 2.164046 9.964687 5.930755 41 H 5.521442 9.389664 2.146654 9.745895 5.205956 42 H 1.080770 6.920713 4.803148 8.245157 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443058 44 H 3.134987 8.478674 5.778038 8.577859 1.081206 45 H 9.134326 2.739035 11.322260 2.164496 9.572897 46 H 7.321231 4.028628 8.747728 2.148060 6.997973 47 H 10.884306 5.077076 13.148076 3.409861 10.945900 48 H 9.437084 5.892747 11.026523 3.411013 8.802560 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729716 4.906749 6.822998 6.145801 7.004463 34 H 7.021971 6.424159 8.241428 7.736866 8.559432 35 H 6.186998 4.660416 7.124840 5.841004 6.979143 36 H 7.660834 6.339996 8.715109 7.573959 8.679948 37 H 6.510589 5.574489 7.607198 6.818770 7.744341 38 H 6.873968 5.161459 7.720612 6.237179 7.446345 39 H 8.703658 6.880742 9.574879 7.945429 9.240760 40 H 11.149288 10.189560 12.374641 11.513543 12.544627 41 H 11.132862 9.363531 12.047628 10.425979 11.728994 42 H 9.277100 8.527542 10.405605 9.741051 10.619112 43 H 2.927947 4.311004 4.259807 5.312149 5.292813 44 H 9.750284 8.194473 10.476583 9.039935 10.153714 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319162 3.301867 0.000000 34 H 9.922273 2.578394 1.778530 0.000000 35 H 8.218464 3.061681 4.287973 4.726966 0.000000 36 H 9.954870 2.501473 4.742705 4.520646 1.775697 37 H 9.050301 2.484130 4.905696 4.855743 1.774315 38 H 8.611341 4.033207 2.565757 3.473827 3.486037 39 H 10.380498 4.308757 4.507653 4.621861 3.489774 40 H 13.894241 4.521065 6.126064 4.663045 6.454482 41 H 12.859140 5.806977 6.570258 6.160508 5.525876 42 H 11.902060 4.726170 3.641575 2.544433 6.711306 43 H 6.626890 5.172553 4.590397 5.260760 5.933793 44 H 11.144860 6.857484 4.779711 5.184143 7.047407 45 H 4.583158 6.842914 5.942489 7.045524 6.646674 46 H 4.597876 5.562342 4.407769 5.911529 3.817290 47 H 2.673531 8.957458 7.718430 9.087703 8.140893 48 H 2.673378 8.041151 6.631913 8.262779 6.066157 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982536 4.821385 0.000000 39 H 3.131072 4.670169 2.395803 0.000000 40 H 4.963720 6.182558 6.006874 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303077 42 H 6.195787 7.015671 4.496996 5.225843 4.232036 43 H 6.849298 5.675186 6.556672 8.260946 9.374988 44 H 7.091291 8.242620 3.648785 4.462441 6.722092 45 H 7.969810 6.712230 7.409278 9.222959 11.206603 46 H 5.513252 4.975186 4.239825 5.852974 9.414983 47 H 9.700039 8.515753 8.756414 10.637373 13.289668 48 H 7.821478 7.238536 6.321538 7.909399 11.838703 41 42 43 44 45 41 H 0.000000 42 H 5.990839 0.000000 43 H 10.432561 7.585271 0.000000 44 H 5.411257 4.166685 9.274848 0.000000 45 H 11.589526 9.336322 2.281889 10.236939 0.000000 46 H 8.334113 7.931659 4.777180 7.398121 4.298749 47 H 13.104853 11.244256 4.716771 11.428433 2.459644 48 H 10.351440 10.132005 6.331947 8.992257 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628215 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3056719374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2514070675 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001245 -0.000001681 -0.000001375 2 9 0.000000825 -0.000001156 0.000000973 3 9 -0.000000614 0.000000897 0.000002594 4 8 -0.000000567 0.000000788 0.000000589 5 7 0.000000483 -0.000000493 0.000002082 6 7 0.000000090 -0.000000211 -0.000001374 7 7 -0.000000215 0.000000211 0.000002659 8 7 0.000000206 -0.000000384 0.000003831 9 7 -0.000000741 0.000001152 -0.000003271 10 6 0.000000004 0.000000094 0.000000525 11 6 0.000000206 -0.000000249 -0.000000552 12 6 0.000000430 -0.000000701 0.000001143 13 6 -0.000000142 0.000000284 0.000001119 14 6 -0.000000377 0.000000565 -0.000001226 15 6 0.000000368 -0.000000586 -0.000001130 16 6 0.000000267 -0.000000350 0.000001384 17 6 -0.000000852 0.000001114 0.000001354 18 6 0.000000587 -0.000000674 -0.000001678 19 6 0.000000015 -0.000000155 0.000001748 20 6 -0.000000924 0.000001324 0.000001957 21 6 0.000000546 -0.000000859 0.000003140 22 6 0.000001094 -0.000001523 -0.000001899 23 6 -0.000000535 0.000000698 0.000002040 24 6 0.000000206 -0.000000324 -0.000002113 25 6 -0.000000087 0.000000132 0.000003656 26 6 0.000000564 -0.000000751 -0.000002720 27 6 -0.000000353 0.000000522 -0.000001797 28 6 0.000000316 -0.000000374 -0.000003042 29 6 -0.000000603 0.000000922 -0.000002149 30 6 -0.000000251 0.000000432 -0.000002674 31 6 -0.000000652 0.000000826 -0.000002984 32 1 0.000000484 -0.000000712 -0.000000574 33 1 0.000000542 -0.000000793 0.000000846 34 1 0.000000909 -0.000001309 0.000001099 35 1 -0.000000724 0.000001042 -0.000001286 36 1 -0.000000590 0.000000823 -0.000000889 37 1 -0.000000226 0.000000344 -0.000002034 38 1 -0.000000569 0.000000775 0.000001260 39 1 -0.000001130 0.000001590 0.000001295 40 1 0.000000432 -0.000000642 0.000001921 41 1 -0.000001398 0.000001975 0.000002220 42 1 0.000000971 -0.000001508 0.000003055 43 1 0.000001457 -0.000002075 -0.000002153 44 1 -0.000000545 0.000000709 0.000004124 45 1 0.000001023 -0.000001405 -0.000002940 46 1 -0.000000631 0.000000887 -0.000001393 47 1 0.000000542 -0.000000744 -0.000003464 48 1 -0.000001083 0.000001555 -0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004124 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 Search for a local minimum. Step number 262 out of a maximum of 270 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 262 Trust test= 0.00D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.67319486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004218 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 3.30567 -0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 -0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 -0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A29 2.03460 0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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0.00000 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00000 -0.00000 -0.95500 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 -0.00000 0.00000 -0.00001 -0.00001 1.11581 D55 -0.98268 -0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07510 -0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00000 -0.00000 -1.05332 D58 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13137 D59 1.03897 0.00000 0.00000 -0.00000 -0.00000 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12169 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87957 -0.00000 0.00000 -0.00003 -0.00003 1.87955 D64 -1.25060 -0.00000 0.00000 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0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D87 3.13042 0.00000 0.00000 0.00000 0.00000 3.13042 D88 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00003 -0.00003 -2.96712 D90 0.17658 -0.00000 0.00000 -0.00003 -0.00003 0.17655 D91 0.18920 -0.00000 0.00000 -0.00003 -0.00003 0.18916 D92 -2.95032 -0.00000 0.00000 -0.00003 -0.00003 -2.95035 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00000 -0.00000 0.02265 D103 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01050 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.211821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761141 -1.634570 2.626975 2 9 0 -3.562406 -1.015014 1.752412 3 9 0 -6.953950 -0.905624 -1.479351 4 8 0 -0.769883 0.274451 -1.204615 5 7 0 -2.137369 1.986085 0.763370 6 7 0 1.555963 -1.068993 0.257763 7 7 0 -1.854337 2.696432 -0.350183 8 7 0 -3.725140 3.485979 0.631390 9 7 0 8.612492 0.930508 -1.744915 10 6 0 -1.497534 -0.216563 -0.102420 11 6 0 -0.873328 -1.583176 0.304560 12 6 0 -1.380424 0.793589 1.067067 13 6 0 -2.971688 -0.418604 -0.466269 14 6 0 -0.802343 -2.536683 -0.889506 15 6 0 0.488943 -1.406921 0.914057 16 6 0 -3.934270 -0.801766 0.468423 17 6 0 -3.417875 -0.209588 -1.772299 18 6 0 2.655418 -0.964855 1.078218 19 6 0 -5.274554 -0.972030 0.160010 20 6 0 -4.752563 -0.369355 -2.133843 21 6 0 -3.259384 2.458843 1.324993 22 6 0 2.411238 -1.234778 2.402466 23 6 0 -5.660619 -0.748173 -1.155044 24 6 0 3.942462 -0.572231 0.491999 25 6 0 -2.835273 3.584359 -0.383826 26 6 0 5.139130 -0.645812 1.221787 27 6 0 3.981924 -0.108099 -0.832039 28 6 0 6.341869 -0.258876 0.652611 29 6 0 5.179314 0.279998 -1.412995 30 6 0 6.366943 0.207609 -0.670685 31 6 0 7.604560 0.605864 -1.262807 32 1 0 -1.531688 -2.009320 1.068487 33 1 0 -0.329698 1.063327 1.196426 34 1 0 -1.763229 0.383640 2.000280 35 1 0 -0.133370 -2.135585 -1.652295 36 1 0 -1.793933 -2.674845 -1.328524 37 1 0 -0.424935 -3.511894 -0.571111 38 1 0 -0.984562 1.224277 -1.279122 39 1 0 -2.686327 0.080466 -2.518302 40 1 0 -5.988808 -1.266242 0.920286 41 1 0 -5.089197 -0.205151 -3.151723 42 1 0 -3.685239 2.035929 2.223801 43 1 0 3.094481 -1.210479 3.240062 44 1 0 -2.900099 4.327754 -1.166238 45 1 0 5.136997 -1.019390 2.240764 46 1 0 3.056258 -0.054403 -1.394971 47 1 0 7.263715 -0.320111 1.221978 48 1 0 5.202772 0.640841 -2.436325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454410 0.000000 3 F 8.770172 4.686025 0.000000 4 O 4.546369 4.266721 6.301646 0.000000 5 N 4.998352 3.466343 6.049070 2.944941 0.000000 6 N 2.562184 5.332409 8.686937 3.058259 4.819735 7 N 5.870415 4.594914 6.344753 2.787847 1.350814 8 N 7.094301 4.641348 5.845222 4.734805 2.188177 9 N 9.345413 12.815790 15.676608 9.420790 11.088969 10 C 3.816013 2.888187 5.669499 1.409044 2.451661 11 C 2.840377 3.106481 6.373020 2.395639 3.814175 12 C 3.593823 2.915782 6.358912 2.408901 1.444730 13 C 4.998074 2.372172 4.137866 2.423515 2.826771 14 C 3.952712 4.112560 6.391443 2.828926 4.996972 15 C 1.749286 4.155701 7.834306 2.983358 4.293333 16 C 5.234481 1.353656 3.594869 3.737732 3.329860 17 C 6.232845 3.618451 3.615814 2.751077 3.590306 18 C 2.536819 6.254469 9.944075 4.298824 5.637196 19 C 6.553967 2.338599 2.347826 4.869084 4.353897 20 C 7.393719 4.115377 2.358400 4.140011 4.558638 21 C 5.883520 3.513145 5.730078 4.167505 1.340835 22 C 1.712617 6.012927 10.143155 5.040668 5.809511 23 C 7.505223 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622843 11.078320 5.079524 6.601739 25 C 7.016861 5.123130 6.190607 3.986856 2.087489 26 C 4.703082 8.725513 12.393798 6.453738 7.751416 27 C 4.966722 8.026131 10.984006 4.781717 6.661582 28 C 6.077431 9.993796 13.481185 7.369582 8.772091 29 C 6.285474 9.386934 12.191235 5.952848 7.821838 30 C 6.759675 10.293599 13.391767 7.157083 8.805840 31 C 8.184273 11.679893 14.638364 8.381200 10.045674 32 H 2.797568 2.362247 6.091843 3.311034 4.052556 33 H 3.242692 3.883171 7.410618 2.565362 2.075257 34 H 3.292167 2.292315 6.380722 3.357084 2.058581 35 H 4.400377 4.960443 6.932750 2.532556 5.180697 36 H 4.822505 3.921059 5.456984 3.124481 5.120375 37 H 3.893440 4.634317 7.088412 3.854441 5.911095 38 H 5.145685 4.566169 6.341149 0.976631 2.465987 39 H 6.426528 4.495174 4.501600 2.331558 3.834333 40 H 6.972106 2.577398 2.611475 5.841756 5.043396 41 H 8.346439 5.199760 2.600922 4.762113 5.370546 42 H 5.779741 3.089587 5.748960 4.832819 2.128672 43 H 2.449531 6.823888 11.105709 6.074000 6.612433 44 H 7.958796 6.123915 6.627217 4.579144 3.128667 45 H 4.435732 8.713100 12.650818 6.959590 8.008244 46 H 4.892907 7.391584 10.046690 3.844963 5.982958 47 H 6.781245 10.861360 14.483853 8.413118 9.690678 48 H 7.109331 9.854731 12.292000 6.109334 8.119446 6 7 8 9 10 6 N 0.000000 7 N 5.116461 0.000000 8 N 6.984084 2.255388 0.000000 9 N 7.602849 10.705992 12.821639 0.000000 10 C 3.190645 2.945206 4.382867 10.306609 0.000000 11 C 2.483552 4.439157 5.825460 10.024956 1.556566 12 C 3.570232 2.419505 3.596731 10.381924 1.549781 13 C 4.631075 3.311405 4.125326 11.732360 1.531776 14 C 3.005320 5.364984 6.865007 10.069372 2.546714 15 C 1.297479 4.891500 6.463658 8.861476 2.529085 16 C 5.500768 4.151341 4.295934 12.857716 2.570215 17 C 5.440478 3.593330 4.419202 12.084300 2.544849 18 C 1.375788 5.981909 7.792375 6.859242 4.381878 19 C 6.831904 5.041408 4.743071 14.145615 3.860761 20 C 6.782829 4.580416 4.854452 13.433748 3.839952 21 C 6.064007 2.199277 1.324018 12.357248 3.507053 22 C 2.314893 6.420796 7.942128 7.768190 4.752864 23 C 7.360571 5.196238 4.986528 14.383588 4.326881 24 C 2.448880 6.707928 8.676441 5.391770 5.483921 25 C 6.430263 1.323549 1.353590 11.829912 4.039275 26 C 3.734636 7.908872 9.797732 4.832220 6.781083 27 C 2.827768 6.493036 8.628897 4.832619 5.528884 28 C 4.870019 8.770246 10.740999 3.509771 7.875792 29 C 4.211874 7.512721 9.682311 3.509992 6.822352 30 C 5.063325 8.595720 10.690803 2.592111 7.896382 31 C 6.457771 9.730061 11.842514 1.163507 9.212546 32 H 3.327924 4.925528 5.933009 10.929877 2.141534 33 H 2.997265 2.717269 4.209220 9.414451 2.165400 34 H 4.020392 3.298785 3.917584 11.044507 2.202768 35 H 2.764016 5.292033 7.051100 9.268204 2.818812 36 H 4.039415 5.459984 6.747339 11.021145 2.763030 37 H 3.252499 6.374583 7.829916 10.138434 3.497048 38 H 3.751716 1.945939 4.034368 9.612841 1.929712 39 H 5.198540 3.498032 4.753652 11.357113 2.708863 40 H 7.576372 5.866066 5.271741 15.004231 4.724330 41 H 7.518575 5.170313 5.458665 13.820460 4.711520 42 H 6.401254 3.227051 2.154069 12.969458 3.907823 43 H 3.358744 7.255660 8.681539 7.738363 5.765991 44 H 7.142069 2.102564 2.149591 12.017316 4.873368 45 H 4.093722 8.330611 10.071043 5.636204 7.081811 46 H 2.451899 5.724738 7.913774 5.653693 4.736455 47 H 5.836863 9.731911 11.644315 3.490802 8.861390 48 H 4.845705 7.640696 9.859681 3.491152 7.146773 11 12 13 14 15 11 C 0.000000 12 C 2.547072 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905517 3.061282 0.000000 15 C 1.502776 2.891399 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829213 4.486603 17 C 3.560169 3.635873 1.395881 3.610499 4.890127 18 C 3.665094 4.402302 5.860730 4.277697 2.217202 19 C 4.445805 4.370859 2.449836 4.852864 5.828860 20 C 4.740003 4.792659 2.440234 4.674390 6.151391 21 C 4.803380 2.523903 3.401630 5.991355 5.400273 22 C 3.912923 4.502695 6.153997 4.781123 2.437255 23 C 5.074035 5.063090 2.795242 5.183833 6.521674 24 C 4.924325 5.525331 6.981930 5.317970 3.577938 25 C 5.570146 3.465555 4.006135 6.469596 6.135780 26 C 6.153829 6.678352 8.287733 6.582860 4.722100 27 C 5.200113 5.759723 6.970145 5.365681 4.115423 28 C 7.343975 7.804694 9.381884 7.655474 5.970185 29 C 6.561699 7.031689 8.235483 6.632342 5.500951 30 C 7.521938 7.961460 9.361836 7.679693 6.298334 31 C 8.895118 9.284045 10.655563 8.982816 7.708570 32 H 1.094815 2.806988 2.638078 2.154946 2.114162 33 H 2.845160 1.092482 3.455544 4.187431 2.617639 34 H 2.745133 1.088800 2.861439 4.219295 3.075430 35 H 2.163787 4.186900 3.522887 1.090986 2.739414 36 H 2.169382 4.235550 2.687232 1.093196 3.442139 37 H 2.165134 4.704654 4.008165 1.093091 2.733461 38 H 3.225246 2.418016 2.703416 3.785475 3.728868 39 H 3.744759 3.881855 2.131042 3.612734 4.906705 40 H 5.162141 5.049916 3.426957 5.638154 6.479281 41 H 5.623023 5.705319 3.426524 5.378734 7.006458 42 H 4.968727 2.862449 3.710844 6.237992 5.567085 43 H 4.949705 5.363112 7.152787 5.830727 3.498245 44 H 6.419512 4.448301 4.798228 7.183151 6.978519 45 H 6.339618 6.865947 8.569699 6.883061 4.849200 46 H 4.546120 5.144402 6.109932 4.615844 3.708373 47 H 8.285437 8.716964 10.374168 8.627447 6.868298 48 H 7.026927 7.458925 8.474984 6.967835 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619851 6.751353 0.000000 19 C 1.385810 2.786107 7.982957 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438132 4.091315 6.838676 4.145959 4.710820 22 C 6.647819 7.242806 1.373359 8.010558 8.523327 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880111 7.709288 1.467749 9.231654 9.085134 25 C 4.601327 4.081827 7.278778 5.196780 4.729736 26 C 9.105957 9.076187 2.508231 10.472754 10.449031 27 C 8.052235 7.459987 2.478453 9.349487 8.834829 28 C 10.292117 10.056601 3.777495 11.648713 11.439534 29 C 9.368424 8.618611 3.758438 10.645435 9.979151 30 C 10.413040 9.855469 4.267172 11.730561 11.230188 31 C 11.752581 11.064295 5.695749 13.053188 12.426111 32 H 2.755115 3.855749 4.315421 3.988777 4.828917 33 H 4.123287 4.468834 3.610874 5.446873 5.718828 34 H 2.909500 4.161986 4.710953 4.189730 5.156946 35 H 4.552291 3.809441 4.074757 5.574054 4.968742 36 H 3.364295 2.985233 5.339775 4.150907 3.836315 37 H 4.554212 4.615817 4.323918 5.523065 5.571897 38 H 3.982404 2.867090 4.857860 5.029801 4.179478 39 H 3.355029 1.084350 6.523947 3.870403 2.149297 40 H 2.154308 3.869913 8.650920 1.083854 3.414734 41 H 3.846461 2.167059 8.857122 3.404414 1.084604 42 H 3.346025 4.591584 7.107812 3.979066 5.090543 43 H 7.566529 8.278667 2.219612 8.921004 9.547902 44 H 5.482117 4.606829 7.994564 5.956902 5.141081 45 H 9.245347 9.484002 2.740935 10.617541 10.833426 46 H 7.273120 6.486977 2.665757 8.524227 7.850020 47 H 11.233641 11.093885 4.655401 12.600038 12.476173 48 H 9.695577 8.687907 4.628097 10.914058 10.011028 21 22 23 24 25 21 C 0.000000 22 C 6.852718 0.000000 23 C 4.711843 8.834452 0.000000 24 C 7.857981 2.536434 9.744889 0.000000 25 C 2.089669 7.649405 5.229549 7.998875 0.000000 26 C 8.954583 3.030227 11.058679 1.403573 9.168612 27 C 7.979882 3.768087 9.669160 1.403586 7.765907 28 C 10.001107 4.411829 12.147705 2.425106 10.003229 29 C 9.135402 4.951216 10.891640 2.425923 8.729926 30 C 10.085483 5.212709 12.075197 2.799660 9.806402 31 C 11.320579 6.617611 13.334542 4.228264 10.891931 32 H 4.797417 4.233920 4.856197 5.688926 5.924339 33 H 3.247623 3.774726 6.101611 4.628457 3.889821 34 H 2.645932 4.495243 5.140692 5.978588 4.132535 35 H 6.304361 4.871095 5.720372 4.863587 6.451903 36 H 5.961833 5.803236 4.323589 6.375070 6.415176 37 H 6.875973 4.698010 5.949077 5.370845 7.496773 38 H 3.671564 5.579651 5.076560 5.535329 3.129964 39 H 4.555874 7.206178 3.375134 7.309498 4.105537 40 H 4.635709 8.529867 2.164046 9.964698 5.930752 41 H 5.521418 9.389658 2.146654 9.745887 5.205939 42 H 1.080771 6.920728 4.803118 8.245208 3.149571 43 H 7.583074 1.081193 9.807265 2.945892 8.443046 44 H 3.134987 8.478662 5.778030 8.577892 1.081206 45 H 9.134328 2.739033 11.322260 2.164496 9.572882 46 H 7.321335 4.028631 8.747733 2.148060 6.998082 47 H 10.884338 5.077076 13.148075 3.409862 10.945915 48 H 9.437200 5.892750 11.026528 3.411013 8.802683 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717365 2.451732 2.451645 1.428604 32 H 6.810467 6.134049 8.076503 7.512409 8.386171 33 H 5.729736 4.906831 6.823031 6.145885 7.004524 34 H 7.021993 6.424222 8.241459 7.736931 8.559483 35 H 6.187005 4.660382 7.124840 5.840969 6.979125 36 H 7.660837 6.339969 8.715106 7.573930 8.679931 37 H 6.510586 5.574433 7.607184 6.818711 7.744303 38 H 6.873964 5.161500 7.720616 6.237223 7.446371 39 H 8.703650 6.880741 9.574871 7.945428 9.240755 40 H 11.149297 10.189574 12.374652 11.513558 12.544641 41 H 11.132854 9.363524 12.047618 10.425971 11.728984 42 H 9.277136 8.527626 10.405655 9.741144 10.619189 43 H 2.927946 4.311009 4.259809 5.312155 5.292818 44 H 9.750293 8.194554 10.476609 9.040029 10.153779 45 H 1.085301 3.406870 2.133618 3.878164 3.390403 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319228 3.301864 0.000000 34 H 9.922328 2.578392 1.778530 0.000000 35 H 8.218443 3.061681 4.287982 4.726970 0.000000 36 H 9.954850 2.501471 4.742709 4.520643 1.775697 37 H 9.050258 2.484132 4.905701 4.855746 1.774315 38 H 8.611371 4.033208 2.565753 3.473827 3.486037 39 H 10.380494 4.308765 4.507651 4.621862 3.489762 40 H 13.894255 4.521067 6.126065 4.663048 6.454462 41 H 12.859129 5.806984 6.570255 6.160509 5.525855 42 H 11.902146 4.726158 3.641581 2.544433 6.711291 43 H 6.626895 5.172555 4.590386 5.260763 5.933801 44 H 11.144938 6.857481 4.779709 5.184143 7.047396 45 H 4.583157 6.842920 5.942483 7.045527 6.646696 46 H 4.597876 5.562336 4.407875 5.911605 3.817233 47 H 2.673530 8.957461 7.718450 9.087725 8.140900 48 H 2.673378 8.041145 6.632014 8.262857 6.066108 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982546 4.821387 0.000000 39 H 3.131083 4.670171 2.395803 0.000000 40 H 4.963696 6.182548 6.006876 4.954179 0.000000 41 H 4.503577 6.272913 4.732644 2.501316 4.303076 42 H 6.195760 7.015658 4.496989 5.225821 4.232011 43 H 6.849302 5.675195 6.556649 8.260934 9.374999 44 H 7.091286 8.242614 3.648780 4.462424 6.722090 45 H 7.969827 6.712251 7.409259 9.222949 11.206611 46 H 5.513211 4.975108 4.239890 5.852978 9.414998 47 H 9.700042 8.515749 8.756409 10.637363 13.289678 48 H 7.821438 7.238461 6.321599 7.909401 11.838719 41 42 43 44 45 41 H 0.000000 42 H 5.990809 0.000000 43 H 10.432554 7.585285 0.000000 44 H 5.411241 4.166686 9.274831 0.000000 45 H 11.589518 9.336333 2.281881 10.236919 0.000000 46 H 8.334107 7.931758 4.777186 7.398230 4.298749 47 H 13.104843 11.244295 4.716771 11.428444 2.459643 48 H 10.351431 10.132117 6.331954 8.992384 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628211 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3053975931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2511326546 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3064 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-15 for 1335 232. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000992 -0.000001688 -0.000001492 2 9 0.000000666 -0.000001158 0.000000907 3 9 -0.000000755 0.000000862 0.000002573 4 8 -0.000000520 0.000000587 0.000000336 5 7 0.000000140 -0.000000711 0.000002748 6 7 0.000000361 0.000000061 -0.000001374 7 7 -0.000000061 0.000000143 0.000002556 8 7 0.000000613 -0.000000378 0.000004114 9 7 -0.000000888 0.000001173 -0.000003239 10 6 0.000000047 -0.000000211 0.000000729 11 6 -0.000000006 0.000000063 -0.000000623 12 6 0.000000672 -0.000000562 0.000001231 13 6 -0.000000375 0.000000267 0.000000828 14 6 -0.000000358 0.000000359 -0.000001335 15 6 0.000000586 -0.000000742 -0.000000714 16 6 0.000000033 -0.000000386 0.000001299 17 6 -0.000000668 0.000001060 0.000001630 18 6 0.000000036 -0.000000868 -0.000002137 19 6 0.000000402 -0.000000132 0.000001977 20 6 -0.000001047 0.000001321 0.000001932 21 6 0.000000775 -0.000001122 0.000002820 22 6 0.000001175 -0.000001585 -0.000001630 23 6 -0.000000400 0.000000775 0.000002058 24 6 0.000000428 -0.000000228 -0.000002066 25 6 -0.000000778 0.000000508 0.000003527 26 6 0.000000759 -0.000000795 -0.000002652 27 6 -0.000000381 0.000000685 -0.000002169 28 6 0.000000179 -0.000000492 -0.000002792 29 6 -0.000000645 0.000000866 -0.000002006 30 6 -0.000000347 0.000000563 -0.000002922 31 6 -0.000000501 0.000000770 -0.000002989 32 1 0.000000592 -0.000000680 -0.000000586 33 1 0.000000540 -0.000000733 0.000000931 34 1 0.000000875 -0.000001368 0.000000963 35 1 -0.000000703 0.000001073 -0.000001271 36 1 -0.000000530 0.000000846 -0.000000840 37 1 -0.000000250 0.000000392 -0.000002011 38 1 -0.000000567 0.000000881 0.000001285 39 1 -0.000001075 0.000001570 0.000001322 40 1 0.000000411 -0.000000639 0.000001906 41 1 -0.000001452 0.000001985 0.000002106 42 1 0.000001054 -0.000001293 0.000002797 43 1 0.000001560 -0.000002045 -0.000002124 44 1 -0.000000491 0.000000738 0.000004047 45 1 0.000000998 -0.000001451 -0.000002925 46 1 -0.000000573 0.000000893 -0.000001359 47 1 0.000000607 -0.000000772 -0.000003411 48 1 -0.000001127 0.000001600 -0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000091 Search for a local minimum. Step number 263 out of a maximum of 270 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 263 DE= 5.91D-12 DEPred=-1.21D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.71942334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007752 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 -0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83984 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 -0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00001 -0.00001 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 -0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21507 -0.00000 0.00000 -0.00000 -0.00000 2.21507 A57 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A58 2.10895 0.00000 0.00000 0.00000 0.00000 2.10896 A59 2.25263 -0.00000 0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00001 -0.00001 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 -0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00002 0.00002 3.00597 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01195 D11 1.06779 0.00000 0.00000 0.00002 0.00002 1.06780 D12 3.13576 0.00000 0.00000 0.00002 0.00002 3.13578 D13 1.94644 0.00000 0.00000 0.00004 0.00004 1.94648 D14 -2.25700 0.00000 0.00000 0.00004 0.00004 -2.25695 D15 -0.18902 0.00000 0.00000 0.00004 0.00004 -0.18897 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00002 -0.00002 -2.99361 D19 0.15652 -0.00000 0.00000 -0.00002 -0.00002 0.15650 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 -0.93556 0.00000 0.00000 0.00002 0.00002 -0.93554 D31 1.22203 0.00000 0.00000 0.00002 0.00002 1.22205 D32 -3.01104 0.00000 0.00000 0.00002 0.00002 -3.01102 D33 -3.00616 0.00000 0.00000 0.00002 0.00002 -3.00614 D34 -0.84857 0.00000 0.00000 0.00002 0.00002 -0.84855 D35 1.20155 0.00000 0.00000 0.00002 0.00002 1.20157 D36 1.16987 0.00000 0.00000 0.00002 0.00002 1.16989 D37 -2.95572 -0.00000 0.00000 0.00002 0.00002 -2.95570 D38 -0.90560 -0.00000 0.00000 0.00002 0.00002 -0.90558 D39 1.23685 0.00000 0.00000 -0.00000 -0.00000 1.23685 D40 -0.84422 -0.00000 0.00000 -0.00001 -0.00001 -0.84423 D41 -2.95442 0.00000 0.00000 -0.00001 -0.00001 -2.95443 D42 -2.98917 -0.00000 0.00000 -0.00000 -0.00000 -2.98917 D43 1.21294 -0.00000 0.00000 -0.00001 -0.00001 1.21294 D44 -0.89726 -0.00000 0.00000 -0.00000 -0.00000 -0.89727 D45 -0.88566 0.00000 0.00000 -0.00000 -0.00000 -0.88567 D46 -2.96673 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D47 1.20625 0.00000 0.00000 -0.00000 -0.00000 1.20624 D48 -3.05633 -0.00000 0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00001 0.00001 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17549 D54 1.11581 -0.00000 0.00000 0.00001 0.00001 1.11582 D55 -0.98269 -0.00000 0.00000 0.00001 0.00001 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00001 0.00001 -3.07509 D57 -1.05332 -0.00000 0.00000 0.00001 0.00001 -1.05331 D58 3.13137 -0.00000 0.00000 0.00001 0.00001 3.13138 D59 1.03896 -0.00000 0.00000 0.00001 0.00001 1.03897 D60 -3.12169 0.00000 0.00000 0.00001 0.00001 -3.12168 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06301 D62 -1.02942 0.00000 0.00000 0.00001 0.00001 -1.02940 D63 1.87955 0.00000 0.00000 0.00005 0.00005 1.87960 D64 -1.25062 0.00000 0.00000 0.00005 0.00005 -1.25057 D65 -2.23749 0.00000 0.00000 0.00005 0.00005 -2.23744 D66 0.91552 0.00000 0.00000 0.00005 0.00005 0.91558 D67 -0.15486 0.00000 0.00000 0.00005 0.00005 -0.15481 D68 2.99815 0.00000 0.00000 0.00005 0.00005 2.99820 D69 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D70 3.12643 -0.00000 0.00000 -0.00000 -0.00000 3.12643 D71 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D72 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D73 -3.12865 0.00000 0.00000 0.00000 0.00000 -3.12865 D74 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D76 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D77 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D80 -3.13626 0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 0.00000 0.00000 3.13571 D84 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D85 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00001 0.00001 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00001 -0.00001 3.13041 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00004 0.00004 -2.96708 D90 0.17655 0.00000 0.00000 0.00004 0.00004 0.17659 D91 0.18916 0.00000 0.00000 0.00005 0.00005 0.18921 D92 -2.95035 0.00000 0.00000 0.00005 0.00005 -2.95030 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00001 0.00001 0.02266 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00001 0.00001 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.236875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761136 -1.634662 2.626959 2 9 0 -3.562391 -1.014969 1.752435 3 9 0 -6.953983 -0.905586 -1.479276 4 8 0 -0.769891 0.274379 -1.204670 5 7 0 -2.137308 1.986083 0.763309 6 7 0 1.555946 -1.069006 0.257762 7 7 0 -1.854293 2.696396 -0.350270 8 7 0 -3.725026 3.486036 0.631359 9 7 0 8.612446 0.930665 -1.744849 10 6 0 -1.497530 -0.216598 -0.102450 11 6 0 -0.873341 -1.583210 0.304553 12 6 0 -1.380383 0.793577 1.067015 13 6 0 -2.971695 -0.418622 -0.466270 14 6 0 -0.802364 -2.536739 -0.889496 15 6 0 0.488931 -1.406963 0.914052 16 6 0 -3.934270 -0.801743 0.468447 17 6 0 -3.417898 -0.209629 -1.772297 18 6 0 2.655402 -0.964889 1.078216 19 6 0 -5.274561 -0.971987 0.160059 20 6 0 -4.752595 -0.369378 -2.133817 21 6 0 -3.259283 2.458895 1.324964 22 6 0 2.411231 -1.234856 2.402457 23 6 0 -5.660643 -0.748153 -1.154994 24 6 0 3.942442 -0.572230 0.492008 25 6 0 -2.835198 3.584359 -0.383895 26 6 0 5.139118 -0.645874 1.221777 27 6 0 3.981888 -0.108000 -0.831996 28 6 0 6.341851 -0.258900 0.652615 29 6 0 5.179273 0.280136 -1.412937 30 6 0 6.366911 0.207687 -0.670646 31 6 0 7.604521 0.605984 -1.262752 32 1 0 -1.531707 -2.009334 1.068486 33 1 0 -0.329650 1.063296 1.196356 34 1 0 -1.763185 0.383650 2.000239 35 1 0 -0.133376 -2.135666 -1.652286 36 1 0 -1.793953 -2.674889 -1.328521 37 1 0 -0.424979 -3.511951 -0.571081 38 1 0 -0.984555 1.224207 -1.279192 39 1 0 -2.686355 0.080392 -2.518318 40 1 0 -5.988810 -1.266166 0.920352 41 1 0 -5.089242 -0.205192 -3.151696 42 1 0 -3.685120 2.036020 2.223799 43 1 0 3.094477 -1.210573 3.240051 44 1 0 -2.900024 4.327739 -1.166321 45 1 0 5.136994 -1.019534 2.240723 46 1 0 3.056216 -0.054257 -1.394913 47 1 0 7.263705 -0.320183 1.221966 48 1 0 5.202720 0.641057 -2.436240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454401 0.000000 3 F 8.770164 4.686024 0.000000 4 O 4.546412 4.266725 6.301644 0.000000 5 N 4.998396 3.466344 6.049074 2.944945 0.000000 6 N 2.562184 5.332386 8.686939 3.058253 4.819676 7 N 5.870470 4.594910 6.344744 2.787847 1.350815 8 N 7.094337 4.641370 5.845279 4.734825 2.188177 9 N 9.345410 12.815738 15.676609 9.420762 11.088823 10 C 3.816039 2.888190 5.669501 1.409044 2.451664 11 C 2.840376 3.106485 6.373024 2.395640 3.814174 12 C 3.593865 2.915784 6.358913 2.408904 1.444730 13 C 4.998084 2.372173 4.137866 2.423515 2.826777 14 C 3.952687 4.112582 6.391472 2.828917 4.996975 15 C 1.749284 4.155689 7.834307 2.983375 4.293322 16 C 5.234478 1.353656 3.594869 3.737733 3.329863 17 C 6.232857 3.618451 3.615815 2.751074 3.590315 18 C 2.536819 6.254441 9.944072 4.298836 5.637151 19 C 6.553958 2.338597 2.347826 4.869082 4.353899 20 C 7.393724 4.115377 2.358401 4.140008 4.558647 21 C 5.883550 3.513167 5.730123 4.167521 1.340834 22 C 1.712618 6.012905 10.143151 5.040703 5.809515 23 C 7.505219 3.595414 1.342636 4.996748 4.854876 24 C 3.975863 7.622808 11.078320 5.079522 6.601661 25 C 7.016911 5.123138 6.190627 3.986870 2.087490 26 C 4.703081 8.725484 12.393798 6.453750 7.751372 27 C 4.966721 8.026084 10.984006 4.781684 6.661437 28 C 6.077429 9.993760 13.481186 7.369584 8.772021 29 C 6.285472 9.386883 12.191237 5.952812 7.821679 30 C 6.759672 10.293553 13.391769 7.157064 8.805717 31 C 8.184270 11.679844 14.638366 8.381176 10.045538 32 H 2.797560 2.362250 6.091834 3.311034 4.052560 33 H 3.242748 3.883172 7.410620 2.565371 2.075258 34 H 3.292196 2.292310 6.380717 3.357084 2.058581 35 H 4.400352 4.960466 6.932799 2.532554 5.180701 36 H 4.822486 3.921096 5.457020 3.124455 5.120381 37 H 3.893398 4.634328 7.088431 3.854438 5.911095 38 H 5.145735 4.566170 6.341146 0.976631 2.465990 39 H 6.426544 4.495173 4.501601 2.331552 3.834343 40 H 6.972091 2.577396 2.611474 5.841756 5.043397 41 H 8.346446 5.199761 2.600923 4.762110 5.370555 42 H 5.779760 3.089625 5.749024 4.832839 2.128672 43 H 2.449534 6.823866 11.105702 6.074040 6.612446 44 H 7.958850 6.123920 6.627233 4.579156 3.128668 45 H 4.435730 8.713079 12.650815 6.959615 8.008244 46 H 4.892906 7.391530 10.046690 3.844905 5.982776 47 H 6.781244 10.861329 14.483855 8.413128 9.690628 48 H 7.109329 9.854674 12.292003 6.109280 8.119251 6 7 8 9 10 6 N 0.000000 7 N 5.116414 0.000000 8 N 6.984029 2.255387 0.000000 9 N 7.602850 10.705853 12.821448 0.000000 10 C 3.190622 2.945204 4.382889 10.306566 0.000000 11 C 2.483552 4.439154 5.825476 10.024958 1.556564 12 C 3.570173 2.419506 3.596733 10.381811 1.549782 13 C 4.631065 3.311401 4.125367 11.732334 1.531777 14 C 3.005340 5.364981 6.865040 10.069418 2.546715 15 C 1.297479 4.891499 6.463652 8.861476 2.529085 16 C 5.500753 4.151334 4.295972 12.857682 2.570217 17 C 5.440478 3.593328 4.419257 12.084296 2.544848 18 C 1.375787 5.981883 7.792322 6.859241 4.381867 19 C 6.831895 5.041399 4.743116 14.145590 3.860762 20 C 6.782833 4.580411 4.854514 13.433754 3.839953 21 C 6.063946 2.199276 1.324018 12.357071 3.507071 22 C 2.314894 6.420821 7.942119 7.768185 4.752875 23 C 7.360570 5.196230 4.986585 14.383582 4.326882 24 C 2.448881 6.707867 8.676348 5.391768 5.483899 25 C 6.430217 1.323550 1.353589 11.829744 4.039287 26 C 3.734633 7.908849 9.797670 4.832220 6.781073 27 C 2.827773 6.492896 8.628733 4.832618 5.528838 28 C 4.870017 8.770195 10.740904 3.509772 7.875774 29 C 4.211879 7.512565 9.682122 3.509990 6.822304 30 C 5.063325 8.595609 10.690649 2.592111 7.896347 31 C 6.457771 9.729933 11.842339 1.163507 9.212507 32 H 3.327925 4.925527 5.933028 10.929880 2.141532 33 H 2.997189 2.717279 4.209213 9.414317 2.165402 34 H 4.020332 3.298786 3.917583 11.044394 2.202764 35 H 2.764029 5.292034 7.051136 9.268245 2.818817 36 H 4.039428 5.459974 6.747382 11.021184 2.763026 37 H 3.252541 6.374580 7.829943 10.138522 3.497047 38 H 3.751694 1.945939 4.034385 9.612775 1.929711 39 H 5.198543 3.498033 4.753706 11.357118 2.708860 40 H 7.576361 5.866056 5.271780 15.004201 4.724332 41 H 7.518584 5.170309 5.458732 13.820479 4.711521 42 H 6.401192 3.227050 2.154067 12.969276 3.907847 43 H 3.358744 7.255697 8.681535 7.738353 5.766006 44 H 7.142027 2.102564 2.149592 12.017146 4.873378 45 H 4.093713 8.330635 10.071029 5.636207 7.081814 46 H 2.451910 5.724550 7.913577 5.653691 4.736393 47 H 5.836860 9.731883 11.644240 3.490804 8.861379 48 H 4.845712 7.640493 9.859449 3.491150 7.146713 11 12 13 14 15 11 C 0.000000 12 C 2.547068 0.000000 13 C 2.520620 2.520449 0.000000 14 C 1.529709 3.905515 3.061297 0.000000 15 C 1.502776 2.891385 3.854613 2.489301 0.000000 16 C 3.163358 3.070125 1.395359 3.829237 4.486597 17 C 3.560169 3.635875 1.395881 3.610512 4.890132 18 C 3.665093 4.402259 5.860723 4.277704 2.217201 19 C 4.445808 4.370859 2.449835 4.852892 5.828855 20 C 4.740005 4.792661 2.440234 4.674411 6.151397 21 C 4.803392 2.523904 3.401666 5.991381 5.400261 22 C 3.912923 4.502696 6.154001 4.781114 2.437255 23 C 5.074038 5.063090 2.795241 5.183860 6.521675 24 C 4.924326 5.525262 6.981918 5.317991 3.577938 25 C 5.570154 3.465559 4.006155 6.469613 6.135780 26 C 6.153825 6.678312 8.287728 6.582860 4.722096 27 C 5.200119 5.759603 6.970119 5.365738 4.115427 28 C 7.343973 7.804635 9.381874 7.655486 5.970182 29 C 6.561705 7.031562 8.235455 6.632403 5.500954 30 C 7.521939 7.961362 9.361815 7.679731 6.298334 31 C 8.895120 9.283938 10.655541 8.982858 7.708570 32 H 1.094815 2.806992 2.638069 2.154946 2.114160 33 H 2.845155 1.092482 3.455547 4.187420 2.617623 34 H 2.745125 1.088800 2.861434 4.219292 3.075407 35 H 2.163787 4.186894 3.522915 1.090987 2.739409 36 H 2.169382 4.235550 2.687246 1.093196 3.442140 37 H 2.165134 4.704649 4.008171 1.093090 2.733464 38 H 3.225246 2.418018 2.703415 3.785469 3.728879 39 H 3.744755 3.881856 2.131040 3.612735 4.906712 40 H 5.162145 5.049916 3.426957 5.638185 6.479274 41 H 5.623025 5.705322 3.426524 5.378753 7.006466 42 H 4.968745 2.862451 3.710891 6.238030 5.567070 43 H 4.949706 5.363121 7.152793 5.830716 3.498244 44 H 6.419520 4.448304 4.798245 7.183166 6.978523 45 H 6.339607 6.865942 8.569700 6.883035 4.849191 46 H 4.546130 5.144251 6.109898 4.615930 3.708380 47 H 8.285433 8.716921 10.374162 8.627448 6.868294 48 H 7.026936 7.458774 8.474949 6.967915 6.135035 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619835 6.751357 0.000000 19 C 1.385809 2.786106 7.982943 0.000000 20 C 2.761951 1.391988 8.096309 2.428467 0.000000 21 C 3.438167 4.091358 6.838617 4.145998 4.710868 22 C 6.647808 7.242818 1.373360 8.010546 8.523335 23 C 2.370401 2.387672 8.613409 1.388714 1.387846 24 C 7.880089 7.709291 1.467750 9.231638 9.085140 25 C 4.601341 4.081857 7.278745 5.196794 4.729765 26 C 9.105941 9.076195 2.508231 10.472741 10.449040 27 C 8.052204 7.459982 2.478454 9.349465 8.834832 28 C 10.292097 10.056607 3.777494 11.648697 11.439543 29 C 9.368390 8.618606 3.758438 10.645411 9.979156 30 C 10.413011 9.855469 4.267171 11.730540 11.230195 31 C 11.752550 11.064293 5.695748 13.053166 12.426118 32 H 2.755110 3.855737 4.315419 3.988770 4.828905 33 H 4.123288 4.468839 3.610821 5.446873 5.718833 34 H 2.909494 4.161982 4.710902 4.189723 5.156942 35 H 4.552323 3.809476 4.074757 5.574094 4.968785 36 H 3.364331 2.985237 5.339780 4.150949 3.836332 37 H 4.554225 4.615822 4.323940 5.523082 5.571910 38 H 3.982403 2.867089 4.857860 5.029798 4.179476 39 H 3.355029 1.084350 6.523958 3.870402 2.149298 40 H 2.154308 3.869912 8.650901 1.083854 3.414734 41 H 3.846462 2.167060 8.857133 3.404415 1.084604 42 H 3.346077 4.591637 7.107745 3.979126 5.090605 43 H 7.566519 8.278681 2.219612 8.920991 9.547911 44 H 5.482127 4.606856 7.994537 5.956912 5.141106 45 H 9.245335 9.484011 2.740932 10.617529 10.833434 46 H 7.273083 6.486965 2.665759 8.524202 7.850020 47 H 11.233624 11.093894 4.655401 12.600024 12.476184 48 H 9.695538 8.687897 4.628098 10.914032 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852701 0.000000 23 C 4.711887 8.834449 0.000000 24 C 7.857886 2.536433 9.744886 0.000000 25 C 2.089669 7.649419 5.229570 7.998803 0.000000 26 C 8.954517 3.030227 11.058677 1.403574 9.168575 27 C 7.979724 3.768084 9.669154 1.403586 7.765757 28 C 10.001012 4.411827 12.147703 2.425105 10.003161 29 C 9.135225 4.951212 10.891635 2.425922 8.729752 30 C 10.085336 5.212705 12.075193 2.799658 9.806271 31 C 11.320415 6.617607 13.334537 4.228262 10.891779 32 H 4.797434 4.233916 4.856188 5.688927 5.924348 33 H 3.247613 3.774733 6.101613 4.628371 3.889823 34 H 2.645930 4.495229 5.140687 5.978515 4.132535 35 H 6.304388 4.871081 5.720417 4.863602 6.451926 36 H 5.961872 5.803229 4.323623 6.375086 6.415193 37 H 6.875993 4.697997 5.949094 5.370892 7.496787 38 H 3.671577 5.579686 5.076557 5.535308 3.129977 39 H 4.555913 7.206197 3.375134 7.309509 4.105570 40 H 4.635743 8.529847 2.164046 9.964677 5.930761 41 H 5.521467 9.389671 2.146654 9.745902 5.205971 42 H 1.080770 6.920696 4.803181 8.245105 3.149570 43 H 7.583062 1.081193 9.807262 2.945889 8.443069 44 H 3.134988 8.478683 5.778047 8.577826 1.081206 45 H 9.134307 2.739034 11.322258 2.164496 9.572895 46 H 7.321147 4.028628 8.747725 2.148060 6.997889 47 H 10.884262 5.077075 13.148075 3.409861 10.945871 48 H 9.436986 5.892746 11.026521 3.411013 8.802459 26 27 28 29 30 26 C 0.000000 27 C 2.417948 0.000000 28 C 1.385735 2.792180 0.000000 29 C 2.792996 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810464 6.134055 8.076501 7.512415 8.386174 33 H 5.729688 4.906680 6.822960 6.145729 7.004405 34 H 7.021945 6.424106 8.241394 7.736809 8.559383 35 H 6.186995 4.660441 7.124843 5.841031 6.979158 36 H 7.660835 6.340016 8.715114 7.573981 8.679962 37 H 6.510599 5.574535 7.607218 6.818819 7.744377 38 H 6.873967 5.161426 7.720603 6.237142 7.446321 39 H 8.703665 6.880743 9.574886 7.945431 9.240763 40 H 11.149278 10.189548 12.374630 11.513530 12.544614 41 H 11.132871 9.363538 12.047637 10.425988 11.729003 42 H 9.277056 8.527468 10.405548 9.740967 10.619036 43 H 2.927946 4.311001 4.259805 5.312145 5.292809 44 H 9.750264 8.194405 10.476548 9.039854 10.153650 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396403 1.084726 3.876809 2.149306 3.399099 47 H 2.149406 3.877384 1.085233 3.412910 2.159830 48 H 3.878314 2.150608 3.413000 1.085340 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319099 3.301869 0.000000 34 H 9.922221 2.578395 1.778530 0.000000 35 H 8.218481 3.061680 4.287965 4.726962 0.000000 36 H 9.954887 2.501475 4.742701 4.520647 1.775697 37 H 9.050341 2.484127 4.905691 4.855738 1.774316 38 H 8.611312 4.033207 2.565762 3.473827 3.486037 39 H 10.380501 4.308750 4.507655 4.621857 3.489788 40 H 13.894227 4.521063 6.126064 4.663042 6.454502 41 H 12.859150 5.806972 6.570261 6.160506 5.525900 42 H 11.901976 4.726185 3.641567 2.544433 6.711325 43 H 6.626885 5.172551 4.590405 5.260757 5.933784 44 H 11.144785 6.857489 4.779713 5.184144 7.047419 45 H 4.583158 6.842910 5.942481 7.045512 6.646659 46 H 4.597876 5.562346 4.407685 5.911468 3.817330 47 H 2.673531 8.957457 7.718400 9.087674 8.140891 48 H 2.673378 8.041155 6.631829 8.262714 6.066193 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982525 4.821384 0.000000 39 H 3.131065 4.670169 2.395802 0.000000 40 H 4.963744 6.182567 6.006873 4.954178 0.000000 41 H 4.503587 6.272925 4.732643 2.501318 4.303077 42 H 6.195817 7.015686 4.497003 5.225867 4.232067 43 H 6.849293 5.675177 6.556693 8.260957 9.374977 44 H 7.091298 8.242628 3.648791 4.462456 6.722097 45 H 7.969802 6.712223 7.409288 9.222966 11.206593 46 H 5.513281 4.975245 4.239775 5.852973 9.414971 47 H 9.700041 8.515765 8.756411 10.637380 13.289657 48 H 7.821507 7.238597 6.321487 7.909399 11.838689 41 42 43 44 45 41 H 0.000000 42 H 5.990871 0.000000 43 H 10.432568 7.585254 0.000000 44 H 5.411271 4.166685 9.274862 0.000000 45 H 11.589532 9.336295 2.281891 10.236941 0.000000 46 H 8.334120 7.931579 4.777177 7.398037 4.298750 47 H 13.104863 11.244204 4.716770 11.428407 2.459645 48 H 10.351449 10.131910 6.331943 8.992152 4.963453 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0628218 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058404049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515756214 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3454 1389. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001415 -0.000001748 -0.000001114 2 9 0.000001022 -0.000001156 0.000001124 3 9 -0.000000540 0.000000947 0.000002570 4 8 -0.000000562 0.000000996 0.000000844 5 7 0.000000314 -0.000000184 0.000001739 6 7 -0.000000193 -0.000000574 -0.000001184 7 7 -0.000000159 0.000000280 0.000002540 8 7 -0.000000221 -0.000000672 0.000003848 9 7 -0.000000652 0.000001099 -0.000003271 10 6 -0.000000186 0.000000410 0.000000318 11 6 0.000000403 -0.000000666 -0.000000533 12 6 0.000000246 -0.000000949 0.000001021 13 6 0.000000026 0.000000240 0.000001608 14 6 -0.000000410 0.000000874 -0.000001075 15 6 0.000000303 -0.000000303 -0.000001776 16 6 0.000000434 -0.000000228 0.000001106 17 6 -0.000000891 0.000001169 0.000001205 18 6 0.000001140 -0.000000359 -0.000001550 19 6 -0.000000328 -0.000000145 0.000001451 20 6 -0.000000875 0.000001326 0.000001889 21 6 0.000000413 -0.000000515 0.000003415 22 6 0.000001024 -0.000001472 -0.000002122 23 6 -0.000000585 0.000000539 0.000002344 24 6 -0.000000064 -0.000000414 -0.000002242 25 6 0.000000693 -0.000000149 0.000003619 26 6 0.000000176 -0.000000751 -0.000002760 27 6 -0.000000336 0.000000296 -0.000001252 28 6 0.000000533 -0.000000254 -0.000003292 29 6 -0.000000665 0.000000996 -0.000002287 30 6 -0.000000299 0.000000274 -0.000002413 31 6 -0.000000517 0.000000995 -0.000003108 32 1 0.000000378 -0.000000756 -0.000000544 33 1 0.000000552 -0.000000858 0.000000746 34 1 0.000000974 -0.000001196 0.000001210 35 1 -0.000000762 0.000000990 -0.000001282 36 1 -0.000000637 0.000000793 -0.000000936 37 1 -0.000000193 0.000000275 -0.000002064 38 1 -0.000000569 0.000000681 0.000001217 39 1 -0.000001193 0.000001607 0.000001212 40 1 0.000000481 -0.000000624 0.000001908 41 1 -0.000001344 0.000001966 0.000002295 42 1 0.000000954 -0.000001667 0.000003208 43 1 0.000001397 -0.000002118 -0.000002119 44 1 -0.000000614 0.000000692 0.000004183 45 1 0.000001077 -0.000001397 -0.000002961 46 1 -0.000000663 0.000000907 -0.000001406 47 1 0.000000531 -0.000000745 -0.000003498 48 1 -0.000001027 0.000001547 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000129 Search for a local minimum. Step number 264 out of a maximum of 270 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 264 DE= 2.73D-11 DEPred=-4.24D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.55013127D-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: 0.45555 0.54445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004210 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 -0.00000 0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 -0.00000 -0.00000 -0.00000 1.84557 R7 2.55267 -0.00000 -0.00000 0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 -0.00000 -0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 -0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 -0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83984 -0.00000 -0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 -0.00000 0.00000 2.05753 R24 2.63685 -0.00000 -0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 -0.00000 0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 -0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 -0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 -0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R47 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85987 A3 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 -0.00000 0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 -0.00000 0.00000 -0.00000 1.79059 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A11 1.93600 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 -0.00000 -0.00000 -0.00000 1.90947 A14 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A15 1.94097 -0.00000 -0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 0.00000 -0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 -0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A21 1.91749 -0.00000 -0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 -0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 -0.00000 0.00000 1.88257 A24 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 -0.00000 0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 -0.00000 0.00000 2.10611 A29 2.03460 -0.00000 -0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 -0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.380147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634609 2.626968 2 9 0 -3.562399 -1.014993 1.752423 3 9 0 -6.953965 -0.905609 -1.479317 4 8 0 -0.769887 0.274419 -1.204640 5 7 0 -2.137343 1.986085 0.763342 6 7 0 1.555956 -1.068999 0.257763 7 7 0 -1.854318 2.696417 -0.350222 8 7 0 -3.725091 3.486004 0.631375 9 7 0 8.612473 0.930576 -1.744885 10 6 0 -1.497532 -0.216578 -0.102433 11 6 0 -0.873334 -1.583191 0.304557 12 6 0 -1.380406 0.793584 1.067043 13 6 0 -2.971691 -0.418612 -0.466269 14 6 0 -0.802352 -2.536708 -0.889501 15 6 0 0.488937 -1.406939 0.914055 16 6 0 -3.934270 -0.801755 0.468434 17 6 0 -3.417886 -0.209608 -1.772298 18 6 0 2.655411 -0.964869 1.078217 19 6 0 -5.274557 -0.972011 0.160033 20 6 0 -4.752577 -0.369367 -2.133831 21 6 0 -3.259340 2.458866 1.324979 22 6 0 2.411235 -1.234811 2.402462 23 6 0 -5.660630 -0.748165 -1.155021 24 6 0 3.942453 -0.572230 0.492003 25 6 0 -2.835241 3.584359 -0.383858 26 6 0 5.139125 -0.645844 1.221781 27 6 0 3.981908 -0.108051 -0.832019 28 6 0 6.341862 -0.258891 0.652612 29 6 0 5.179296 0.280064 -1.412968 30 6 0 6.366929 0.207643 -0.670667 31 6 0 7.604543 0.605917 -1.262782 32 1 0 -1.531696 -2.009325 1.068487 33 1 0 -0.329677 1.063314 1.196394 34 1 0 -1.763209 0.383646 2.000262 35 1 0 -0.133373 -2.135621 -1.652290 36 1 0 -1.793942 -2.674865 -1.328522 37 1 0 -0.424954 -3.511919 -0.571097 38 1 0 -0.984559 1.224246 -1.279154 39 1 0 -2.686339 0.080431 -2.518309 40 1 0 -5.988809 -1.266208 0.920316 41 1 0 -5.089217 -0.205172 -3.151711 42 1 0 -3.685187 2.035969 2.223799 43 1 0 3.094480 -1.210519 3.240057 44 1 0 -2.900067 4.327747 -1.166276 45 1 0 5.136997 -1.019462 2.240743 46 1 0 3.056239 -0.054330 -1.394943 47 1 0 7.263712 -0.320152 1.221970 48 1 0 5.202749 0.640944 -2.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770168 4.686025 0.000000 4 O 4.546388 4.266723 6.301646 0.000000 5 N 4.998372 3.466343 6.049071 2.944943 0.000000 6 N 2.562184 5.332399 8.686938 3.058257 4.819710 7 N 5.870439 4.594912 6.344749 2.787847 1.350815 8 N 7.094317 4.641356 5.845246 4.734814 2.188177 9 N 9.345412 12.815768 15.676610 9.420779 11.088906 10 C 3.816024 2.888188 5.669500 1.409044 2.451662 11 C 2.840376 3.106483 6.373021 2.395640 3.814175 12 C 3.593842 2.915783 6.358913 2.408902 1.444730 13 C 4.998079 2.372172 4.137866 2.423515 2.826774 14 C 3.952701 4.112571 6.391456 2.828922 4.996973 15 C 1.749285 4.155696 7.834307 2.983366 4.293329 16 C 5.234479 1.353656 3.594869 3.737733 3.329860 17 C 6.232850 3.618451 3.615814 2.751075 3.590311 18 C 2.536819 6.254457 9.944074 4.298830 5.637177 19 C 6.553963 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558642 21 C 5.883533 3.513153 5.730097 4.167512 1.340834 22 C 1.712618 6.012917 10.143153 5.040684 5.809513 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622828 11.078320 5.079524 6.601706 25 C 7.016883 5.123133 6.190616 3.986863 2.087489 26 C 4.703081 8.725501 12.393798 6.453745 7.751400 27 C 4.966722 8.026110 10.984007 4.781703 6.661517 28 C 6.077430 9.993781 13.481186 7.369584 8.772063 29 C 6.285473 9.386911 12.191237 5.952832 7.821767 30 C 6.759673 10.293579 13.391769 7.157076 8.805787 31 C 8.184272 11.679872 14.638366 8.381190 10.045615 32 H 2.797565 2.362249 6.091839 3.311034 4.052558 33 H 3.242717 3.883171 7.410619 2.565366 2.075257 34 H 3.292179 2.292313 6.380720 3.357084 2.058581 35 H 4.400366 4.960454 6.932772 2.532555 5.180698 36 H 4.822497 3.921076 5.456999 3.124469 5.120378 37 H 3.893422 4.634323 7.088420 3.854440 5.911095 38 H 5.145707 4.566170 6.341148 0.976631 2.465989 39 H 6.426535 4.495174 4.501601 2.331555 3.834338 40 H 6.972099 2.577397 2.611474 5.841756 5.043396 41 H 8.346442 5.199761 2.600923 4.762112 5.370550 42 H 5.779749 3.089602 5.748987 4.832828 2.128672 43 H 2.449533 6.823878 11.105706 6.074018 6.612439 44 H 7.958820 6.123917 6.627224 4.579150 3.128667 45 H 4.435731 8.713092 12.650817 6.959603 8.008248 46 H 4.892907 7.391560 10.046690 3.844936 5.982874 47 H 6.781244 10.861347 14.483855 8.413124 9.690660 48 H 7.109330 9.854705 12.292002 6.109310 8.119357 6 7 8 9 10 6 N 0.000000 7 N 5.116441 0.000000 8 N 6.984060 2.255388 0.000000 9 N 7.602850 10.705932 12.821556 0.000000 10 C 3.190635 2.945205 4.382876 10.306591 0.000000 11 C 2.483552 4.439156 5.825467 10.024957 1.556565 12 C 3.570206 2.419505 3.596732 10.381875 1.549781 13 C 4.631071 3.311404 4.125343 11.732349 1.531776 14 C 3.005329 5.364983 6.865022 10.069393 2.546714 15 C 1.297479 4.891500 6.463655 8.861476 2.529085 16 C 5.500762 4.151338 4.295950 12.857702 2.570216 17 C 5.440478 3.593330 4.419227 12.084299 2.544848 18 C 1.375787 5.981898 7.792352 6.859242 4.381873 19 C 6.831900 5.041404 4.743090 14.145605 3.860762 20 C 6.782831 4.580414 4.854480 13.433752 3.839953 21 C 6.063980 2.199277 1.324018 12.357171 3.507061 22 C 2.314894 6.420807 7.942125 7.768188 4.752869 23 C 7.360571 5.196235 4.986553 14.383587 4.326882 24 C 2.448881 6.707902 8.676401 5.391769 5.483912 25 C 6.430243 1.323550 1.353589 11.829840 4.039280 26 C 3.734634 7.908865 9.797708 4.832220 6.781079 27 C 2.827770 6.492973 8.628823 4.832619 5.528864 28 C 4.870018 8.770227 10.740961 3.509772 7.875785 29 C 4.211877 7.512650 9.682226 3.509991 6.822330 30 C 5.063325 8.595672 10.690736 2.592111 7.896367 31 C 6.457771 9.730006 11.842439 1.163507 9.212529 32 H 3.327925 4.925528 5.933017 10.929878 2.141533 33 H 2.997232 2.717273 4.209217 9.414392 2.165401 34 H 4.020365 3.298785 3.917583 11.044457 2.202766 35 H 2.764022 5.292034 7.051116 9.268223 2.818814 36 H 4.039421 5.459980 6.747357 11.021163 2.763028 37 H 3.252518 6.374582 7.829927 10.138472 3.497047 38 H 3.751706 1.945940 4.034375 9.612813 1.929712 39 H 5.198542 3.498034 4.753676 11.357116 2.708862 40 H 7.576367 5.866061 5.271757 15.004219 4.724331 41 H 7.518579 5.170312 5.458695 13.820470 4.711520 42 H 6.401227 3.227051 2.154068 12.969379 3.907833 43 H 3.358744 7.255677 8.681538 7.738358 5.765998 44 H 7.142051 2.102564 2.149592 12.017243 4.873372 45 H 4.093717 8.330627 10.071043 5.636205 7.081813 46 H 2.451905 5.724650 7.913683 5.653692 4.736427 47 H 5.836861 9.731903 11.644287 3.490803 8.861387 48 H 4.845709 7.640603 9.859576 3.491151 7.146746 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061288 0.000000 15 C 1.502776 2.891393 3.854613 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829224 4.486601 17 C 3.560169 3.635874 1.395881 3.610504 4.890129 18 C 3.665094 4.402284 5.860727 4.277700 2.217202 19 C 4.445806 4.370859 2.449836 4.852877 5.828858 20 C 4.740004 4.792660 2.440234 4.674399 6.151394 21 C 4.803385 2.523904 3.401645 5.991366 5.400268 22 C 3.912923 4.502696 6.153999 4.781119 2.437255 23 C 5.074036 5.063090 2.795241 5.183845 6.521674 24 C 4.924325 5.525301 6.981925 5.317979 3.577938 25 C 5.570149 3.465557 4.006143 6.469604 6.135780 26 C 6.153826 6.678336 8.287731 6.582859 4.722098 27 C 5.200116 5.759669 6.970133 5.365708 4.115425 28 C 7.343974 7.804670 9.381880 7.655479 5.970183 29 C 6.561702 7.031632 8.235471 6.632370 5.500953 30 C 7.521939 7.961417 9.361827 7.679710 6.298334 31 C 8.895119 9.283998 10.655554 8.982835 7.708570 32 H 1.094815 2.806990 2.638074 2.154946 2.114161 33 H 2.845158 1.092482 3.455545 4.187426 2.617632 34 H 2.745130 1.088800 2.861437 4.219294 3.075419 35 H 2.163787 4.186897 3.522899 1.090987 2.739412 36 H 2.169382 4.235550 2.687238 1.093196 3.442140 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728873 39 H 3.744757 3.881856 2.131041 3.612733 4.906708 40 H 5.162143 5.049916 3.426957 5.638168 6.479278 41 H 5.623024 5.705321 3.426524 5.378742 7.006462 42 H 4.968735 2.862450 3.710864 6.238008 5.567078 43 H 4.949706 5.363116 7.152790 5.830722 3.498245 44 H 6.419516 4.448302 4.798236 7.183158 6.978521 45 H 6.339612 6.865948 8.569700 6.883047 4.849196 46 H 4.546126 5.144332 6.109917 4.615885 3.708377 47 H 8.285435 8.716948 10.374166 8.627446 6.868296 48 H 7.026932 7.458856 8.474969 6.967873 6.135032 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619844 6.751355 0.000000 19 C 1.385810 2.786106 7.982951 0.000000 20 C 2.761951 1.391988 8.096306 2.428467 0.000000 21 C 3.438146 4.091334 6.838651 4.145975 4.710841 22 C 6.647814 7.242811 1.373360 8.010553 8.523330 23 C 2.370400 2.387672 8.613411 1.388713 1.387846 24 C 7.880102 7.709289 1.467750 9.231647 9.085137 25 C 4.601333 4.081841 7.278764 5.196786 4.729749 26 C 9.105950 9.076191 2.508231 10.472749 10.449036 27 C 8.052221 7.459985 2.478453 9.349477 8.834830 28 C 10.292109 10.056604 3.777494 11.648706 11.439539 29 C 9.368409 8.618610 3.758438 10.645425 9.979154 30 C 10.413027 9.855470 4.267171 11.730552 11.230192 31 C 11.752568 11.064295 5.695749 13.053179 12.426115 32 H 2.755113 3.855743 4.315420 3.988774 4.828911 33 H 4.123287 4.468836 3.610851 5.446873 5.718830 34 H 2.909497 4.161984 4.710931 4.189727 5.156944 35 H 4.552305 3.809455 4.074757 5.574072 4.968761 36 H 3.364311 2.985234 5.339777 4.150926 3.836322 37 H 4.554219 4.615819 4.323927 5.523073 5.571902 38 H 3.982404 2.867090 4.857860 5.029799 4.179478 39 H 3.355029 1.084350 6.523952 3.870403 2.149298 40 H 2.154308 3.869912 8.650912 1.083854 3.414734 41 H 3.846461 2.167060 8.857127 3.404414 1.084604 42 H 3.346046 4.591607 7.107783 3.979091 5.090570 43 H 7.566525 8.278673 2.219612 8.920998 9.547906 44 H 5.482121 4.606842 7.994553 5.956906 5.141093 45 H 9.245342 9.484007 2.740933 10.617536 10.833430 46 H 7.273103 6.486972 2.665758 8.524216 7.850020 47 H 11.233635 11.093890 4.655401 12.600032 12.476179 48 H 9.695560 8.687903 4.628098 10.914047 10.011030 21 22 23 24 25 21 C 0.000000 22 C 6.852711 0.000000 23 C 4.711862 8.834450 0.000000 24 C 7.857940 2.536434 9.744888 0.000000 25 C 2.089669 7.649411 5.229558 7.998844 0.000000 26 C 8.954557 3.030227 11.058678 1.403573 9.168599 27 C 7.979810 3.768085 9.669157 1.403586 7.765839 28 C 10.001068 4.411828 12.147705 2.425106 10.003203 29 C 9.135323 4.951214 10.891638 2.425923 8.729848 30 C 10.085419 5.212707 12.075196 2.799659 9.806346 31 C 11.320508 6.617609 13.334541 4.228263 10.891865 32 H 4.797424 4.233919 4.856193 5.688926 5.924343 33 H 3.247618 3.774729 6.101612 4.628420 3.889822 34 H 2.645932 4.495237 5.140690 5.978556 4.132535 35 H 6.304373 4.871089 5.720391 4.863594 6.451913 36 H 5.961849 5.803233 4.323603 6.375077 6.415183 37 H 6.875981 4.698004 5.949084 5.370866 7.496779 38 H 3.671570 5.579667 5.076559 5.535321 3.129970 39 H 4.555891 7.206186 3.375134 7.309503 4.105553 40 H 4.635722 8.529858 2.164046 9.964689 5.930755 41 H 5.521440 9.389663 2.146654 9.745894 5.205954 42 H 1.080770 6.920715 4.803145 8.245163 3.149570 43 H 7.583069 1.081193 9.807264 2.945890 8.443056 44 H 3.134987 8.478672 5.778038 8.577864 1.081206 45 H 9.134324 2.739034 11.322260 2.164496 9.572893 46 H 7.321248 4.028629 8.747730 2.148060 6.997992 47 H 10.884309 5.077075 13.148076 3.409861 10.945901 48 H 9.437102 5.892748 11.026525 3.411013 8.802581 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512412 8.386173 33 H 5.729718 4.906762 6.823002 6.145814 7.004472 34 H 7.021973 6.424169 8.241431 7.736876 8.559439 35 H 6.186999 4.660410 7.124841 5.840998 6.979141 36 H 7.660835 6.339991 8.715109 7.573954 8.679945 37 H 6.510590 5.574480 7.607197 6.818761 7.744336 38 H 6.873967 5.161467 7.720613 6.237187 7.446350 39 H 8.703657 6.880743 9.574879 7.945430 9.240760 40 H 11.149289 10.189563 12.374643 11.513546 12.544629 41 H 11.132862 9.363531 12.047627 10.425979 11.728993 42 H 9.277104 8.527555 10.405610 9.741065 10.619122 43 H 2.927946 4.311005 4.259807 5.312150 5.292814 44 H 9.750284 8.194487 10.476586 9.039951 10.153724 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319171 3.301867 0.000000 34 H 9.922281 2.578394 1.778530 0.000000 35 H 8.218461 3.061681 4.287974 4.726966 0.000000 36 H 9.954867 2.501473 4.742705 4.520645 1.775697 37 H 9.050294 2.484130 4.905697 4.855743 1.774315 38 H 8.611346 4.033207 2.565756 3.473827 3.486037 39 H 10.380499 4.308758 4.507653 4.621860 3.489773 40 H 13.894243 4.521065 6.126064 4.663045 6.454480 41 H 12.859140 5.806978 6.570258 6.160508 5.525874 42 H 11.902072 4.726169 3.641575 2.544433 6.711305 43 H 6.626890 5.172553 4.590395 5.260760 5.933794 44 H 11.144872 6.857484 4.779711 5.184143 7.047406 45 H 4.583158 6.842915 5.942487 7.045523 6.646678 46 H 4.597876 5.562341 4.407787 5.911541 3.817280 47 H 2.673531 8.957459 7.718432 9.087705 8.140895 48 H 2.673378 8.041150 6.631929 8.262791 6.066149 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982537 4.821386 0.000000 39 H 3.131074 4.670169 2.395803 0.000000 40 H 4.963717 6.182557 6.006875 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195784 7.015670 4.496995 5.225841 4.232034 43 H 6.849298 5.675187 6.556669 8.260944 9.374989 44 H 7.091291 8.242620 3.648785 4.462439 6.722092 45 H 7.969814 6.712234 7.409275 9.222957 11.206604 46 H 5.513245 4.975173 4.239837 5.852976 9.414986 47 H 9.700040 8.515753 8.756413 10.637372 13.289670 48 H 7.821471 7.238524 6.321548 7.909401 11.838706 41 42 43 44 45 41 H 0.000000 42 H 5.990836 0.000000 43 H 10.432560 7.585272 0.000000 44 H 5.411255 4.166685 9.274845 0.000000 45 H 11.589525 9.336321 2.281887 10.236934 0.000000 46 H 8.334113 7.931675 4.777181 7.398140 4.298749 47 H 13.104853 11.244259 4.716771 11.428433 2.459644 48 H 10.351440 10.132023 6.331948 8.992278 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628214 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055681302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2513032580 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3398 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 83. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001252 -0.000001687 -0.000001360 2 9 0.000000826 -0.000001157 0.000001008 3 9 -0.000000635 0.000000898 0.000002590 4 8 -0.000000549 0.000000782 0.000000579 5 7 0.000000412 -0.000000519 0.000002197 6 7 0.000000150 -0.000000147 -0.000001388 7 7 -0.000000213 0.000000176 0.000002591 8 7 0.000000240 -0.000000406 0.000003920 9 7 -0.000000792 0.000001157 -0.000003249 10 6 -0.000000041 0.000000063 0.000000545 11 6 0.000000141 -0.000000217 -0.000000594 12 6 0.000000457 -0.000000715 0.000001144 13 6 -0.000000178 0.000000277 0.000001094 14 6 -0.000000376 0.000000557 -0.000001236 15 6 0.000000389 -0.000000617 -0.000001101 16 6 0.000000258 -0.000000332 0.000001274 17 6 -0.000000794 0.000001098 0.000001433 18 6 0.000000522 -0.000000700 -0.000001720 19 6 0.000000055 -0.000000149 0.000001788 20 6 -0.000000920 0.000001328 0.000001939 21 6 0.000000584 -0.000000854 0.000003091 22 6 0.000001103 -0.000001539 -0.000001868 23 6 -0.000000547 0.000000696 0.000002060 24 6 0.000000244 -0.000000318 -0.000002095 25 6 -0.000000122 0.000000181 0.000003623 26 6 0.000000536 -0.000000774 -0.000002722 27 6 -0.000000384 0.000000526 -0.000001789 28 6 0.000000301 -0.000000416 -0.000002959 29 6 -0.000000655 0.000000937 -0.000002175 30 6 -0.000000312 0.000000433 -0.000002667 31 6 -0.000000479 0.000000859 -0.000003058 32 1 0.000000495 -0.000000710 -0.000000564 33 1 0.000000547 -0.000000786 0.000000853 34 1 0.000000912 -0.000001307 0.000001087 35 1 -0.000000723 0.000001040 -0.000001282 36 1 -0.000000574 0.000000827 -0.000000878 37 1 -0.000000226 0.000000344 -0.000002029 38 1 -0.000000570 0.000000784 0.000001252 39 1 -0.000001137 0.000001579 0.000001296 40 1 0.000000425 -0.000000636 0.000001921 41 1 -0.000001407 0.000001973 0.000002200 42 1 0.000000993 -0.000001478 0.000003024 43 1 0.000001449 -0.000002076 -0.000002166 44 1 -0.000000544 0.000000715 0.000004112 45 1 0.000001031 -0.000001421 -0.000002955 46 1 -0.000000629 0.000000901 -0.000001392 47 1 0.000000564 -0.000000756 -0.000003465 48 1 -0.000001082 0.000001585 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004112 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 265 out of a maximum of 270 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 265 DE= -1.59D-11 DEPred=-4.38D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.19688394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 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 3.30567 0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 -0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 -0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 -0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84557 -0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 -0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 -0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 0.00000 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0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.451633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761137 -1.634633 2.626965 2 9 0 -3.562395 -1.014981 1.752429 3 9 0 -6.953973 -0.905598 -1.479298 4 8 0 -0.769888 0.274401 -1.204653 5 7 0 -2.137326 1.986084 0.763327 6 7 0 1.555952 -1.069003 0.257762 7 7 0 -1.854305 2.696407 -0.350244 8 7 0 -3.725062 3.486017 0.631365 9 7 0 8.612460 0.930618 -1.744868 10 6 0 -1.497531 -0.216587 -0.102440 11 6 0 -0.873337 -1.583200 0.304556 12 6 0 -1.380395 0.793581 1.067031 13 6 0 -2.971693 -0.418616 -0.466269 14 6 0 -0.802358 -2.536722 -0.889499 15 6 0 0.488934 -1.406951 0.914053 16 6 0 -3.934269 -0.801749 0.468440 17 6 0 -3.417891 -0.209618 -1.772298 18 6 0 2.655407 -0.964879 1.078217 19 6 0 -5.274559 -0.971999 0.160045 20 6 0 -4.752585 -0.369372 -2.133824 21 6 0 -3.259315 2.458879 1.324971 22 6 0 2.411233 -1.234831 2.402460 23 6 0 -5.660636 -0.748160 -1.155009 24 6 0 3.942448 -0.572231 0.492006 25 6 0 -2.835221 3.584358 -0.383876 26 6 0 5.139122 -0.645859 1.221778 27 6 0 3.981898 -0.108026 -0.832008 28 6 0 6.341857 -0.258896 0.652613 29 6 0 5.179285 0.280099 -1.412953 30 6 0 6.366920 0.207664 -0.670658 31 6 0 7.604533 0.605949 -1.262769 32 1 0 -1.531701 -2.009329 1.068487 33 1 0 -0.329664 1.063306 1.196376 34 1 0 -1.763197 0.383648 2.000252 35 1 0 -0.133376 -2.135642 -1.652288 36 1 0 -1.793948 -2.674876 -1.328521 37 1 0 -0.424966 -3.511934 -0.571090 38 1 0 -0.984557 1.224228 -1.279171 39 1 0 -2.686346 0.080413 -2.518313 40 1 0 -5.988809 -1.266188 0.920333 41 1 0 -5.089228 -0.205182 -3.151704 42 1 0 -3.685158 2.035991 2.223797 43 1 0 3.094478 -1.210543 3.240054 44 1 0 -2.900046 4.327743 -1.166297 45 1 0 5.136997 -1.019498 2.240733 46 1 0 3.056228 -0.054295 -1.394928 47 1 0 7.263709 -0.320168 1.221967 48 1 0 5.202735 0.640998 -2.436263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454404 0.000000 3 F 8.770166 4.686025 0.000000 4 O 4.546399 4.266723 6.301645 0.000000 5 N 4.998382 3.466343 6.049073 2.944943 0.000000 6 N 2.562184 5.332393 8.686938 3.058255 4.819694 7 N 5.870453 4.594910 6.344748 2.787847 1.350815 8 N 7.094326 4.641360 5.845259 4.734817 2.188177 9 N 9.345411 12.815753 15.676609 9.420771 11.088867 10 C 3.816030 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106484 6.373022 2.395640 3.814174 12 C 3.593852 2.915783 6.358913 2.408903 1.444730 13 C 4.998081 2.372172 4.137866 2.423515 2.826775 14 C 3.952695 4.112576 6.391462 2.828920 4.996974 15 C 1.749285 4.155693 7.834306 2.983369 4.293326 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232853 3.618451 3.615814 2.751075 3.590313 18 C 2.536819 6.254449 9.944073 4.298832 5.637165 19 C 6.553961 2.338598 2.347826 4.869083 4.353898 20 C 7.393722 4.115377 2.358401 4.140009 4.558644 21 C 5.883541 3.513158 5.730108 4.167515 1.340834 22 C 1.712618 6.012911 10.143152 5.040692 5.809513 23 C 7.505220 3.595414 1.342636 4.996749 4.854875 24 C 3.975863 7.622818 11.078319 5.079522 6.601685 25 C 7.016895 5.123134 6.190621 3.986865 2.087489 26 C 4.703081 8.725493 12.393798 6.453747 7.751387 27 C 4.966721 8.026097 10.984006 4.781693 6.661479 28 C 6.077429 9.993771 13.481185 7.369584 8.772043 29 C 6.285472 9.386897 12.191236 5.952822 7.821725 30 C 6.759673 10.293566 13.391768 7.157070 8.805754 31 C 8.184271 11.679859 14.638366 8.381183 10.045579 32 H 2.797563 2.362250 6.091836 3.311034 4.052558 33 H 3.242731 3.883171 7.410620 2.565367 2.075257 34 H 3.292187 2.292311 6.380719 3.357084 2.058581 35 H 4.400360 4.960459 6.932783 2.532554 5.180699 36 H 4.822492 3.921085 5.457008 3.124464 5.120379 37 H 3.893412 4.634326 7.088424 3.854439 5.911095 38 H 5.145719 4.566170 6.341147 0.976631 2.465989 39 H 6.426539 4.495174 4.501601 2.331554 3.834341 40 H 6.972096 2.577397 2.611474 5.841756 5.043396 41 H 8.346443 5.199761 2.600923 4.762111 5.370553 42 H 5.779755 3.089609 5.749001 4.832832 2.128672 43 H 2.449533 6.823872 11.105704 6.074027 6.612441 44 H 7.958833 6.123917 6.627228 4.579151 3.128667 45 H 4.435731 8.713086 12.650816 6.959608 8.008247 46 H 4.892906 7.391545 10.046689 3.844920 5.982827 47 H 6.781244 10.861339 14.483855 8.413126 9.690646 48 H 7.109329 9.854690 12.292001 6.109295 8.119306 6 7 8 9 10 6 N 0.000000 7 N 5.116428 0.000000 8 N 6.984046 2.255387 0.000000 9 N 7.602850 10.705894 12.821506 0.000000 10 C 3.190629 2.945204 4.382881 10.306579 0.000000 11 C 2.483552 4.439155 5.825470 10.024957 1.556565 12 C 3.570191 2.419505 3.596732 10.381845 1.549781 13 C 4.631068 3.311403 4.125352 11.732342 1.531777 14 C 3.005334 5.364982 6.865029 10.069405 2.546714 15 C 1.297479 4.891499 6.463653 8.861476 2.529085 16 C 5.500758 4.151336 4.295958 12.857692 2.570216 17 C 5.440478 3.593330 4.419238 12.084297 2.544848 18 C 1.375787 5.981891 7.792339 6.859242 4.381870 19 C 6.831898 5.041402 4.743099 14.145598 3.860762 20 C 6.782832 4.580414 4.854493 13.433752 3.839953 21 C 6.063965 2.199276 1.324018 12.357125 3.507064 22 C 2.314894 6.420812 7.942122 7.768187 4.752871 23 C 7.360570 5.196233 4.986565 14.383584 4.326882 24 C 2.448881 6.707885 8.676376 5.391769 5.483905 25 C 6.430231 1.323550 1.353589 11.829794 4.039283 26 C 3.734634 7.908857 9.797691 4.832220 6.781076 27 C 2.827772 6.492935 8.628780 4.832619 5.528851 28 C 4.870018 8.770211 10.740935 3.509772 7.875779 29 C 4.211877 7.512608 9.682177 3.509991 6.822317 30 C 5.063325 8.595642 10.690696 2.592111 7.896357 31 C 6.457772 9.729971 11.842392 1.163507 9.212518 32 H 3.327925 4.925528 5.933021 10.929880 2.141533 33 H 2.997213 2.717275 4.209216 9.414357 2.165401 34 H 4.020350 3.298785 3.917583 11.044427 2.202766 35 H 2.764026 5.292033 7.051123 9.268234 2.818815 36 H 4.039424 5.459977 6.747367 11.021173 2.763027 37 H 3.252528 6.374581 7.829933 10.138496 3.497047 38 H 3.751701 1.945939 4.034378 9.612794 1.929711 39 H 5.198542 3.498034 4.753688 11.357116 2.708861 40 H 7.576364 5.866059 5.271765 15.004210 4.724331 41 H 7.518581 5.170312 5.458710 13.820473 4.711520 42 H 6.401212 3.227051 2.154068 12.969332 3.907838 43 H 3.358744 7.255684 8.681536 7.738356 5.766001 44 H 7.142040 2.102564 2.149592 12.017196 4.873374 45 H 4.093716 8.330630 10.071038 5.636206 7.081814 46 H 2.451907 5.724601 7.913632 5.653692 4.736410 47 H 5.836860 9.731893 11.644267 3.490803 8.861383 48 H 4.845710 7.640549 9.859515 3.491151 7.146730 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905515 3.061292 0.000000 15 C 1.502776 2.891389 3.854612 2.489301 0.000000 16 C 3.163357 3.070124 1.395359 3.829229 4.486599 17 C 3.560169 3.635875 1.395881 3.610507 4.890130 18 C 3.665093 4.402272 5.860725 4.277702 2.217201 19 C 4.445807 4.370859 2.449836 4.852883 5.828856 20 C 4.740004 4.792661 2.440234 4.674403 6.151394 21 C 4.803388 2.523904 3.401653 5.991372 5.400265 22 C 3.912923 4.502696 6.153999 4.781117 2.437255 23 C 5.074036 5.063090 2.795241 5.183851 6.521674 24 C 4.924325 5.525282 6.981921 5.317985 3.577938 25 C 5.570151 3.465557 4.006147 6.469607 6.135780 26 C 6.153826 6.678326 8.287729 6.582860 4.722097 27 C 5.200118 5.759638 6.970126 5.365722 4.115426 28 C 7.343974 7.804654 9.381877 7.655482 5.970183 29 C 6.561704 7.031599 8.235463 6.632386 5.500953 30 C 7.521939 7.961391 9.361821 7.679720 6.298334 31 C 8.895120 9.283970 10.655547 8.982846 7.708571 32 H 1.094815 2.806991 2.638072 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187423 2.617628 34 H 2.745128 1.088800 2.861436 4.219293 3.075414 35 H 2.163787 4.186896 3.522905 1.090987 2.739411 36 H 2.169382 4.235550 2.687242 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733463 38 H 3.225246 2.418017 2.703416 3.785471 3.728875 39 H 3.744756 3.881856 2.131041 3.612733 4.906709 40 H 5.162144 5.049916 3.426957 5.638175 6.479276 41 H 5.623024 5.705321 3.426524 5.378745 7.006463 42 H 4.968739 2.862451 3.710874 6.238016 5.567075 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419517 4.448303 4.798239 7.183160 6.978521 45 H 6.339610 6.865946 8.569700 6.883041 4.849194 46 H 4.546128 5.144293 6.109907 4.615906 3.708378 47 H 8.285434 8.716936 10.374164 8.627447 6.868295 48 H 7.026934 7.458817 8.474959 6.967893 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619840 6.751355 0.000000 19 C 1.385810 2.786106 7.982947 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438154 4.091344 6.838636 4.145984 4.710852 22 C 6.647811 7.242814 1.373360 8.010549 8.523332 23 C 2.370401 2.387672 8.613410 1.388714 1.387846 24 C 7.880096 7.709289 1.467750 9.231642 9.085138 25 C 4.601335 4.081847 7.278754 5.196788 4.729756 26 C 9.105946 9.076192 2.508231 10.472745 10.449037 27 C 8.052212 7.459983 2.478453 9.349471 8.834830 28 C 10.292103 10.056605 3.777494 11.648702 11.439540 29 C 9.368400 8.618607 3.758438 10.645418 9.979154 30 C 10.413019 9.855469 4.267171 11.730546 11.230193 31 C 11.752559 11.064293 5.695749 13.053173 12.426115 32 H 2.755112 3.855740 4.315420 3.988772 4.828908 33 H 4.123287 4.468837 3.610837 5.446873 5.718831 34 H 2.909496 4.161984 4.710917 4.189726 5.156944 35 H 4.552313 3.809463 4.074758 5.574081 4.968771 36 H 3.364320 2.985234 5.339779 4.150936 3.836325 37 H 4.554222 4.615820 4.323934 5.523077 5.571904 38 H 3.982403 2.867090 4.857860 5.029799 4.179477 39 H 3.355029 1.084350 6.523955 3.870403 2.149298 40 H 2.154308 3.869912 8.650907 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404414 1.084604 42 H 3.346058 4.591619 7.107766 3.979104 5.090583 43 H 7.566522 8.278676 2.219612 8.920994 9.547908 44 H 5.482123 4.606847 7.994545 5.956908 5.141099 45 H 9.245339 9.484009 2.740933 10.617533 10.833431 46 H 7.273093 6.486967 2.665758 8.524208 7.850019 47 H 11.233630 11.093891 4.655401 12.600028 12.476180 48 H 9.695549 8.687899 4.628098 10.914039 10.011029 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711872 8.834449 0.000000 24 C 7.857916 2.536433 9.744887 0.000000 25 C 2.089669 7.649414 5.229563 7.998824 0.000000 26 C 8.954540 3.030227 11.058677 1.403573 9.168588 27 C 7.979769 3.768085 9.669155 1.403586 7.765799 28 C 10.001043 4.411827 12.147704 2.425106 10.003183 29 C 9.135276 4.951212 10.891636 2.425923 8.729801 30 C 10.085381 5.212706 12.075194 2.799659 9.806310 31 C 11.320465 6.617608 13.334538 4.228263 10.891824 32 H 4.797428 4.233918 4.856190 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628397 3.889822 34 H 2.645931 4.495233 5.140689 5.978537 4.132535 35 H 6.304378 4.871086 5.720402 4.863598 6.451917 36 H 5.961858 5.803231 4.323611 6.375082 6.415186 37 H 6.875986 4.698002 5.949088 5.370878 7.496782 38 H 3.671572 5.579675 5.076558 5.535314 3.129972 39 H 4.555900 7.206191 3.375134 7.309505 4.105560 40 H 4.635730 8.529853 2.164046 9.964683 5.930757 41 H 5.521451 9.389666 2.146654 9.745897 5.205961 42 H 1.080770 6.920707 4.803159 8.245137 3.149570 43 H 7.583066 1.081193 9.807262 2.945890 8.443061 44 H 3.134987 8.478676 5.778042 8.577845 1.081206 45 H 9.134318 2.739035 11.322259 2.164496 9.572894 46 H 7.321200 4.028628 8.747726 2.148060 6.997942 47 H 10.884288 5.077076 13.148075 3.409861 10.945887 48 H 9.437047 5.892747 11.026522 3.411013 8.802522 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717291 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134053 8.076502 7.512414 8.386173 33 H 5.729704 4.906723 6.822983 6.145774 7.004440 34 H 7.021960 6.424139 8.241414 7.736844 8.559413 35 H 6.186998 4.660425 7.124842 5.841014 6.979149 36 H 7.660835 6.340003 8.715112 7.573967 8.679953 37 H 6.510594 5.574506 7.607207 6.818788 7.744356 38 H 6.873966 5.161446 7.720608 6.237165 7.446335 39 H 8.703660 6.880742 9.574881 7.945429 9.240761 40 H 11.149284 10.189555 12.374637 11.513538 12.544622 41 H 11.132865 9.363533 12.047631 10.425982 11.728997 42 H 9.277083 8.527514 10.405583 9.741019 10.619083 43 H 2.927947 4.311003 4.259807 5.312147 5.292812 44 H 9.750274 8.194447 10.476567 9.039903 10.153688 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784948 0.000000 33 H 8.319138 3.301868 0.000000 34 H 9.922252 2.578395 1.778530 0.000000 35 H 8.218471 3.061681 4.287970 4.726965 0.000000 36 H 9.954877 2.501474 4.742703 4.520647 1.775697 37 H 9.050316 2.484129 4.905694 4.855741 1.774315 38 H 8.611329 4.033207 2.565758 3.473827 3.486037 39 H 10.380499 4.308754 4.507654 4.621860 3.489779 40 H 13.894235 4.521064 6.126064 4.663044 6.454490 41 H 12.859143 5.806975 6.570259 6.160507 5.525884 42 H 11.902028 4.726175 3.641572 2.544433 6.711313 43 H 6.626888 5.172552 4.590399 5.260757 5.933790 44 H 11.144830 6.857486 4.779711 5.184144 7.047410 45 H 4.583158 6.842913 5.942485 7.045518 6.646670 46 H 4.597876 5.562343 4.407738 5.911506 3.817304 47 H 2.673531 8.957458 7.718418 9.087691 8.140894 48 H 2.673378 8.041153 6.631881 8.262754 6.066170 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982532 4.821385 0.000000 39 H 3.131069 4.670168 2.395804 0.000000 40 H 4.963729 6.182562 6.006874 4.954178 0.000000 41 H 4.503582 6.272919 4.732644 2.501317 4.303077 42 H 6.195797 7.015676 4.496998 5.225851 4.232046 43 H 6.849296 5.675184 6.556679 8.260950 9.374983 44 H 7.091293 8.242622 3.648786 4.462446 6.722094 45 H 7.969808 6.712229 7.409281 9.222961 11.206599 46 H 5.513262 4.975207 4.239807 5.852973 9.414978 47 H 9.700041 8.515759 8.756411 10.637375 13.289664 48 H 7.821489 7.238559 6.321518 7.909398 11.838697 41 42 43 44 45 41 H 0.000000 42 H 5.990850 0.000000 43 H 10.432563 7.585264 0.000000 44 H 5.411262 4.166685 9.274851 0.000000 45 H 11.589528 9.336311 2.281890 10.236938 0.000000 46 H 8.334115 7.931629 4.777178 7.398089 4.298749 47 H 13.104856 11.244236 4.716771 11.428421 2.459645 48 H 10.351443 10.131969 6.331945 8.992216 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3058313831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2515665390 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1465 488. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001263 -0.000001705 -0.000001258 2 9 0.000000861 -0.000001159 0.000001016 3 9 -0.000000627 0.000000907 0.000002568 4 8 -0.000000520 0.000000810 0.000000655 5 7 0.000000271 -0.000000367 0.000002164 6 7 0.000000014 -0.000000319 -0.000001330 7 7 -0.000000130 0.000000232 0.000002598 8 7 0.000000126 -0.000000580 0.000003953 9 7 -0.000000700 0.000001139 -0.000003285 10 6 -0.000000128 0.000000153 0.000000489 11 6 0.000000225 -0.000000382 -0.000000600 12 6 0.000000427 -0.000000778 0.000001124 13 6 -0.000000166 0.000000239 0.000001272 14 6 -0.000000393 0.000000653 -0.000001177 15 6 0.000000411 -0.000000495 -0.000001294 16 6 0.000000276 -0.000000293 0.000001152 17 6 -0.000000772 0.000001123 0.000001419 18 6 0.000000694 -0.000000577 -0.000001733 19 6 0.000000004 -0.000000147 0.000001687 20 6 -0.000000942 0.000001331 0.000001909 21 6 0.000000542 -0.000000813 0.000003175 22 6 0.000001036 -0.000001530 -0.000001913 23 6 -0.000000526 0.000000631 0.000002236 24 6 0.000000129 -0.000000332 -0.000002181 25 6 0.000000088 0.000000149 0.000003555 26 6 0.000000494 -0.000000749 -0.000002703 27 6 -0.000000313 0.000000484 -0.000001721 28 6 0.000000408 -0.000000285 -0.000003254 29 6 -0.000000497 0.000000927 -0.000002088 30 6 -0.000000215 0.000000421 -0.000002675 31 6 -0.000000834 0.000000799 -0.000002899 32 1 0.000000481 -0.000000719 -0.000000569 33 1 0.000000546 -0.000000802 0.000000827 34 1 0.000000935 -0.000001257 0.000001097 35 1 -0.000000734 0.000001028 -0.000001282 36 1 -0.000000585 0.000000818 -0.000000889 37 1 -0.000000218 0.000000333 -0.000002045 38 1 -0.000000579 0.000000776 0.000001230 39 1 -0.000001147 0.000001600 0.000001259 40 1 0.000000454 -0.000000636 0.000001905 41 1 -0.000001397 0.000001980 0.000002203 42 1 0.000001005 -0.000001503 0.000003012 43 1 0.000001469 -0.000002088 -0.000002116 44 1 -0.000000563 0.000000718 0.000004128 45 1 0.000001035 -0.000001411 -0.000002918 46 1 -0.000000636 0.000000889 -0.000001391 47 1 0.000000524 -0.000000754 -0.000003452 48 1 -0.000001093 0.000001540 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004128 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 Search for a local minimum. Step number 266 out of a maximum of 270 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 266 DE= 1.64D-11 DEPred=-2.45D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.42882589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007094 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 -0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50115 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 -0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77364 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 -0.00000 0.00000 -0.00000 -0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A4 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 -0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 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2.10136 A77 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 -0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A82 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00000 0.00000 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00001 -0.00001 3.00595 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 -0.00001 -1.01197 D11 1.06780 -0.00000 0.00000 -0.00002 -0.00002 1.06778 D12 3.13578 -0.00000 0.00000 -0.00002 -0.00002 3.13576 D13 1.94646 -0.00000 0.00000 -0.00003 -0.00003 1.94643 D14 -2.25697 -0.00000 0.00000 -0.00003 -0.00003 -2.25700 D15 -0.18899 -0.00000 0.00000 -0.00004 -0.00004 -0.18903 D16 -0.02051 0.00000 0.00000 0.00000 0.00000 -0.02051 D17 3.12960 -0.00000 0.00000 -0.00000 -0.00000 3.12960 D18 -2.99360 0.00000 0.00000 0.00002 0.00002 -2.99358 D19 0.15651 -0.00000 0.00000 0.00002 0.00002 0.15652 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D22 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D23 -3.12769 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D24 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D25 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D26 0.01776 -0.00000 0.00000 -0.00000 -0.00000 0.01776 D27 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D30 -0.93555 -0.00000 0.00000 -0.00002 -0.00002 -0.93557 D31 1.22205 -0.00000 0.00000 -0.00002 -0.00002 1.22203 D32 -3.01102 -0.00000 0.00000 -0.00002 -0.00002 -3.01104 D33 -3.00615 -0.00000 0.00000 -0.00002 -0.00002 -3.00616 D34 -0.84855 -0.00000 0.00000 -0.00002 -0.00002 -0.84857 D35 1.20156 -0.00000 0.00000 -0.00002 -0.00002 1.20155 D36 1.16989 -0.00000 0.00000 -0.00002 -0.00002 1.16987 D37 -2.95570 -0.00000 0.00000 -0.00002 -0.00002 -2.95572 D38 -0.90559 -0.00000 0.00000 -0.00002 -0.00002 -0.90561 D39 1.23685 0.00000 0.00000 0.00000 0.00000 1.23685 D40 -0.84423 -0.00000 0.00000 0.00001 0.00001 -0.84422 D41 -2.95443 -0.00000 0.00000 0.00001 0.00001 -2.95442 D42 -2.98917 0.00000 0.00000 0.00000 0.00000 -2.98917 D43 1.21294 0.00000 0.00000 0.00000 0.00000 1.21294 D44 -0.89726 0.00000 0.00000 0.00000 0.00000 -0.89726 D45 -0.88566 -0.00000 0.00000 0.00000 0.00000 -0.88566 D46 -2.96674 -0.00000 0.00000 0.00001 0.00001 -2.96673 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.05633 -0.00000 0.00000 -0.00000 -0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00001 -0.00001 -0.95501 D53 2.17549 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00001 -0.00001 1.11580 D55 -0.98268 0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 0.00000 0.00000 -0.00001 -0.00001 -3.07510 D57 -1.05331 0.00000 0.00000 -0.00001 -0.00001 -1.05332 D58 3.13138 0.00000 0.00000 -0.00001 -0.00001 3.13137 D59 1.03897 0.00000 0.00000 -0.00001 -0.00001 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12170 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06299 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87958 -0.00000 0.00000 -0.00005 -0.00005 1.87953 D64 -1.25059 -0.00000 0.00000 -0.00005 -0.00005 -1.25064 D65 -2.23746 -0.00000 0.00000 -0.00005 -0.00005 -2.23751 D66 0.91556 -0.00000 0.00000 -0.00005 -0.00005 0.91551 D67 -0.15483 -0.00000 0.00000 -0.00005 -0.00005 -0.15487 D68 2.99819 -0.00000 0.00000 -0.00005 -0.00005 2.99814 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12633 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13042 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96709 -0.00000 0.00000 -0.00004 -0.00004 -2.96713 D90 0.17658 -0.00000 0.00000 -0.00004 -0.00004 0.17654 D91 0.18920 -0.00000 0.00000 -0.00005 -0.00005 0.18916 D92 -2.95031 -0.00000 0.00000 -0.00005 -0.00005 -2.95036 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00000 -0.00000 -3.12101 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.230945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761142 -1.634548 2.626978 2 9 0 -3.562408 -1.015022 1.752408 3 9 0 -6.953944 -0.905635 -1.479365 4 8 0 -0.769882 0.274466 -1.204604 5 7 0 -2.137383 1.986087 0.763382 6 7 0 1.555967 -1.068989 0.257763 7 7 0 -1.854348 2.696441 -0.350165 8 7 0 -3.725166 3.485967 0.631397 9 7 0 8.612504 0.930471 -1.744927 10 6 0 -1.497535 -0.216555 -0.102415 11 6 0 -0.873325 -1.583168 0.304561 12 6 0 -1.380433 0.793593 1.067077 13 6 0 -2.971687 -0.418600 -0.466269 14 6 0 -0.802338 -2.536671 -0.889508 15 6 0 0.488945 -1.406911 0.914058 16 6 0 -3.934270 -0.801771 0.468418 17 6 0 -3.417871 -0.209581 -1.772299 18 6 0 2.655421 -0.964846 1.078218 19 6 0 -5.274552 -0.972040 0.160001 20 6 0 -4.752557 -0.369352 -2.133848 21 6 0 -3.259406 2.458832 1.324999 22 6 0 2.411240 -1.234760 2.402468 23 6 0 -5.660614 -0.748179 -1.155053 24 6 0 3.942467 -0.572231 0.491997 25 6 0 -2.835292 3.584359 -0.383812 26 6 0 5.139133 -0.645803 1.221789 27 6 0 3.981932 -0.108117 -0.832047 28 6 0 6.341874 -0.258876 0.652609 29 6 0 5.179324 0.279972 -1.413006 30 6 0 6.366952 0.207591 -0.670693 31 6 0 7.604570 0.605837 -1.262817 32 1 0 -1.531683 -2.009316 1.068487 33 1 0 -0.329709 1.063336 1.196438 34 1 0 -1.763238 0.383639 2.000288 35 1 0 -0.133368 -2.135567 -1.652297 36 1 0 -1.793928 -2.674836 -1.328525 37 1 0 -0.424925 -3.511880 -0.571118 38 1 0 -0.984565 1.224292 -1.279109 39 1 0 -2.686322 0.080480 -2.518299 40 1 0 -5.988807 -1.266258 0.920273 41 1 0 -5.089188 -0.205146 -3.151728 42 1 0 -3.685264 2.035910 2.223802 43 1 0 3.094482 -1.210457 3.240064 44 1 0 -2.900118 4.327758 -1.166220 45 1 0 5.136998 -1.019367 2.240770 46 1 0 3.056268 -0.054426 -1.394982 47 1 0 7.263719 -0.320105 1.221979 48 1 0 5.202785 0.640801 -2.436341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454411 0.000000 3 F 8.770172 4.686026 0.000000 4 O 4.546361 4.266720 6.301647 0.000000 5 N 4.998343 3.466341 6.049069 2.944940 0.000000 6 N 2.562184 5.332414 8.686938 3.058262 4.819748 7 N 5.870403 4.594914 6.344755 2.787847 1.350814 8 N 7.094292 4.641342 5.845211 4.734801 2.188177 9 N 9.345414 12.815802 15.676610 9.420799 11.089004 10 C 3.816007 2.888186 5.669499 1.409043 2.451661 11 C 2.840378 3.106480 6.373019 2.395639 3.814176 12 C 3.593814 2.915782 6.358912 2.408900 1.444730 13 C 4.998072 2.372171 4.137866 2.423515 2.826770 14 C 3.952717 4.112557 6.391437 2.828927 4.996972 15 C 1.749287 4.155704 7.834306 2.983355 4.293336 16 C 5.234481 1.353657 3.594869 3.737732 3.329859 17 C 6.232843 3.618451 3.615814 2.751077 3.590305 18 C 2.536819 6.254475 9.944076 4.298823 5.637207 19 C 6.553968 2.338599 2.347826 4.869084 4.353896 20 C 7.393718 4.115377 2.358400 4.140011 4.558637 21 C 5.883512 3.513139 5.730070 4.167503 1.340835 22 C 1.712617 6.012931 10.143156 5.040662 5.809511 23 C 7.505223 3.595414 1.342636 4.996751 4.854871 24 C 3.975863 7.622851 11.078321 5.079526 6.601758 25 C 7.016850 5.123128 6.190604 3.986855 2.087488 26 C 4.703082 8.725520 12.393799 6.453738 7.751429 27 C 4.966723 8.026142 10.984008 4.781726 6.661613 28 C 6.077431 9.993804 13.481186 7.369584 8.772110 29 C 6.285475 9.386945 12.191237 5.952858 7.821873 30 C 6.759675 10.293609 13.391769 7.157090 8.805868 31 C 8.184274 11.679905 14.638366 8.381208 10.045706 32 H 2.797570 2.362247 6.091845 3.311034 4.052555 33 H 3.242680 3.883171 7.410618 2.565360 2.075257 34 H 3.292160 2.292316 6.380724 3.357084 2.058581 35 H 4.400383 4.960439 6.932740 2.532556 5.180696 36 H 4.822508 3.921052 5.456976 3.124485 5.120375 37 H 3.893450 4.634315 7.088407 3.854442 5.911095 38 H 5.145675 4.566169 6.341149 0.976631 2.465987 39 H 6.426524 4.495174 4.501600 2.331559 3.834332 40 H 6.972108 2.577398 2.611475 5.841756 5.043395 41 H 8.346437 5.199760 2.600922 4.762114 5.370544 42 H 5.779735 3.089578 5.748948 4.832816 2.128672 43 H 2.449531 6.823892 11.105710 6.073992 6.612431 44 H 7.958785 6.123913 6.627213 4.579143 3.128666 45 H 4.435732 8.713105 12.650819 6.959587 8.008249 46 H 4.892908 7.391595 10.046692 3.844976 5.982996 47 H 6.781245 10.861367 14.483854 8.413119 9.690693 48 H 7.109332 9.854744 12.292002 6.109347 8.119487 6 7 8 9 10 6 N 0.000000 7 N 5.116473 0.000000 8 N 6.984096 2.255388 0.000000 9 N 7.602849 10.706027 12.821684 0.000000 10 C 3.190650 2.945206 4.382863 10.306620 0.000000 11 C 2.483552 4.439158 5.825457 10.024956 1.556566 12 C 3.570244 2.419504 3.596731 10.381950 1.549781 13 C 4.631078 3.311406 4.125318 11.732367 1.531776 14 C 3.005315 5.364986 6.865001 10.069362 2.546714 15 C 1.297478 4.891501 6.463659 8.861476 2.529085 16 C 5.500771 4.151342 4.295927 12.857725 2.570215 17 C 5.440478 3.593331 4.419192 12.084303 2.544848 18 C 1.375788 5.981916 7.792387 6.859242 4.381881 19 C 6.831907 5.041410 4.743062 14.145622 3.860761 20 C 6.782829 4.580417 4.854441 13.433750 3.839952 21 C 6.064020 2.199277 1.324018 12.357289 3.507049 22 C 2.314893 6.420792 7.942130 7.768190 4.752862 23 C 7.360572 5.196240 4.986518 14.383592 4.326881 24 C 2.448880 6.707944 8.676462 5.391770 5.483927 25 C 6.430274 1.323549 1.353590 11.829953 4.039273 26 C 3.734637 7.908882 9.797749 4.832220 6.781086 27 C 2.827767 6.493067 8.628932 4.832620 5.528895 28 C 4.870019 8.770263 10.741024 3.509771 7.875797 29 C 4.211874 7.512756 9.682352 3.509992 6.822363 30 C 5.063325 8.595748 10.690839 2.592111 7.896391 31 C 6.457771 9.730092 11.842555 1.163507 9.212556 32 H 3.327924 4.925529 5.933005 10.929876 2.141534 33 H 2.997281 2.717267 4.209222 9.414481 2.165400 34 H 4.020404 3.298785 3.917584 11.044532 2.202769 35 H 2.764014 5.292034 7.051093 9.268196 2.818811 36 H 4.039412 5.459986 6.747330 11.021137 2.763031 37 H 3.252490 6.374584 7.829911 10.138414 3.497048 38 H 3.751722 1.945940 4.034366 9.612858 1.929712 39 H 5.198540 3.498033 4.753643 11.357115 2.708864 40 H 7.576375 5.866067 5.271733 15.004239 4.724329 41 H 7.518573 5.170314 5.458654 13.820459 4.711520 42 H 6.401267 3.227052 2.154069 12.969499 3.907818 43 H 3.358744 7.255654 8.681540 7.738364 5.765989 44 H 7.142080 2.102564 2.149591 12.017359 4.873366 45 H 4.093723 8.330612 10.071052 5.636204 7.081812 46 H 2.451898 5.724776 7.913814 5.653693 4.736469 47 H 5.836863 9.731923 11.644336 3.490802 8.861394 48 H 4.845705 7.640740 9.859731 3.491153 7.146786 11 12 13 14 15 11 C 0.000000 12 C 2.547073 0.000000 13 C 2.520619 2.520447 0.000000 14 C 1.529708 3.905518 3.061279 0.000000 15 C 1.502776 2.891402 3.854613 2.489301 0.000000 16 C 3.163355 3.070124 1.395359 3.829209 4.486605 17 C 3.560169 3.635872 1.395881 3.610496 4.890126 18 C 3.665095 4.402312 5.860732 4.277695 2.217203 19 C 4.445804 4.370859 2.449836 4.852859 5.828861 20 C 4.740003 4.792659 2.440234 4.674386 6.151390 21 C 4.803378 2.523903 3.401623 5.991350 5.400276 22 C 3.912923 4.502695 6.153996 4.781125 2.437256 23 C 5.074034 5.063090 2.795242 5.183827 6.521674 24 C 4.924325 5.525346 6.981934 5.317965 3.577938 25 C 5.570145 3.465555 4.006131 6.469593 6.135780 26 C 6.153829 6.678363 8.287736 6.582859 4.722100 27 C 5.200113 5.759749 6.970151 5.365670 4.115423 28 C 7.343976 7.804709 9.381888 7.655471 5.970185 29 C 6.561699 7.031716 8.235490 6.632330 5.500951 30 C 7.521938 7.961482 9.361842 7.679685 6.298334 31 C 8.895118 9.284069 10.655570 8.982806 7.708570 32 H 1.094815 2.806987 2.638080 2.154946 2.114162 33 H 2.845162 1.092482 3.455543 4.187433 2.617642 34 H 2.745135 1.088800 2.861441 4.219296 3.075434 35 H 2.163787 4.186901 3.522881 1.090986 2.739415 36 H 2.169382 4.235550 2.687229 1.093196 3.442139 37 H 2.165134 4.704655 4.008163 1.093091 2.733460 38 H 3.225247 2.418016 2.703416 3.785477 3.728866 39 H 3.744760 3.881855 2.131042 3.612733 4.906703 40 H 5.162140 5.049916 3.426957 5.638148 6.479282 41 H 5.623023 5.705319 3.426524 5.378730 7.006457 42 H 4.968723 2.862449 3.710835 6.237985 5.567088 43 H 4.949705 5.363110 7.152786 5.830730 3.498245 44 H 6.419512 4.448301 4.798225 7.183149 6.978519 45 H 6.339619 6.865951 8.569700 6.883064 4.849201 46 H 4.546119 5.144432 6.109941 4.615829 3.708373 47 H 8.285437 8.716976 10.374171 8.627445 6.868298 48 H 7.026926 7.458956 8.474993 6.967820 6.135029 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619855 6.751352 0.000000 19 C 1.385810 2.786107 7.982960 0.000000 20 C 2.761950 1.391988 8.096303 2.428467 0.000000 21 C 3.438125 4.091307 6.838688 4.145952 4.710812 22 C 6.647821 7.242804 1.373359 8.010560 8.523325 23 C 2.370400 2.387672 8.613414 1.388713 1.387846 24 C 7.880116 7.709288 1.467749 9.231658 9.085134 25 C 4.601324 4.081823 7.278787 5.196777 4.729732 26 C 9.105961 9.076187 2.508231 10.472758 10.449031 27 C 8.052243 7.459990 2.478453 9.349493 8.834830 28 C 10.292122 10.056601 3.777495 11.648717 11.439534 29 C 9.368432 8.618615 3.758438 10.645441 9.979153 30 C 10.413047 9.855472 4.267172 11.730566 11.230190 31 C 11.752589 11.064298 5.695749 13.053195 12.426112 32 H 2.755117 3.855751 4.315421 3.988779 4.828919 33 H 4.123287 4.468833 3.610886 5.446874 5.718827 34 H 2.909502 4.161987 4.710964 4.189732 5.156947 35 H 4.552285 3.809433 4.074757 5.574046 4.968733 36 H 3.364289 2.985232 5.339774 4.150899 3.836311 37 H 4.554210 4.615815 4.323913 5.523062 5.571894 38 H 3.982404 2.867090 4.857861 5.029801 4.179479 39 H 3.355029 1.084350 6.523946 3.870403 2.149297 40 H 2.154308 3.869913 8.650924 1.083854 3.414734 41 H 3.846461 2.167059 8.857120 3.404414 1.084604 42 H 3.346014 4.591575 7.107826 3.979055 5.090532 43 H 7.566531 8.278664 2.219612 8.921007 9.547900 44 H 5.482114 4.606825 7.994572 5.956899 5.141077 45 H 9.245349 9.484001 2.740935 10.617543 10.833425 46 H 7.273129 6.486981 2.665757 8.524233 7.850022 47 H 11.233646 11.093885 4.655401 12.600042 12.476172 48 H 9.695587 8.687911 4.628097 10.914066 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852721 0.000000 23 C 4.711834 8.834452 0.000000 24 C 7.858003 2.536434 9.744891 0.000000 25 C 2.089669 7.649403 5.229546 7.998894 0.000000 26 C 8.954600 3.030227 11.058680 1.403573 9.168625 27 C 7.979915 3.768088 9.669163 1.403586 7.765941 28 C 10.001131 4.411829 12.147707 2.425106 10.003250 29 C 9.135441 4.951216 10.891644 2.425923 8.729965 30 C 10.085516 5.212710 12.075200 2.799660 9.806434 31 C 11.320617 6.617612 13.334545 4.228264 10.891968 32 H 4.797413 4.233921 4.856199 5.688926 5.924337 33 H 3.247624 3.774725 6.101611 4.628477 3.889820 34 H 2.645933 4.495245 5.140694 5.978603 4.132534 35 H 6.304356 4.871099 5.720362 4.863584 6.451899 36 H 5.961825 5.803237 4.323582 6.375067 6.415173 37 H 6.875969 4.698012 5.949073 5.370834 7.496771 38 H 3.671563 5.579644 5.076561 5.535336 3.129963 39 H 4.555867 7.206174 3.375134 7.309498 4.105533 40 H 4.635702 8.529870 2.164046 9.964702 5.930749 41 H 5.521410 9.389655 2.146654 9.745885 5.205935 42 H 1.080771 6.920734 4.803106 8.245230 3.149571 43 H 7.583076 1.081193 9.807266 2.945893 8.443042 44 H 3.134987 8.478659 5.778027 8.577910 1.081206 45 H 9.134337 2.739033 11.322261 2.164496 9.572886 46 H 7.321373 4.028631 8.747737 2.148059 6.998122 47 H 10.884359 5.077076 13.148077 3.409862 10.945932 48 H 9.437245 5.892751 11.026532 3.411013 8.802732 26 27 28 29 30 26 C 0.000000 27 C 2.417946 0.000000 28 C 1.385735 2.792178 0.000000 29 C 2.792994 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717291 3.717364 2.451732 2.451645 1.428604 32 H 6.810467 6.134048 8.076503 7.512408 8.386171 33 H 5.729749 4.906862 6.823050 6.145918 7.004551 34 H 7.022004 6.424245 8.241474 7.736956 8.559504 35 H 6.187005 4.660371 7.124838 5.840958 6.979119 36 H 7.660836 6.339960 8.715103 7.573921 8.679925 37 H 6.510580 5.574413 7.607175 6.818690 7.744286 38 H 6.873967 5.161518 7.720623 6.237243 7.446385 39 H 8.703648 6.880743 9.574871 7.945430 9.240756 40 H 11.149301 10.189581 12.374657 11.513565 12.544647 41 H 11.132852 9.363523 12.047616 10.425970 11.728983 42 H 9.277154 8.527658 10.405680 9.741182 10.619223 43 H 2.927946 4.311010 4.259810 5.312157 5.292819 44 H 9.750305 8.194588 10.476629 9.040070 10.153812 45 H 1.085301 3.406870 2.133618 3.878164 3.390402 46 H 3.396401 1.084727 3.876807 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412908 2.159829 48 H 3.878313 2.150608 3.412998 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784944 0.000000 33 H 8.319256 3.301864 0.000000 34 H 9.922351 2.578392 1.778530 0.000000 35 H 8.218435 3.061681 4.287986 4.726971 0.000000 36 H 9.954843 2.501470 4.742710 4.520642 1.775697 37 H 9.050239 2.484133 4.905703 4.855747 1.774315 38 H 8.611387 4.033208 2.565751 3.473827 3.486037 39 H 10.380496 4.308767 4.507650 4.621863 3.489756 40 H 13.894262 4.521068 6.126065 4.663049 6.454454 41 H 12.859128 5.806986 6.570254 6.160510 5.525846 42 H 11.902184 4.726152 3.641583 2.544433 6.711284 43 H 6.626897 5.172555 4.590384 5.260763 5.933805 44 H 11.144976 6.857480 4.779708 5.184143 7.047393 45 H 4.583157 6.842921 5.942488 7.045532 6.646702 46 H 4.597876 5.562335 4.407912 5.911632 3.817216 47 H 2.673530 8.957460 7.718465 9.087737 8.140901 48 H 2.673378 8.041144 6.632051 8.262886 6.066092 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.982550 4.821387 0.000000 39 H 3.131086 4.670170 2.395804 0.000000 40 H 4.963687 6.182544 6.006876 4.954179 0.000000 41 H 4.503574 6.272910 4.732645 2.501316 4.303076 42 H 6.195749 7.015652 4.496987 5.225813 4.231999 43 H 6.849304 5.675199 6.556642 8.260930 9.375003 44 H 7.091284 8.242612 3.648779 4.462420 6.722088 45 H 7.969830 6.712252 7.409257 9.222947 11.206615 46 H 5.513199 4.975082 4.239915 5.852981 9.415005 47 H 9.700041 8.515742 8.756414 10.637362 13.289683 48 H 7.821425 7.238434 6.321625 7.909405 11.838727 41 42 43 44 45 41 H 0.000000 42 H 5.990798 0.000000 43 H 10.432551 7.585291 0.000000 44 H 5.411237 4.166686 9.274826 0.000000 45 H 11.589517 9.336344 2.281880 10.236922 0.000000 46 H 8.334107 7.931794 4.777187 7.398270 4.298749 47 H 13.104841 11.244318 4.716771 11.428460 2.459643 48 H 10.351431 10.132160 6.331956 8.992435 4.963452 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.485016 4.307446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865719 0.0628210 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3051787088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2509137447 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3176 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2810 2470. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000000993 -0.000001639 -0.000001628 2 9 0.000000611 -0.000001161 0.000000868 3 9 -0.000000764 0.000000845 0.000002593 4 8 -0.000000504 0.000000534 0.000000233 5 7 0.000000354 -0.000000922 0.000002784 6 7 0.000000473 0.000000222 -0.000001474 7 7 -0.000000136 0.000000133 0.000002632 8 7 0.000000723 -0.000000178 0.000004009 9 7 -0.000000948 0.000001180 -0.000003226 10 6 0.000000131 -0.000000311 0.000000833 11 6 -0.000000092 0.000000261 -0.000000639 12 6 0.000000717 -0.000000469 0.000001287 13 6 -0.000000396 0.000000309 0.000000617 14 6 -0.000000332 0.000000242 -0.000001407 15 6 0.000000551 -0.000000883 -0.000000469 16 6 0.000000032 -0.000000437 0.000001502 17 6 -0.000000716 0.000001041 0.000001620 18 6 -0.000000135 -0.000001021 -0.000002047 19 6 0.000000466 -0.000000155 0.000002110 20 6 -0.000001018 0.000001326 0.000001958 21 6 0.000000834 -0.000001202 0.000002691 22 6 0.000001226 -0.000001592 -0.000001580 23 6 -0.000000432 0.000000849 0.000001835 24 6 0.000000538 -0.000000207 -0.000001970 25 6 -0.000001060 0.000000559 0.000003609 26 6 0.000000883 -0.000000796 -0.000002644 27 6 -0.000000439 0.000000752 -0.000002341 28 6 0.000000058 -0.000000598 -0.000002531 29 6 -0.000000742 0.000000844 -0.000002058 30 6 -0.000000377 0.000000599 -0.000002959 31 6 -0.000000295 0.000000789 -0.000003066 32 1 0.000000603 -0.000000664 -0.000000578 33 1 0.000000534 -0.000000720 0.000000960 34 1 0.000000851 -0.000001425 0.000000928 35 1 -0.000000691 0.000001091 -0.000001271 36 1 -0.000000521 0.000000856 -0.000000827 37 1 -0.000000260 0.000000413 -0.000001994 38 1 -0.000000572 0.000000904 0.000001314 39 1 -0.000001062 0.000001560 0.000001362 40 1 0.000000379 -0.000000652 0.000001926 41 1 -0.000001467 0.000001984 0.000002104 42 1 0.000001023 -0.000001275 0.000002815 43 1 0.000001543 -0.000002024 -0.000002183 44 1 -0.000000466 0.000000733 0.000004035 45 1 0.000000982 -0.000001438 -0.000002946 46 1 -0.000000569 0.000000888 -0.000001364 47 1 0.000000624 -0.000000763 -0.000003411 48 1 -0.000001133 0.000001618 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004035 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000124 Search for a local minimum. Step number 267 out of a maximum of 270 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 267 DE= -1.18D-11 DEPred=-3.23D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.44740668D-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: 0.42936 0.57064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30567 -0.00000 -0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53721 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84556 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 -0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 -0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 -0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 -0.00000 0.00000 2.50203 R14 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 -0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 -0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 -0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 0.00000 0.00000 -0.00000 0.00000 2.63685 R25 2.63783 -0.00000 -0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 -0.00000 0.00000 2.06167 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 -0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77364 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 -0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.85988 -0.00000 -0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 -0.00000 -0.00000 -0.00000 1.91263 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 -0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 -0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 -0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92267 A13 1.90946 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 -0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 -0.00000 -0.00000 -0.00000 1.90705 A20 1.88365 -0.00000 -0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A24 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 -0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A38 2.17838 -0.00000 -0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 A41 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A42 2.13213 0.00000 0.00000 0.00000 0.00000 2.13213 A43 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 A44 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A45 2.00211 0.00000 0.00000 0.00000 0.00000 2.00211 A46 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A47 2.20632 -0.00000 -0.00000 -0.00000 -0.00000 2.20632 A48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 A49 2.11132 0.00000 0.00000 0.00000 0.00000 2.11132 A50 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A51 2.06634 -0.00000 -0.00000 -0.00000 -0.00000 2.06634 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 A55 2.14135 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D116 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D120 -0.00461 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.088822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761139 -1.634597 2.626970 2 9 0 -3.562401 -1.015000 1.752419 3 9 0 -6.953961 -0.905613 -1.479327 4 8 0 -0.769886 0.274429 -1.204633 5 7 0 -2.137350 1.986085 0.763351 6 7 0 1.555958 -1.068997 0.257762 7 7 0 -1.854324 2.696421 -0.350210 8 7 0 -3.725105 3.485997 0.631382 9 7 0 8.612479 0.930555 -1.744893 10 6 0 -1.497533 -0.216574 -0.102430 11 6 0 -0.873332 -1.583186 0.304557 12 6 0 -1.380411 0.793585 1.067050 13 6 0 -2.971691 -0.418609 -0.466270 14 6 0 -0.802349 -2.536700 -0.889503 15 6 0 0.488939 -1.406934 0.914055 16 6 0 -3.934270 -0.801759 0.468430 17 6 0 -3.417883 -0.209601 -1.772299 18 6 0 2.655413 -0.964865 1.078217 19 6 0 -5.274556 -0.972017 0.160026 20 6 0 -4.752574 -0.369362 -2.133834 21 6 0 -3.259352 2.458859 1.324985 22 6 0 2.411236 -1.234802 2.402463 23 6 0 -5.660627 -0.748167 -1.155028 24 6 0 3.942456 -0.572230 0.492002 25 6 0 -2.835251 3.584359 -0.383847 26 6 0 5.139126 -0.645831 1.221784 27 6 0 3.981913 -0.108069 -0.832026 28 6 0 6.341863 -0.258884 0.652613 29 6 0 5.179303 0.280040 -1.412977 30 6 0 6.366934 0.207632 -0.670672 31 6 0 7.604549 0.605900 -1.262789 32 1 0 -1.531694 -2.009324 1.068486 33 1 0 -0.329683 1.063318 1.196403 34 1 0 -1.763215 0.383643 2.000267 35 1 0 -0.133372 -2.135610 -1.652293 36 1 0 -1.793939 -2.674858 -1.328524 37 1 0 -0.424948 -3.511911 -0.571102 38 1 0 -0.984561 1.224255 -1.279145 39 1 0 -2.686336 0.080443 -2.518307 40 1 0 -5.988808 -1.266219 0.920307 41 1 0 -5.089212 -0.205164 -3.151714 42 1 0 -3.685201 2.035957 2.223802 43 1 0 3.094480 -1.210508 3.240058 44 1 0 -2.900078 4.327750 -1.166263 45 1 0 5.136996 -1.019434 2.240752 46 1 0 3.056246 -0.054358 -1.394954 47 1 0 7.263712 -0.320134 1.221975 48 1 0 5.202758 0.640907 -2.436299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454406 0.000000 3 F 8.770169 4.686025 0.000000 4 O 4.546383 4.266722 6.301646 0.000000 5 N 4.998365 3.466343 6.049071 2.944942 0.000000 6 N 2.562184 5.332402 8.686938 3.058258 4.819717 7 N 5.870432 4.594912 6.344750 2.787847 1.350815 8 N 7.094311 4.641354 5.845241 4.734812 2.188177 9 N 9.345412 12.815774 15.676610 9.420783 11.088925 10 C 3.816021 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106482 6.373021 2.395639 3.814175 12 C 3.593836 2.915783 6.358913 2.408902 1.444730 13 C 4.998077 2.372172 4.137866 2.423515 2.826773 14 C 3.952704 4.112567 6.391453 2.828923 4.996973 15 C 1.749286 4.155697 7.834307 2.983363 4.293330 16 C 5.234479 1.353656 3.594869 3.737733 3.329861 17 C 6.232849 3.618451 3.615814 2.751076 3.590309 18 C 2.536819 6.254460 9.944074 4.298828 5.637182 19 C 6.553964 2.338598 2.347826 4.869083 4.353898 20 C 7.393721 4.115377 2.358400 4.140010 4.558641 21 C 5.883528 3.513152 5.730093 4.167511 1.340834 22 C 1.712618 6.012919 10.143154 5.040680 5.809512 23 C 7.505221 3.595414 1.342636 4.996750 4.854873 24 C 3.975863 7.622832 11.078320 5.079524 6.601716 25 C 7.016876 5.123132 6.190614 3.986862 2.087489 26 C 4.703081 8.725504 12.393798 6.453743 7.751403 27 C 4.966722 8.026117 10.984008 4.781708 6.661538 28 C 6.077430 9.993785 13.481186 7.369584 8.772070 29 C 6.285474 9.386918 12.191237 5.952838 7.821790 30 C 6.759674 10.293585 13.391769 7.157079 8.805803 31 C 8.184272 11.679878 14.638366 8.381194 10.045633 32 H 2.797566 2.362248 6.091840 3.311034 4.052557 33 H 3.242709 3.883171 7.410619 2.565365 2.075257 34 H 3.292175 2.292313 6.380721 3.357084 2.058581 35 H 4.400369 4.960450 6.932767 2.532555 5.180698 36 H 4.822499 3.921071 5.456996 3.124472 5.120377 37 H 3.893427 4.634320 7.088418 3.854440 5.911095 38 H 5.145701 4.566170 6.341148 0.976631 2.465989 39 H 6.426533 4.495174 4.501601 2.331556 3.834337 40 H 6.972101 2.577397 2.611474 5.841756 5.043396 41 H 8.346441 5.199761 2.600923 4.762112 5.370549 42 H 5.779745 3.089599 5.748982 4.832826 2.128672 43 H 2.449532 6.823881 11.105706 6.074013 6.612437 44 H 7.958813 6.123916 6.627222 4.579149 3.128667 45 H 4.435731 8.713093 12.650817 6.959598 8.008244 46 H 4.892907 7.391568 10.046691 3.844946 5.982903 47 H 6.781244 10.861350 14.483854 8.413122 9.690663 48 H 7.109331 9.854714 12.292003 6.109319 8.119387 6 7 8 9 10 6 N 0.000000 7 N 5.116447 0.000000 8 N 6.984067 2.255388 0.000000 9 N 7.602850 10.705952 12.821582 0.000000 10 C 3.190638 2.945205 4.382874 10.306597 0.000000 11 C 2.483552 4.439156 5.825465 10.024956 1.556565 12 C 3.570213 2.419505 3.596732 10.381890 1.549781 13 C 4.631072 3.311403 4.125339 11.732353 1.531776 14 C 3.005326 5.364984 6.865019 10.069386 2.546714 15 C 1.297479 4.891500 6.463656 8.861476 2.529085 16 C 5.500763 4.151338 4.295947 12.857706 2.570216 17 C 5.440478 3.593330 4.419221 12.084300 2.544848 18 C 1.375787 5.981902 7.792358 6.859242 4.381875 19 C 6.831902 5.041405 4.743086 14.145608 3.860762 20 C 6.782831 4.580414 4.854473 13.433752 3.839953 21 C 6.063988 2.199277 1.324018 12.357194 3.507059 22 C 2.314894 6.420804 7.942125 7.768188 4.752868 23 C 7.360571 5.196235 4.986547 14.383588 4.326882 24 C 2.448881 6.707911 8.676412 5.391770 5.483915 25 C 6.430249 1.323550 1.353589 11.829863 4.039279 26 C 3.734635 7.908866 9.797712 4.832220 6.781080 27 C 2.827769 6.492995 8.628847 4.832619 5.528871 28 C 4.870019 8.770232 10.740970 3.509771 7.875787 29 C 4.211876 7.512675 9.682254 3.509991 6.822338 30 C 5.063325 8.595688 10.690756 2.592111 7.896372 31 C 6.457771 9.730024 11.842462 1.163507 9.212534 32 H 3.327924 4.925528 5.933015 10.929878 2.141533 33 H 2.997241 2.717272 4.209218 9.414410 2.165401 34 H 4.020373 3.298785 3.917583 11.044472 2.202767 35 H 2.764020 5.292034 7.051112 9.268217 2.818814 36 H 4.039419 5.459981 6.747353 11.021157 2.763029 37 H 3.252512 6.374582 7.829925 10.138460 3.497047 38 H 3.751709 1.945940 4.034374 9.612822 1.929712 39 H 5.198542 3.498033 4.753670 11.357116 2.708862 40 H 7.576369 5.866062 5.271754 15.004223 4.724331 41 H 7.518578 5.170311 5.458688 13.820468 4.711520 42 H 6.401234 3.227051 2.154068 12.969402 3.907831 43 H 3.358744 7.255672 8.681537 7.738359 5.765996 44 H 7.142057 2.102564 2.149592 12.017267 4.873371 45 H 4.093719 8.330620 10.071038 5.636205 7.081812 46 H 2.451903 5.724681 7.913714 5.653692 4.736437 47 H 5.836862 9.731904 11.644292 3.490803 8.861387 48 H 4.845708 7.640636 9.859612 3.491151 7.146755 11 12 13 14 15 11 C 0.000000 12 C 2.547070 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529709 3.905516 3.061287 0.000000 15 C 1.502776 2.891394 3.854613 2.489301 0.000000 16 C 3.163356 3.070124 1.395359 3.829221 4.486601 17 C 3.560169 3.635873 1.395881 3.610503 4.890129 18 C 3.665094 4.402289 5.860728 4.277699 2.217202 19 C 4.445806 4.370859 2.449836 4.852873 5.828858 20 C 4.740004 4.792660 2.440234 4.674397 6.151393 21 C 4.803384 2.523904 3.401642 5.991364 5.400269 22 C 3.912923 4.502695 6.153998 4.781120 2.437255 23 C 5.074036 5.063090 2.795241 5.183842 6.521674 24 C 4.924325 5.525309 6.981927 5.317976 3.577938 25 C 5.570149 3.465557 4.006141 6.469602 6.135780 26 C 6.153827 6.678340 8.287732 6.582860 4.722098 27 C 5.200115 5.759687 6.970138 5.365699 4.115425 28 C 7.343975 7.804676 9.381881 7.655478 5.970184 29 C 6.561701 7.031650 8.235476 6.632361 5.500952 30 C 7.521938 7.961430 9.361830 7.679705 6.298334 31 C 8.895119 9.284012 10.655557 8.982829 7.708570 32 H 1.094815 2.806989 2.638075 2.154946 2.114161 33 H 2.845159 1.092482 3.455545 4.187427 2.617634 34 H 2.745131 1.088800 2.861438 4.219294 3.075422 35 H 2.163787 4.186898 3.522896 1.090987 2.739412 36 H 2.169382 4.235550 2.687237 1.093196 3.442139 37 H 2.165134 4.704652 4.008167 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785473 3.728872 39 H 3.744758 3.881855 2.131042 3.612734 4.906707 40 H 5.162142 5.049916 3.426957 5.638164 6.479278 41 H 5.623024 5.705320 3.426524 5.378741 7.006461 42 H 4.968733 2.862450 3.710860 6.238005 5.567080 43 H 4.949706 5.363115 7.152789 5.830724 3.498245 44 H 6.419515 4.448302 4.798234 7.183156 6.978521 45 H 6.339614 6.865945 8.569700 6.883053 4.849197 46 H 4.546124 5.144356 6.109923 4.615871 3.708376 47 H 8.285435 8.716951 10.374167 8.627447 6.868296 48 H 7.026930 7.458879 8.474974 6.967860 6.135031 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619846 6.751354 0.000000 19 C 1.385810 2.786106 7.982953 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438144 4.091330 6.838657 4.145972 4.710836 22 C 6.647815 7.242810 1.373359 8.010554 8.523329 23 C 2.370400 2.387672 8.613412 1.388713 1.387846 24 C 7.880104 7.709289 1.467750 9.231649 9.085137 25 C 4.601332 4.081837 7.278768 5.196784 4.729746 26 C 9.105952 9.076190 2.508231 10.472750 10.449035 27 C 8.052226 7.459987 2.478453 9.349481 8.834831 28 C 10.292111 10.056603 3.777494 11.648708 11.439538 29 C 9.368414 8.618611 3.758438 10.645428 9.979154 30 C 10.413031 9.855471 4.267171 11.730555 11.230192 31 C 11.752572 11.064296 5.695749 13.053182 12.426115 32 H 2.755114 3.855745 4.315420 3.988775 4.828913 33 H 4.123287 4.468835 3.610858 5.446874 5.718830 34 H 2.909498 4.161985 4.710937 4.189728 5.156945 35 H 4.552302 3.809452 4.074757 5.574067 4.968756 36 H 3.364307 2.985234 5.339776 4.150921 3.836321 37 H 4.554217 4.615819 4.323925 5.523070 5.571901 38 H 3.982404 2.867090 4.857861 5.029800 4.179478 39 H 3.355029 1.084350 6.523951 3.870403 2.149298 40 H 2.154308 3.869912 8.650914 1.083854 3.414734 41 H 3.846461 2.167060 8.857126 3.404414 1.084604 42 H 3.346042 4.591602 7.107790 3.979086 5.090564 43 H 7.566526 8.278671 2.219612 8.921000 9.547905 44 H 5.482120 4.606838 7.994556 5.956905 5.141089 45 H 9.245343 9.484005 2.740934 10.617536 10.833429 46 H 7.273110 6.486975 2.665757 8.524220 7.850022 47 H 11.233636 11.093888 4.655401 12.600034 12.476177 48 H 9.695566 8.687906 4.628098 10.914052 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852712 0.000000 23 C 4.711858 8.834451 0.000000 24 C 7.857952 2.536434 9.744889 0.000000 25 C 2.089669 7.649409 5.229556 7.998854 0.000000 26 C 8.954562 3.030227 11.058678 1.403573 9.168601 27 C 7.979834 3.768086 9.669159 1.403586 7.765863 28 C 10.001078 4.411828 12.147705 2.425106 10.003210 29 C 9.135348 4.951214 10.891640 2.425923 8.729874 30 C 10.085438 5.212708 12.075197 2.799659 9.806364 31 C 11.320529 6.617610 13.334542 4.228263 10.891886 32 H 4.797422 4.233919 4.856194 5.688926 5.924342 33 H 3.247619 3.774728 6.101612 4.628431 3.889821 34 H 2.645932 4.495238 5.140691 5.978565 4.132535 35 H 6.304370 4.871091 5.720387 4.863592 6.451911 36 H 5.961846 5.803234 4.323600 6.375075 6.415182 37 H 6.875979 4.698006 5.949082 5.370860 7.496778 38 H 3.671569 5.579662 5.076559 5.535324 3.129969 39 H 4.555887 7.206184 3.375134 7.309503 4.105548 40 H 4.635720 8.529860 2.164046 9.964691 5.930754 41 H 5.521435 9.389662 2.146654 9.745893 5.205950 42 H 1.080770 6.920717 4.803139 8.245176 3.149570 43 H 7.583069 1.081193 9.807264 2.945891 8.443053 44 H 3.134987 8.478669 5.778036 8.577873 1.081206 45 H 9.134321 2.739033 11.322260 2.164496 9.572887 46 H 7.321278 4.028630 8.747732 2.148060 6.998024 47 H 10.884314 5.077075 13.148075 3.409861 10.945903 48 H 9.437135 5.892749 11.026527 3.411013 8.802617 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134051 8.076502 7.512411 8.386172 33 H 5.729721 4.906784 6.823009 6.145837 7.004488 34 H 7.021977 6.424186 8.241438 7.736893 8.559452 35 H 6.187002 4.660400 7.124841 5.840988 6.979136 36 H 7.660836 6.339983 8.715108 7.573946 8.679941 37 H 6.510590 5.574464 7.607194 6.818745 7.744326 38 H 6.873966 5.161479 7.720614 6.237200 7.446357 39 H 8.703655 6.880744 9.574877 7.945431 9.240759 40 H 11.149291 10.189567 12.374645 11.513550 12.544633 41 H 11.132860 9.363530 12.047625 10.425978 11.728992 42 H 9.277110 8.527577 10.405621 9.741090 10.619142 43 H 2.927946 4.311007 4.259808 5.312152 5.292815 44 H 9.750285 8.194510 10.476592 9.039978 10.153742 45 H 1.085301 3.406871 2.133618 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784946 0.000000 33 H 8.319188 3.301866 0.000000 34 H 9.922295 2.578393 1.778530 0.000000 35 H 8.218455 3.061681 4.287977 4.726967 0.000000 36 H 9.954862 2.501473 4.742706 4.520644 1.775697 37 H 9.050283 2.484130 4.905698 4.855743 1.774315 38 H 8.611355 4.033207 2.565756 3.473827 3.486037 39 H 10.380498 4.308760 4.507652 4.621861 3.489771 40 H 13.894247 4.521066 6.126065 4.663046 6.454475 41 H 12.859138 5.806980 6.570257 6.160508 5.525870 42 H 11.902093 4.726166 3.641576 2.544433 6.711302 43 H 6.626892 5.172554 4.590392 5.260760 5.933796 44 H 11.144894 6.857484 4.779710 5.184143 7.047404 45 H 4.583157 6.842917 5.942483 7.045521 6.646685 46 H 4.597876 5.562339 4.407816 5.911563 3.817263 47 H 2.673530 8.957459 7.718435 9.087709 8.140897 48 H 2.673378 8.041149 6.631957 8.262813 6.066134 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982539 4.821386 0.000000 39 H 3.131077 4.670170 2.395803 0.000000 40 H 4.963712 6.182554 6.006875 4.954179 0.000000 41 H 4.503580 6.272917 4.732644 2.501317 4.303076 42 H 6.195779 7.015667 4.496994 5.225836 4.232029 43 H 6.849299 5.675189 6.556663 8.260942 9.374992 44 H 7.091290 8.242619 3.648784 4.462435 6.722092 45 H 7.969819 6.712242 7.409269 9.222955 11.206605 46 H 5.513233 4.975151 4.239856 5.852978 9.414991 47 H 9.700042 8.515754 8.756411 10.637370 13.289671 48 H 7.821459 7.238503 6.321567 7.909403 11.838711 41 42 43 44 45 41 H 0.000000 42 H 5.990830 0.000000 43 H 10.432558 7.585274 0.000000 44 H 5.411251 4.166685 9.274841 0.000000 45 H 11.589523 9.336319 2.281884 10.236927 0.000000 46 H 8.334113 7.931703 4.777183 7.398173 4.298749 47 H 13.104850 11.244266 4.716770 11.428435 2.459644 48 H 10.351439 10.132054 6.331951 8.992316 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628213 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3054734277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512085425 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1517 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2593. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 83. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001230 -0.000001661 -0.000001435 2 9 0.000000813 -0.000001184 0.000001091 3 9 -0.000000590 0.000000895 0.000002605 4 8 -0.000000544 0.000000711 0.000000490 5 7 0.000000420 -0.000000524 0.000002180 6 7 0.000000168 -0.000000162 -0.000001454 7 7 -0.000000182 0.000000324 0.000002577 8 7 0.000000220 -0.000000369 0.000003938 9 7 -0.000000749 0.000001144 -0.000003279 10 6 0.000000050 0.000000025 0.000000624 11 6 0.000000157 -0.000000185 -0.000000653 12 6 0.000000533 -0.000000717 0.000001197 13 6 -0.000000105 0.000000304 0.000001009 14 6 -0.000000367 0.000000532 -0.000001249 15 6 0.000000325 -0.000000632 -0.000000957 16 6 0.000000152 -0.000000349 0.000001324 17 6 -0.000000877 0.000001113 0.000001338 18 6 0.000000550 -0.000000702 -0.000001698 19 6 0.000000012 -0.000000159 0.000001750 20 6 -0.000000951 0.000001314 0.000001994 21 6 0.000000524 -0.000000909 0.000003114 22 6 0.000001071 -0.000001550 -0.000001810 23 6 -0.000000505 0.000000714 0.000002025 24 6 0.000000289 -0.000000300 -0.000002092 25 6 -0.000000102 0.000000090 0.000003598 26 6 0.000000584 -0.000000754 -0.000002709 27 6 -0.000000382 0.000000545 -0.000001868 28 6 0.000000270 -0.000000383 -0.000003021 29 6 -0.000000545 0.000000906 -0.000002104 30 6 -0.000000231 0.000000475 -0.000002743 31 6 -0.000000699 0.000000802 -0.000002946 32 1 0.000000500 -0.000000709 -0.000000552 33 1 0.000000529 -0.000000780 0.000000862 34 1 0.000000893 -0.000001327 0.000001066 35 1 -0.000000726 0.000001048 -0.000001273 36 1 -0.000000576 0.000000827 -0.000000875 37 1 -0.000000232 0.000000356 -0.000002027 38 1 -0.000000576 0.000000824 0.000001280 39 1 -0.000001117 0.000001585 0.000001312 40 1 0.000000441 -0.000000645 0.000001926 41 1 -0.000001403 0.000001977 0.000002206 42 1 0.000000969 -0.000001468 0.000003017 43 1 0.000001473 -0.000002065 -0.000002178 44 1 -0.000000547 0.000000728 0.000004103 45 1 0.000001017 -0.000001412 -0.000002942 46 1 -0.000000632 0.000000891 -0.000001400 47 1 0.000000553 -0.000000751 -0.000003444 48 1 -0.000001107 0.000001565 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000032 Search for a local minimum. Step number 268 out of a maximum of 270 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 268 DE= -9.09D-13 DEPred=-4.09D-11 R= 2.22D-02 Trust test= 2.22D-02 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.56740531D-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: 0.72010 0.27990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001238 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 3.30567 -0.00000 0.00000 -0.00000 0.00000 3.30567 R2 3.23638 0.00000 -0.00000 0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53721 -0.00000 -0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 0.00000 -0.00000 0.00000 -0.00000 2.66271 R6 1.84556 0.00000 -0.00000 0.00000 -0.00000 1.84556 R7 2.55267 0.00000 -0.00000 0.00000 0.00000 2.55267 R8 2.73014 0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 -0.00000 0.00000 2.53381 R10 2.45188 0.00000 -0.00000 0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 -0.00000 0.00000 2.59986 R12 2.50115 -0.00000 -0.00000 0.00000 -0.00000 2.50115 R13 2.50203 0.00000 -0.00000 0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 -0.00000 0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 0.00000 2.94148 R17 2.92866 0.00000 -0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 -0.00000 2.89073 R20 2.83983 -0.00000 -0.00000 0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 R22 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 0.00000 -0.00000 0.00000 0.00000 2.63685 R25 2.63783 0.00000 0.00000 -0.00000 0.00000 2.63783 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 0.00000 0.00000 -0.00000 0.00000 2.61880 R30 2.63048 -0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D124 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.904902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761140 -1.634584 2.626972 2 9 0 -3.562403 -1.015009 1.752415 3 9 0 -6.953957 -0.905618 -1.479338 4 8 0 -0.769885 0.274439 -1.204625 5 7 0 -2.137359 1.986085 0.763360 6 7 0 1.555960 -1.068994 0.257762 7 7 0 -1.854331 2.696426 -0.350197 8 7 0 -3.725121 3.485990 0.631388 9 7 0 8.612486 0.930530 -1.744904 10 6 0 -1.497534 -0.216569 -0.102426 11 6 0 -0.873330 -1.583181 0.304558 12 6 0 -1.380417 0.793587 1.067058 13 6 0 -2.971690 -0.418607 -0.466270 14 6 0 -0.802345 -2.536692 -0.889505 15 6 0 0.488941 -1.406928 0.914056 16 6 0 -3.934270 -0.801764 0.468426 17 6 0 -3.417880 -0.209594 -1.772299 18 6 0 2.655415 -0.964859 1.078217 19 6 0 -5.274555 -0.972024 0.160018 20 6 0 -4.752569 -0.369358 -2.133839 21 6 0 -3.259367 2.458852 1.324990 22 6 0 2.411237 -1.234790 2.402464 23 6 0 -5.660624 -0.748170 -1.155036 24 6 0 3.942459 -0.572230 0.492001 25 6 0 -2.835262 3.584360 -0.383835 26 6 0 5.139127 -0.645819 1.221787 27 6 0 3.981919 -0.108085 -0.832033 28 6 0 6.341866 -0.258877 0.652613 29 6 0 5.179309 0.280018 -1.412987 30 6 0 6.366939 0.207621 -0.670678 31 6 0 7.604554 0.605882 -1.262798 32 1 0 -1.531691 -2.009322 1.068486 33 1 0 -0.329691 1.063322 1.196414 34 1 0 -1.763223 0.383641 2.000272 35 1 0 -0.133370 -2.135598 -1.652294 36 1 0 -1.793935 -2.674852 -1.328525 37 1 0 -0.424941 -3.511903 -0.571106 38 1 0 -0.984562 1.224265 -1.279135 39 1 0 -2.686332 0.080455 -2.518305 40 1 0 -5.988808 -1.266231 0.920296 41 1 0 -5.089205 -0.205156 -3.151718 42 1 0 -3.685218 2.035945 2.223804 43 1 0 3.094480 -1.210494 3.240060 44 1 0 -2.900088 4.327753 -1.166249 45 1 0 5.136996 -1.019407 2.240760 46 1 0 3.056253 -0.054383 -1.394964 47 1 0 7.263713 -0.320119 1.221979 48 1 0 5.202766 0.640870 -2.436313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454408 0.000000 3 F 8.770171 4.686025 0.000000 4 O 4.546377 4.266722 6.301646 0.000000 5 N 4.998359 3.466344 6.049070 2.944942 0.000000 6 N 2.562184 5.332405 8.686938 3.058259 4.819725 7 N 5.870424 4.594914 6.344750 2.787848 1.350815 8 N 7.094306 4.641354 5.845234 4.734810 2.188177 9 N 9.345413 12.815782 15.676609 9.420787 11.088947 10 C 3.816017 2.888188 5.669500 1.409044 2.451662 11 C 2.840377 3.106481 6.373021 2.395639 3.814175 12 C 3.593830 2.915784 6.358912 2.408902 1.444730 13 C 4.998076 2.372172 4.137866 2.423515 2.826772 14 C 3.952707 4.112564 6.391450 2.828924 4.996973 15 C 1.749286 4.155699 7.834307 2.983361 4.293331 16 C 5.234480 1.353656 3.594868 3.737733 3.329861 17 C 6.232847 3.618451 3.615814 2.751076 3.590307 18 C 2.536819 6.254464 9.944075 4.298827 5.637189 19 C 6.553966 2.338598 2.347826 4.869083 4.353898 20 C 7.393720 4.115377 2.358400 4.140010 4.558639 21 C 5.883524 3.513151 5.730088 4.167509 1.340835 22 C 1.712617 6.012923 10.143155 5.040675 5.809512 23 C 7.505222 3.595414 1.342636 4.996750 4.854872 24 C 3.975863 7.622837 11.078321 5.079524 6.601727 25 C 7.016869 5.123133 6.190611 3.986861 2.087489 26 C 4.703081 8.725509 12.393799 6.453741 7.751408 27 C 4.966722 8.026125 10.984008 4.781714 6.661561 28 C 6.077430 9.993790 13.481186 7.369583 8.772079 29 C 6.285474 9.386927 12.191237 5.952844 7.821815 30 C 6.759674 10.293592 13.391769 7.157081 8.805821 31 C 8.184273 11.679886 14.638366 8.381198 10.045654 32 H 2.797567 2.362247 6.091842 3.311034 4.052556 33 H 3.242700 3.883172 7.410619 2.565365 2.075257 34 H 3.292171 2.292314 6.380721 3.357084 2.058581 35 H 4.400372 4.960447 6.932761 2.532556 5.180698 36 H 4.822501 3.921065 5.456992 3.124476 5.120377 37 H 3.893433 4.634318 7.088416 3.854441 5.911095 38 H 5.145694 4.566170 6.341148 0.976631 2.465988 39 H 6.426531 4.495174 4.501600 2.331556 3.834335 40 H 6.972104 2.577397 2.611474 5.841756 5.043396 41 H 8.346440 5.199761 2.600923 4.762112 5.370547 42 H 5.779743 3.089597 5.748974 4.832824 2.128672 43 H 2.449532 6.823885 11.105708 6.074007 6.612436 44 H 7.958805 6.123917 6.627220 4.579148 3.128667 45 H 4.435731 8.713096 12.650818 6.959594 8.008241 46 H 4.892908 7.391577 10.046692 3.844956 5.982933 47 H 6.781244 10.861354 14.483854 8.413120 9.690669 48 H 7.109331 9.854723 12.292002 6.109328 8.119418 6 7 8 9 10 6 N 0.000000 7 N 5.116453 0.000000 8 N 6.984074 2.255388 0.000000 9 N 7.602849 10.705973 12.821610 0.000000 10 C 3.190641 2.945206 4.382872 10.306603 0.000000 11 C 2.483552 4.439156 5.825464 10.024956 1.556565 12 C 3.570221 2.419505 3.596732 10.381907 1.549781 13 C 4.631074 3.311404 4.125335 11.732357 1.531776 14 C 3.005323 5.364984 6.865015 10.069378 2.546714 15 C 1.297479 4.891500 6.463657 8.861476 2.529085 16 C 5.500766 4.151340 4.295944 12.857712 2.570216 17 C 5.440478 3.593329 4.419214 12.084301 2.544849 18 C 1.375787 5.981906 7.792365 6.859242 4.381876 19 C 6.831903 5.041406 4.743082 14.145612 3.860762 20 C 6.782831 4.580414 4.854466 13.433751 3.839953 21 C 6.063996 2.199277 1.324018 12.357220 3.507057 22 C 2.314894 6.420801 7.942126 7.768189 4.752866 23 C 7.360572 5.196236 4.986541 14.383589 4.326882 24 C 2.448881 6.707920 8.676425 5.391770 5.483918 25 C 6.430256 1.323549 1.353589 11.829888 4.039278 26 C 3.734636 7.908868 9.797719 4.832220 6.781081 27 C 2.827768 6.493017 8.628873 4.832619 5.528878 28 C 4.870019 8.770239 10.740982 3.509771 7.875789 29 C 4.211875 7.512699 9.682283 3.509991 6.822345 30 C 5.063325 8.595705 10.690779 2.592111 7.896377 31 C 6.457771 9.730043 11.842487 1.163507 9.212540 32 H 3.327924 4.925528 5.933013 10.929877 2.141533 33 H 2.997252 2.717272 4.209218 9.414431 2.165401 34 H 4.020381 3.298785 3.917583 11.044490 2.202767 35 H 2.764018 5.292034 7.051109 9.268209 2.818813 36 H 4.039417 5.459982 6.747349 11.021150 2.763029 37 H 3.252507 6.374583 7.829922 10.138446 3.497047 38 H 3.751712 1.945940 4.034373 9.612832 1.929712 39 H 5.198541 3.498031 4.753664 11.357115 2.708863 40 H 7.576370 5.866064 5.271751 15.004227 4.724331 41 H 7.518577 5.170310 5.458679 13.820465 4.711520 42 H 6.401243 3.227051 2.154068 12.969429 3.907828 43 H 3.358744 7.255667 8.681537 7.738361 5.765994 44 H 7.142063 2.102564 2.149592 12.017293 4.873371 45 H 4.093721 8.330614 10.071037 5.636205 7.081811 46 H 2.451901 5.724712 7.913746 5.653692 4.736447 47 H 5.836862 9.731907 11.644300 3.490803 8.861388 48 H 4.845706 7.640669 9.859648 3.491151 7.146765 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520619 2.520448 0.000000 14 C 1.529708 3.905517 3.061285 0.000000 15 C 1.502776 2.891396 3.854613 2.489301 0.000000 16 C 3.163356 3.070125 1.395359 3.829218 4.486602 17 C 3.560170 3.635873 1.395881 3.610503 4.890128 18 C 3.665094 4.402295 5.860729 4.277698 2.217202 19 C 4.445806 4.370859 2.449836 4.852870 5.828859 20 C 4.740004 4.792659 2.440234 4.674395 6.151393 21 C 4.803383 2.523903 3.401638 5.991361 5.400271 22 C 3.912923 4.502695 6.153998 4.781121 2.437255 23 C 5.074036 5.063090 2.795242 5.183839 6.521675 24 C 4.924325 5.525319 6.981929 5.317973 3.577938 25 C 5.570148 3.465556 4.006139 6.469601 6.135780 26 C 6.153828 6.678345 8.287733 6.582860 4.722099 27 C 5.200114 5.759706 6.970142 5.365689 4.115424 28 C 7.343975 7.804684 9.381883 7.655476 5.970184 29 C 6.561700 7.031670 8.235480 6.632351 5.500952 30 C 7.521938 7.961445 9.361833 7.679699 6.298334 31 C 8.895118 9.284028 10.655561 8.982822 7.708570 32 H 1.094815 2.806988 2.638076 2.154946 2.114162 33 H 2.845159 1.092482 3.455545 4.187429 2.617636 34 H 2.745131 1.088800 2.861438 4.219294 3.075425 35 H 2.163787 4.186899 3.522893 1.090986 2.739413 36 H 2.169382 4.235550 2.687235 1.093196 3.442139 37 H 2.165134 4.704652 4.008166 1.093090 2.733461 38 H 3.225246 2.418017 2.703416 3.785474 3.728870 39 H 3.744759 3.881855 2.131042 3.612735 4.906706 40 H 5.162142 5.049916 3.426957 5.638160 6.479280 41 H 5.623025 5.705319 3.426524 5.378740 7.006461 42 H 4.968731 2.862450 3.710855 6.238001 5.567082 43 H 4.949706 5.363114 7.152789 5.830725 3.498245 44 H 6.419515 4.448302 4.798232 7.183155 6.978520 45 H 6.339616 6.865944 8.569699 6.883057 4.849199 46 H 4.546122 5.144380 6.109928 4.615856 3.708375 47 H 8.285436 8.716956 10.374167 8.627447 6.868297 48 H 7.026928 7.458903 8.474980 6.967846 6.135030 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619849 6.751354 0.000000 19 C 1.385810 2.786107 7.982955 0.000000 20 C 2.761951 1.391988 8.096305 2.428467 0.000000 21 C 3.438141 4.091324 6.838665 4.145968 4.710830 22 C 6.647817 7.242809 1.373359 8.010556 8.523329 23 C 2.370400 2.387672 8.613413 1.388713 1.387846 24 C 7.880108 7.709289 1.467750 9.231652 9.085136 25 C 4.601331 4.081833 7.278773 5.196783 4.729742 26 C 9.105954 9.076189 2.508231 10.472752 10.449034 27 C 8.052231 7.459988 2.478453 9.349485 8.834831 28 C 10.292114 10.056603 3.777495 11.648710 11.439537 29 C 9.368420 8.618612 3.758438 10.645432 9.979154 30 C 10.413036 9.855471 4.267171 11.730558 11.230191 31 C 11.752577 11.064296 5.695749 13.053186 12.426114 32 H 2.755115 3.855747 4.315420 3.988776 4.828915 33 H 4.123288 4.468835 3.610865 5.446874 5.718829 34 H 2.909499 4.161984 4.710945 4.189728 5.156944 35 H 4.552297 3.809449 4.074756 5.574062 4.968752 36 H 3.364302 2.985235 5.339775 4.150916 3.836320 37 H 4.554214 4.615819 4.323921 5.523068 5.571901 38 H 3.982404 2.867089 4.857860 5.029800 4.179478 39 H 3.355029 1.084350 6.523950 3.870403 2.149297 40 H 2.154308 3.869913 8.650917 1.083854 3.414734 41 H 3.846461 2.167060 8.857124 3.404414 1.084604 42 H 3.346037 4.591596 7.107800 3.979081 5.090556 43 H 7.566528 8.278670 2.219612 8.921002 9.547904 44 H 5.482120 4.606835 7.994560 5.956904 5.141086 45 H 9.245344 9.484004 2.740934 10.617538 10.833428 46 H 7.273116 6.486977 2.665757 8.524224 7.850022 47 H 11.233639 11.093887 4.655401 12.600036 12.476176 48 H 9.695573 8.687907 4.628098 10.914056 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852714 0.000000 23 C 4.711852 8.834452 0.000000 24 C 7.857965 2.536434 9.744890 0.000000 25 C 2.089669 7.649407 5.229553 7.998864 0.000000 26 C 8.954570 3.030226 11.058679 1.403573 9.168605 27 C 7.979858 3.768087 9.669160 1.403586 7.765887 28 C 10.001090 4.411828 12.147705 2.425106 10.003218 29 C 9.135376 4.951215 10.891641 2.425923 8.729902 30 C 10.085459 5.212709 12.075197 2.799659 9.806383 31 C 11.320553 6.617611 13.334542 4.228263 10.891909 32 H 4.797420 4.233920 4.856196 5.688926 5.924341 33 H 3.247620 3.774727 6.101611 4.628444 3.889821 34 H 2.645932 4.495241 5.140690 5.978576 4.132535 35 H 6.304368 4.871092 5.720381 4.863589 6.451909 36 H 5.961841 5.803234 4.323596 6.375072 6.415180 37 H 6.875977 4.698007 5.949081 5.370853 7.496777 38 H 3.671568 5.579657 5.076560 5.535327 3.129968 39 H 4.555882 7.206181 3.375134 7.309501 4.105544 40 H 4.635717 8.529863 2.164046 9.964695 5.930754 41 H 5.521428 9.389661 2.146654 9.745891 5.205945 42 H 1.080770 6.920722 4.803132 8.245190 3.149570 43 H 7.583071 1.081193 9.807265 2.945892 8.443050 44 H 3.134987 8.478666 5.778034 8.577883 1.081206 45 H 9.134321 2.739032 11.322260 2.164496 9.572882 46 H 7.321308 4.028631 8.747734 2.148060 6.998056 47 H 10.884323 5.077075 13.148076 3.409861 10.945907 48 H 9.437169 5.892750 11.026529 3.411013 8.802653 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430771 0.000000 30 C 2.411909 2.411229 1.403335 1.402401 0.000000 31 C 3.717290 3.717364 2.451732 2.451644 1.428604 32 H 6.810466 6.134050 8.076503 7.512410 8.386172 33 H 5.729727 4.906809 6.823019 6.145862 7.004506 34 H 7.021984 6.424204 8.241448 7.736913 8.559468 35 H 6.187003 4.660390 7.124840 5.840978 6.979130 36 H 7.660837 6.339975 8.715107 7.573937 8.679935 37 H 6.510589 5.574448 7.607190 6.818728 7.744314 38 H 6.873964 5.161491 7.720615 6.237213 7.446364 39 H 8.703653 6.880744 9.574875 7.945431 9.240758 40 H 11.149294 10.189571 12.374649 11.513555 12.544637 41 H 11.132858 9.363528 12.047622 10.425976 11.728989 42 H 9.277120 8.527601 10.405635 9.741117 10.619164 43 H 2.927945 4.311009 4.259808 5.312154 5.292817 44 H 9.750288 8.194534 10.476600 9.040006 10.153761 45 H 1.085301 3.406871 2.133618 3.878164 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149405 3.877382 1.085232 3.412909 2.159829 48 H 3.878313 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784945 0.000000 33 H 8.319208 3.301865 0.000000 34 H 9.922312 2.578392 1.778530 0.000000 35 H 8.218448 3.061681 4.287980 4.726968 0.000000 36 H 9.954855 2.501472 4.742707 4.520643 1.775697 37 H 9.050270 2.484131 4.905699 4.855744 1.774315 38 H 8.611363 4.033207 2.565755 3.473827 3.486038 39 H 10.380497 4.308762 4.507652 4.621860 3.489769 40 H 13.894251 4.521066 6.126065 4.663046 6.454470 41 H 12.859135 5.806983 6.570257 6.160507 5.525866 42 H 11.902118 4.726164 3.641577 2.544433 6.711299 43 H 6.626894 5.172554 4.590389 5.260762 5.933798 44 H 11.144917 6.857483 4.779710 5.184143 7.047403 45 H 4.583157 6.842918 5.942481 7.045523 6.646690 46 H 4.597876 5.562338 4.407848 5.911585 3.817246 47 H 2.673530 8.957460 7.718441 9.087716 8.140899 48 H 2.673378 8.041147 6.631987 8.262836 6.066119 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982542 4.821386 0.000000 39 H 3.131081 4.670172 2.395802 0.000000 40 H 4.963705 6.182551 6.006876 4.954179 0.000000 41 H 4.503581 6.272917 4.732644 2.501317 4.303076 42 H 6.195773 7.015664 4.496993 5.225831 4.232024 43 H 6.849300 5.675191 6.556657 8.260939 9.374995 44 H 7.091290 8.242618 3.648784 4.462431 6.722092 45 H 7.969824 6.712247 7.409263 9.222952 11.206608 46 H 5.513220 4.975128 4.239875 5.852979 9.414995 47 H 9.700042 8.515752 8.756410 10.637367 13.289675 48 H 7.821447 7.238481 6.321585 7.909403 11.838716 41 42 43 44 45 41 H 0.000000 42 H 5.990822 0.000000 43 H 10.432557 7.585278 0.000000 44 H 5.411246 4.166686 9.274836 0.000000 45 H 11.589522 9.336322 2.281881 10.236921 0.000000 46 H 8.334111 7.931732 4.777185 7.398204 4.298749 47 H 13.104847 11.244277 4.716770 11.428438 2.459643 48 H 10.351437 10.132086 6.331953 8.992353 4.963452 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628212 0.0601982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3052913559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2510264588 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2726 1977. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001116 -0.000001712 -0.000001399 2 9 0.000000753 -0.000001137 0.000000877 3 9 -0.000000721 0.000000884 0.000002568 4 8 -0.000000564 0.000000732 0.000000483 5 7 0.000000291 -0.000000616 0.000002407 6 7 0.000000164 -0.000000148 -0.000001279 7 7 -0.000000127 0.000000127 0.000002618 8 7 0.000000391 -0.000000391 0.000003901 9 7 -0.000000813 0.000001157 -0.000003246 10 6 0.000000002 -0.000000024 0.000000612 11 6 0.000000143 -0.000000137 -0.000000538 12 6 0.000000500 -0.000000629 0.000001147 13 6 -0.000000269 0.000000256 0.000001064 14 6 -0.000000370 0.000000503 -0.000001255 15 6 0.000000533 -0.000000599 -0.000001067 16 6 0.000000251 -0.000000357 0.000001387 17 6 -0.000000757 0.000001096 0.000001483 18 6 0.000000343 -0.000000719 -0.000001908 19 6 0.000000182 -0.000000142 0.000001861 20 6 -0.000000962 0.000001329 0.000001897 21 6 0.000000713 -0.000000912 0.000002955 22 6 0.000001158 -0.000001536 -0.000001839 23 6 -0.000000473 0.000000717 0.000002067 24 6 0.000000254 -0.000000301 -0.000002112 25 6 -0.000000428 0.000000332 0.000003645 26 6 0.000000613 -0.000000779 -0.000002691 27 6 -0.000000377 0.000000574 -0.000001897 28 6 0.000000275 -0.000000446 -0.000002887 29 6 -0.000000713 0.000000909 -0.000002129 30 6 -0.000000337 0.000000461 -0.000002730 31 6 -0.000000444 0.000000857 -0.000003064 32 1 0.000000519 -0.000000703 -0.000000583 33 1 0.000000538 -0.000000775 0.000000871 34 1 0.000000901 -0.000001322 0.000001041 35 1 -0.000000716 0.000001052 -0.000001281 36 1 -0.000000576 0.000000827 -0.000000879 37 1 -0.000000232 0.000000351 -0.000002028 38 1 -0.000000557 0.000000804 0.000001261 39 1 -0.000001107 0.000001580 0.000001290 40 1 0.000000419 -0.000000637 0.000001916 41 1 -0.000001419 0.000001974 0.000002180 42 1 0.000000999 -0.000001436 0.000002974 43 1 0.000001509 -0.000002065 -0.000002124 44 1 -0.000000519 0.000000704 0.000004101 45 1 0.000001016 -0.000001431 -0.000002943 46 1 -0.000000593 0.000000897 -0.000001364 47 1 0.000000580 -0.000000756 -0.000003453 48 1 -0.000001088 0.000001587 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000032 Search for a local minimum. Step number 269 out of a maximum of 270 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 269 DE= 1.46D-11 DEPred=-4.90D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.39098584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 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 3.30567 -0.00000 0.00000 -0.00000 -0.00000 3.30567 R2 3.23638 0.00000 0.00000 0.00000 0.00000 3.23638 R3 2.55804 -0.00000 0.00000 -0.00000 -0.00000 2.55804 R4 2.53721 0.00000 0.00000 0.00000 0.00000 2.53722 R5 2.66271 0.00000 0.00000 0.00000 0.00000 2.66271 R6 1.84556 0.00000 0.00000 0.00000 0.00000 1.84557 R7 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R8 2.73014 -0.00000 0.00000 -0.00000 -0.00000 2.73014 R9 2.53381 -0.00000 0.00000 -0.00000 -0.00000 2.53381 R10 2.45188 -0.00000 0.00000 0.00000 0.00000 2.45188 R11 2.59986 -0.00000 0.00000 -0.00000 -0.00000 2.59986 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.50203 0.00000 0.00000 0.00000 0.00000 2.50203 R14 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R15 2.19871 -0.00000 0.00000 -0.00000 -0.00000 2.19871 R16 2.94148 -0.00000 0.00000 -0.00000 -0.00000 2.94148 R17 2.92866 0.00000 0.00000 0.00000 0.00000 2.92866 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 0.00000 0.00000 0.00000 2.89073 R20 2.83983 -0.00000 0.00000 0.00000 0.00000 2.83983 R21 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R22 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 R23 2.05753 -0.00000 0.00000 -0.00000 -0.00000 2.05753 R24 2.63685 -0.00000 0.00000 0.00000 0.00000 2.63685 R25 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63783 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 0.00000 0.00000 0.00000 0.00000 2.59527 R33 2.77364 0.00000 0.00000 0.00000 0.00000 2.77365 R34 2.62429 0.00000 0.00000 0.00000 0.00000 2.62429 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62265 0.00000 0.00000 -0.00000 -0.00000 2.62265 R37 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65239 0.00000 0.00000 0.00000 0.00000 2.65239 R42 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R43 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R44 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R45 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R46 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R47 2.65192 0.00000 0.00000 0.00000 0.00000 2.65192 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.85987 0.00000 0.00000 -0.00000 -0.00000 1.85987 A3 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A4 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26713 0.00000 0.00000 0.00000 0.00000 2.26713 A6 1.95548 -0.00000 0.00000 -0.00000 -0.00000 1.95548 A7 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A8 1.79059 0.00000 0.00000 0.00000 0.00000 1.79059 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A10 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A11 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93601 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A14 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A15 1.94097 -0.00000 0.00000 0.00000 0.00000 1.94097 A16 1.94614 0.00000 0.00000 0.00000 0.00000 1.94614 A17 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A18 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A19 1.90705 0.00000 0.00000 -0.00000 -0.00000 1.90705 A20 1.88364 -0.00000 0.00000 -0.00000 -0.00000 1.88364 A21 1.91749 0.00000 0.00000 0.00000 0.00000 1.91749 A22 1.90181 -0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A24 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A27 2.14242 0.00000 0.00000 0.00000 0.00000 2.14242 A28 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A29 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A30 1.92309 -0.00000 0.00000 -0.00000 -0.00000 1.92309 A31 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 A33 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A34 1.89647 0.00000 0.00000 0.00000 0.00000 1.89647 A35 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A36 1.98366 0.00000 0.00000 0.00000 0.00000 1.98366 A37 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A38 2.17838 0.00000 0.00000 -0.00000 -0.00000 2.17838 A39 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 A40 2.04590 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25263 A60 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A64 2.08274 0.00000 0.00000 -0.00000 -0.00000 2.08274 A65 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A66 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A67 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12245 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A71 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A72 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A73 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A74 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A75 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A76 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A77 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A79 2.10234 0.00000 0.00000 -0.00000 -0.00000 2.10234 A80 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A81 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A82 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A83 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12621 -0.00000 0.00000 -0.00000 -0.00000 -3.12621 D3 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D4 3.12614 -0.00000 0.00000 -0.00000 -0.00000 3.12613 D5 -2.85269 0.00000 0.00000 0.00000 0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 0.00000 0.00000 -0.76817 D7 1.34184 0.00000 0.00000 0.00000 0.00000 1.34184 D8 3.00595 0.00000 0.00000 0.00001 0.00001 3.00596 D9 0.01325 0.00000 0.00000 -0.00000 -0.00000 0.01324 D10 -1.01196 0.00000 0.00000 0.00001 0.00001 -1.01196 D11 1.06779 0.00000 0.00000 0.00001 0.00001 1.06780 D12 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D13 1.94645 0.00000 0.00000 0.00002 0.00002 1.94647 D14 -2.25698 0.00000 0.00000 0.00002 0.00002 -2.25697 D15 -0.18901 0.00000 0.00000 0.00002 0.00002 -0.18899 D16 -0.02051 -0.00000 0.00000 -0.00000 -0.00000 -0.02051 D17 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D18 -2.99359 -0.00000 0.00000 -0.00001 -0.00001 -2.99360 D19 0.15651 -0.00000 0.00000 -0.00001 -0.00001 0.15651 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D22 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D23 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D24 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D25 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D26 0.01776 0.00000 0.00000 0.00000 0.00000 0.01776 D27 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D30 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0.00000 0.00000 0.00000 -3.05633 D49 0.07415 -0.00000 0.00000 0.00000 0.00000 0.07415 D50 1.15649 0.00000 0.00000 0.00000 0.00000 1.15649 D51 -1.99621 0.00000 0.00000 0.00000 0.00000 -1.99621 D52 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D53 2.17548 0.00000 0.00000 0.00000 0.00000 2.17548 D54 1.11581 -0.00000 0.00000 0.00000 0.00000 1.11581 D55 -0.98269 -0.00000 0.00000 0.00000 0.00000 -0.98268 D56 -3.07510 -0.00000 0.00000 0.00000 0.00000 -3.07509 D57 -1.05331 -0.00000 0.00000 0.00000 0.00000 -1.05331 D58 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D59 1.03897 -0.00000 0.00000 0.00000 0.00000 1.03897 D60 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D61 1.06300 0.00000 0.00000 0.00001 0.00001 1.06300 D62 -1.02941 0.00000 0.00000 0.00001 0.00001 -1.02941 D63 1.87955 0.00000 0.00000 0.00002 0.00002 1.87958 D64 -1.25062 0.00000 0.00000 0.00002 0.00002 -1.25059 D65 -2.23748 0.00000 0.00000 0.00002 0.00002 -2.23746 D66 0.91553 0.00000 0.00000 0.00002 0.00002 0.91556 D67 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-0.00000 -0.00000 0.00299 D86 -3.12633 0.00000 0.00000 0.00000 0.00000 -3.12633 D87 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13042 D88 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D89 -2.96712 0.00000 0.00000 0.00002 0.00002 -2.96710 D90 0.17655 0.00000 0.00000 0.00002 0.00002 0.17657 D91 0.18917 0.00000 0.00000 0.00002 0.00002 0.18919 D92 -2.95035 0.00000 0.00000 0.00002 0.00002 -2.95032 D93 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D100 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D101 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13161 D102 0.02265 0.00000 0.00000 0.00000 0.00000 0.02265 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D105 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D106 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D109 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12483 0.00000 0.00000 -0.00000 -0.00000 3.12482 D112 -0.01050 -0.00000 0.00000 -0.00000 -0.00000 -0.01050 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D115 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D116 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D117 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D118 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D119 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D120 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.614758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634627 2.626965 2 9 0 -3.562397 -1.014988 1.752426 3 9 0 -6.953971 -0.905600 -1.479304 4 8 0 -0.769888 0.274406 -1.204649 5 7 0 -2.137331 1.986084 0.763332 6 7 0 1.555953 -1.069001 0.257762 7 7 0 -1.854309 2.696410 -0.350237 8 7 0 -3.725068 3.486016 0.631372 9 7 0 8.612464 0.930605 -1.744874 10 6 0 -1.497532 -0.216585 -0.102439 11 6 0 -0.873336 -1.583197 0.304556 12 6 0 -1.380399 0.793581 1.067035 13 6 0 -2.971693 -0.418615 -0.466270 14 6 0 -0.802356 -2.536718 -0.889500 15 6 0 0.488935 -1.406947 0.914054 16 6 0 -3.934270 -0.801753 0.468438 17 6 0 -3.417890 -0.209614 -1.772298 18 6 0 2.655408 -0.964876 1.078216 19 6 0 -5.274559 -0.972004 0.160040 20 6 0 -4.752583 -0.369368 -2.133827 21 6 0 -3.259321 2.458876 1.324976 22 6 0 2.411234 -1.234826 2.402460 23 6 0 -5.660634 -0.748161 -1.155013 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835226 3.584360 -0.383868 26 6 0 5.139122 -0.645849 1.221781 27 6 0 3.981902 -0.108038 -0.832013 28 6 0 6.341857 -0.258889 0.652614 29 6 0 5.179289 0.280083 -1.412960 30 6 0 6.366923 0.207657 -0.670661 31 6 0 7.604536 0.605938 -1.262773 32 1 0 -1.531699 -2.009329 1.068487 33 1 0 -0.329669 1.063307 1.196383 34 1 0 -1.763203 0.383646 2.000254 35 1 0 -0.133374 -2.135636 -1.652289 36 1 0 -1.793945 -2.674873 -1.328522 37 1 0 -0.424962 -3.511930 -0.571092 38 1 0 -0.984558 1.224233 -1.279166 39 1 0 -2.686344 0.080420 -2.518312 40 1 0 -5.988809 -1.266196 0.920327 41 1 0 -5.089225 -0.205175 -3.151706 42 1 0 -3.685165 2.035986 2.223800 43 1 0 3.094479 -1.210538 3.240054 44 1 0 -2.900051 4.327746 -1.166288 45 1 0 5.136995 -1.019477 2.240740 46 1 0 3.056233 -0.054314 -1.394936 47 1 0 7.263708 -0.320154 1.221971 48 1 0 5.202740 0.640973 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546396 4.266724 6.301645 0.000000 5 N 4.998379 3.466345 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686939 3.058255 4.819698 7 N 5.870449 4.594913 6.344748 2.787847 1.350815 8 N 7.094323 4.641364 5.845260 4.734818 2.188177 9 N 9.345411 12.815758 15.676609 9.420773 11.088879 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593850 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391462 2.828921 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293326 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615815 2.751075 3.590312 18 C 2.536819 6.254452 9.944074 4.298831 5.637168 19 C 6.553962 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883539 3.513161 5.730107 4.167516 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078320 5.079523 6.601691 25 C 7.016892 5.123137 6.190621 3.986866 2.087490 26 C 4.703081 8.725496 12.393798 6.453746 7.751388 27 C 4.966722 8.026102 10.984007 4.781697 6.661493 28 C 6.077429 9.993774 13.481186 7.369583 8.772047 29 C 6.285473 9.386903 12.191237 5.952826 7.821740 30 C 6.759673 10.293571 13.391769 7.157072 8.805764 31 C 8.184271 11.679863 14.638366 8.381186 10.045590 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242726 3.883172 7.410620 2.565368 2.075257 34 H 3.292186 2.292312 6.380718 3.357084 2.058581 35 H 4.400361 4.960457 6.932782 2.532555 5.180699 36 H 4.822493 3.921081 5.457007 3.124465 5.120379 37 H 3.893413 4.634323 7.088425 3.854440 5.911095 38 H 5.145716 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972097 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779754 3.089613 5.749001 4.832832 2.128672 43 H 2.449533 6.823875 11.105705 6.074025 6.612441 44 H 7.958830 6.123920 6.627229 4.579152 3.128668 45 H 4.435731 8.713087 12.650816 6.959605 8.008242 46 H 4.892907 7.391551 10.046690 3.844927 5.982846 47 H 6.781244 10.861341 14.483855 8.413124 9.690646 48 H 7.109330 9.854696 12.292002 6.109301 8.119326 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984049 2.255387 0.000000 9 N 7.602850 10.705906 12.821520 0.000000 10 C 3.190631 2.945205 4.382881 10.306583 0.000000 11 C 2.483552 4.439155 5.825471 10.024957 1.556565 12 C 3.570195 2.419505 3.596733 10.381854 1.549781 13 C 4.631069 3.311403 4.125353 11.732344 1.531777 14 C 3.005332 5.364983 6.865029 10.069400 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295960 12.857696 2.570217 17 C 5.440478 3.593329 4.419238 12.084298 2.544848 18 C 1.375787 5.981893 7.792341 6.859242 4.381871 19 C 6.831899 5.041403 4.743102 14.145600 3.860762 20 C 6.782832 4.580413 4.854493 13.433752 3.839953 21 C 6.063969 2.199276 1.324018 12.357138 3.507065 22 C 2.314894 6.420811 7.942122 7.768187 4.752871 23 C 7.360571 5.196233 4.986566 14.383585 4.326882 24 C 2.448881 6.707890 8.676382 5.391769 5.483907 25 C 6.430234 1.323550 1.353589 11.829808 4.039283 26 C 3.734634 7.908856 9.797691 4.832220 6.781076 27 C 2.827771 6.492950 8.628795 4.832618 5.528856 28 C 4.870018 8.770214 10.740938 3.509772 7.875780 29 C 4.211877 7.512624 9.682194 3.509990 6.822322 30 C 5.063325 8.595651 10.690707 2.592111 7.896360 31 C 6.457771 9.729982 11.842405 1.163507 9.212522 32 H 3.327925 4.925528 5.933022 10.929879 2.141533 33 H 2.997218 2.717275 4.209215 9.414368 2.165402 34 H 4.020355 3.298785 3.917583 11.044438 2.202765 35 H 2.764024 5.292034 7.051124 9.268229 2.818815 36 H 4.039423 5.459978 6.747368 11.021169 2.763027 37 H 3.252526 6.374581 7.829934 10.138488 3.497047 38 H 3.751701 1.945940 4.034379 9.612800 1.929712 39 H 5.198542 3.498033 4.753686 11.357116 2.708861 40 H 7.576365 5.866061 5.271768 15.004213 4.724331 41 H 7.518581 5.170310 5.458708 13.820472 4.711520 42 H 6.401216 3.227051 2.154067 12.969345 3.907839 43 H 3.358744 7.255683 8.681536 7.738356 5.766001 44 H 7.142042 2.102564 2.149592 12.017210 4.873375 45 H 4.093717 8.330624 10.071032 5.636206 7.081812 46 H 2.451906 5.724622 7.913653 5.653691 4.736418 47 H 5.836861 9.731893 11.644266 3.490803 8.861383 48 H 4.845709 7.640571 9.859538 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610508 4.890130 18 C 3.665093 4.402276 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449835 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674404 6.151395 21 C 4.803388 2.523904 3.401654 5.991372 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183851 6.521675 24 C 4.924325 5.525288 6.981923 5.317983 3.577938 25 C 5.570151 3.465558 4.006149 6.469608 6.135780 26 C 6.153826 6.678327 8.287730 6.582860 4.722097 27 C 5.200117 5.759649 6.970129 5.365716 4.115426 28 C 7.343974 7.804657 9.381878 7.655482 5.970183 29 C 6.561703 7.031611 8.235466 6.632379 5.500953 30 C 7.521939 7.961400 9.361823 7.679717 6.298334 31 C 8.895119 9.283979 10.655550 8.982842 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617629 34 H 2.745128 1.088800 2.861435 4.219293 3.075416 35 H 2.163787 4.186897 3.522905 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623025 5.705321 3.426524 5.378747 7.006464 42 H 4.968739 2.862451 3.710875 6.238017 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798240 7.183162 6.978521 45 H 6.339611 6.865943 8.569699 6.883045 4.849195 46 H 4.546126 5.144309 6.109912 4.615897 3.708378 47 H 8.285434 8.716937 10.374164 8.627448 6.868295 48 H 7.026933 7.458832 8.474963 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385809 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438156 4.091343 6.838639 4.145985 4.710851 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709290 1.467750 9.231644 9.085138 25 C 4.601338 4.081847 7.278757 5.196790 4.729755 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052216 7.459984 2.478454 9.349474 8.834831 28 C 10.292104 10.056604 3.777494 11.648703 11.439540 29 C 9.368403 8.618608 3.758438 10.645421 9.979154 30 C 10.413022 9.855470 4.267171 11.730548 11.230193 31 C 11.752562 11.064294 5.695749 13.053175 12.426116 32 H 2.755112 3.855742 4.315419 3.988773 4.828910 33 H 4.123288 4.468837 3.610841 5.446873 5.718831 34 H 2.909495 4.161982 4.710922 4.189725 5.156942 35 H 4.552311 3.809463 4.074757 5.574079 4.968770 36 H 3.364318 2.985236 5.339778 4.150934 3.836327 37 H 4.554220 4.615821 4.323931 5.523076 5.571906 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346059 4.591618 7.107770 3.979106 5.090582 43 H 7.566523 8.278676 2.219612 8.920996 9.547908 44 H 5.482125 4.606847 7.994546 5.956910 5.141098 45 H 9.245339 9.484008 2.740933 10.617533 10.833431 46 H 7.273098 6.486970 2.665758 8.524212 7.850021 47 H 11.233631 11.093890 4.655401 12.600029 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711872 8.834450 0.000000 24 C 7.857922 2.536434 9.744888 0.000000 25 C 2.089669 7.649413 5.229563 7.998829 0.000000 26 C 8.954541 3.030226 11.058678 1.403574 9.168588 27 C 7.979784 3.768086 9.669156 1.403586 7.765814 28 C 10.001047 4.411827 12.147704 2.425106 10.003185 29 C 9.135292 4.951213 10.891637 2.425923 8.729818 30 C 10.085391 5.212707 12.075195 2.799659 9.806320 31 C 11.320477 6.617608 13.334539 4.228263 10.891836 32 H 4.797428 4.233918 4.856192 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628404 3.889822 34 H 2.645931 4.495235 5.140688 5.978543 4.132535 35 H 6.304379 4.871086 5.720401 4.863596 6.451918 36 H 5.961858 5.803231 4.323611 6.375080 6.415188 37 H 6.875986 4.698002 5.949088 5.370874 7.496783 38 H 3.671572 5.579672 5.076559 5.535316 3.129973 39 H 4.555898 7.206190 3.375134 7.309505 4.105558 40 H 4.635732 8.529855 2.164046 9.964685 5.930760 41 H 5.521449 9.389666 2.146654 9.745897 5.205960 42 H 1.080770 6.920709 4.803159 8.245144 3.149570 43 H 7.583066 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778043 8.577850 1.081206 45 H 9.134313 2.739033 11.322259 2.164496 9.572888 46 H 7.321220 4.028629 8.747729 2.148060 6.997963 47 H 10.884289 5.077075 13.148075 3.409861 10.945886 48 H 9.437068 5.892748 11.026524 3.411013 8.802545 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729706 4.906738 6.822987 6.145789 7.004451 34 H 7.021963 6.424151 8.241419 7.736857 8.559422 35 H 6.186999 4.660418 7.124842 5.841007 6.979146 36 H 7.660836 6.339997 8.715111 7.573961 8.679950 37 H 6.510595 5.574496 7.607205 6.818778 7.744349 38 H 6.873965 5.161454 7.720608 6.237173 7.446339 39 H 8.703659 6.880743 9.574880 7.945430 9.240760 40 H 11.149285 10.189558 12.374639 11.513541 12.544625 41 H 11.132864 9.363533 12.047630 10.425982 11.728996 42 H 9.277086 8.527529 10.405588 9.741035 10.619094 43 H 2.927946 4.311004 4.259806 5.312149 5.292812 44 H 9.750273 8.194461 10.476569 9.039920 10.153698 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319149 3.301867 0.000000 34 H 9.922262 2.578393 1.778530 0.000000 35 H 8.218467 3.061681 4.287971 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520645 1.775697 37 H 9.050309 2.484129 4.905695 4.855741 1.774315 38 H 8.611334 4.033207 2.565759 3.473827 3.486037 39 H 10.380499 4.308756 4.507654 4.621858 3.489780 40 H 13.894238 4.521065 6.126064 4.663043 6.454487 41 H 12.859142 5.806977 6.570259 6.160506 5.525884 42 H 11.902041 4.726176 3.641572 2.544433 6.711313 43 H 6.626889 5.172553 4.590398 5.260760 5.933790 44 H 11.144842 6.857486 4.779712 5.184144 7.047412 45 H 4.583158 6.842914 5.942481 7.045517 6.646673 46 H 4.597876 5.562342 4.407759 5.911521 3.817292 47 H 2.673531 8.957458 7.718419 9.087694 8.140895 48 H 2.673378 8.041152 6.631901 8.262770 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131072 4.670171 2.395802 0.000000 40 H 4.963726 6.182560 6.006875 4.954178 0.000000 41 H 4.503585 6.272922 4.732643 2.501318 4.303077 42 H 6.195797 7.015677 4.496998 5.225850 4.232048 43 H 6.849296 5.675184 6.556676 8.260949 9.374986 44 H 7.091295 8.242623 3.648787 4.462445 6.722096 45 H 7.969812 6.712234 7.409276 9.222959 11.206600 46 H 5.513253 4.975193 4.239820 5.852975 9.414982 47 H 9.700041 8.515760 8.756409 10.637374 13.289665 48 H 7.821480 7.238545 6.321530 7.909400 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990848 0.000000 43 H 10.432563 7.585266 0.000000 44 H 5.411261 4.166685 9.274849 0.000000 45 H 11.589527 9.336308 2.281886 10.236930 0.000000 46 H 8.334116 7.931648 4.777180 7.398111 4.298750 47 H 13.104856 11.244237 4.716769 11.428419 2.459644 48 H 10.351443 10.131989 6.331947 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3055644817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2512996495 Hartrees. ------------------------------------------------------------------------------ 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= 48. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99419.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3653 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 813 243. Error on total polarization charges = 0.01021 SCF Done: E(RAPFD) = -1794.26216050 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 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 0.000001467 -0.000001669 -0.000001247 2 9 0.000000950 -0.000001186 0.000001200 3 9 -0.000000530 0.000000921 0.000002595 4 8 -0.000000567 0.000000874 0.000000715 5 7 0.000000318 -0.000000181 0.000001847 6 7 0.000000161 -0.000000285 -0.000001547 7 7 -0.000000226 0.000000315 0.000002568 8 7 -0.000000130 -0.000000558 0.000004027 9 7 -0.000000755 0.000001107 -0.000003247 10 6 -0.000000127 0.000000246 0.000000422 11 6 0.000000191 -0.000000450 -0.000000698 12 6 0.000000353 -0.000000840 0.000001105 13 6 -0.000000043 0.000000263 0.000001309 14 6 -0.000000405 0.000000697 -0.000001165 15 6 0.000000131 -0.000000544 -0.000001189 16 6 0.000000247 -0.000000259 0.000001001 17 6 -0.000000833 0.000001130 0.000001352 18 6 0.000000935 -0.000000559 -0.000001400 19 6 -0.000000154 -0.000000148 0.000001571 20 6 -0.000000903 0.000001317 0.000001972 21 6 0.000000452 -0.000000822 0.000003402 22 6 0.000000952 -0.000001518 -0.000001995 23 6 -0.000000563 0.000000612 0.000002247 24 6 0.000000143 -0.000000357 -0.000002153 25 6 0.000000575 -0.000000126 0.000003472 26 6 0.000000300 -0.000000756 -0.000002754 27 6 -0.000000374 0.000000394 -0.000001499 28 6 0.000000386 -0.000000346 -0.000003085 29 6 -0.000000646 0.000000967 -0.000002269 30 6 -0.000000336 0.000000340 -0.000002528 31 6 -0.000000404 0.000000964 -0.000003129 32 1 0.000000454 -0.000000740 -0.000000536 33 1 0.000000562 -0.000000817 0.000000806 34 1 0.000000943 -0.000001264 0.000001164 35 1 -0.000000737 0.000001023 -0.000001283 36 1 -0.000000590 0.000000818 -0.000000893 37 1 -0.000000207 0.000000314 -0.000002038 38 1 -0.000000568 0.000000750 0.000001242 39 1 -0.000001174 0.000001596 0.000001267 40 1 0.000000468 -0.000000632 0.000001904 41 1 -0.000001378 0.000001975 0.000002237 42 1 0.000000978 -0.000001545 0.000003070 43 1 0.000001375 -0.000002096 -0.000002212 44 1 -0.000000602 0.000000746 0.000004128 45 1 0.000001057 -0.000001388 -0.000002966 46 1 -0.000000663 0.000000898 -0.000001426 47 1 0.000000565 -0.000000738 -0.000003475 48 1 -0.000001049 0.000001554 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004128 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000088 Search for a local minimum. Step number 270 out of a maximum of 270 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 270 DE= 4.27D-11 DEPred=-8.61D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00205 0.00367 0.00436 0.00636 Eigenvalues --- 0.00667 0.01025 0.01328 0.01483 0.01547 Eigenvalues --- 0.01828 0.01900 0.01919 0.02052 0.02063 Eigenvalues --- 0.02125 0.02130 0.02165 0.02173 0.02180 Eigenvalues --- 0.02186 0.02197 0.02201 0.02222 0.02240 Eigenvalues --- 0.02245 0.02257 0.02268 0.02306 0.02473 Eigenvalues --- 0.02510 0.02516 0.02796 0.03533 0.04032 Eigenvalues --- 0.04899 0.05011 0.05361 0.05633 0.05656 Eigenvalues --- 0.05682 0.05903 0.06165 0.06619 0.06968 Eigenvalues --- 0.07867 0.08491 0.08621 0.09228 0.12595 Eigenvalues --- 0.14176 0.14728 0.15651 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16043 Eigenvalues --- 0.16073 0.16097 0.16162 0.16394 0.17194 Eigenvalues --- 0.17842 0.20227 0.21287 0.21875 0.22251 Eigenvalues --- 0.22616 0.22890 0.23181 0.23926 0.24234 Eigenvalues --- 0.24589 0.24764 0.24949 0.25015 0.25259 Eigenvalues --- 0.25524 0.25807 0.25982 0.26535 0.27520 Eigenvalues --- 0.28323 0.28722 0.31004 0.31928 0.32454 Eigenvalues --- 0.33110 0.33868 0.34296 0.34454 0.34464 Eigenvalues --- 0.34557 0.34717 0.34899 0.35111 0.35337 Eigenvalues --- 0.35367 0.35414 0.35471 0.35492 0.35556 Eigenvalues --- 0.35603 0.35899 0.36068 0.36227 0.36613 Eigenvalues --- 0.37306 0.41388 0.42301 0.42456 0.42973 Eigenvalues --- 0.43684 0.44763 0.45236 0.46011 0.46192 Eigenvalues --- 0.46612 0.47084 0.47336 0.47479 0.47744 Eigenvalues --- 0.48858 0.49442 0.49775 0.51476 0.52858 Eigenvalues --- 0.53214 0.54051 0.55539 0.56508 0.61555 Eigenvalues --- 0.63341 0.66899 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.95160462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99754341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008538 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 3.30567 0.00000 0.00000 0.00000 0.00000 3.30567 R2 3.23638 -0.00000 0.00000 -0.00000 -0.00000 3.23638 R3 2.55804 0.00000 0.00000 0.00000 0.00000 2.55804 R4 2.53722 -0.00000 0.00000 -0.00000 -0.00000 2.53721 R5 2.66271 -0.00000 0.00000 -0.00000 -0.00000 2.66271 R6 1.84557 -0.00000 0.00000 -0.00000 -0.00000 1.84556 R7 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R8 2.73014 -0.00000 0.00000 0.00000 0.00000 2.73014 R9 2.53381 0.00000 0.00000 0.00000 0.00000 2.53381 R10 2.45188 0.00000 0.00000 -0.00000 -0.00000 2.45188 R11 2.59986 0.00000 0.00000 0.00000 0.00000 2.59986 R12 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50114 R13 2.50203 -0.00000 0.00000 -0.00000 -0.00000 2.50203 R14 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R15 2.19871 0.00000 0.00000 0.00000 0.00000 2.19871 R16 2.94148 0.00000 0.00000 0.00000 0.00000 2.94148 R17 2.92866 -0.00000 0.00000 -0.00000 -0.00000 2.92866 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89073 -0.00000 0.00000 -0.00000 -0.00000 2.89073 R20 2.83983 0.00000 0.00000 -0.00000 -0.00000 2.83983 R21 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R22 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 R23 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R24 2.63685 -0.00000 0.00000 -0.00000 -0.00000 2.63685 R25 2.63783 0.00000 0.00000 0.00000 0.00000 2.63783 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R30 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59527 -0.00000 0.00000 -0.00000 -0.00000 2.59527 R33 2.77365 -0.00000 0.00000 -0.00000 -0.00000 2.77364 R34 2.62429 -0.00000 0.00000 -0.00000 -0.00000 2.62429 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00000 0.00000 0.00000 2.62265 R37 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65239 -0.00000 0.00000 -0.00000 -0.00000 2.65239 R42 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R43 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R44 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R45 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R46 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R47 2.65192 -0.00000 0.00000 -0.00000 -0.00000 2.65192 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69967 0.00000 0.00000 0.00000 0.00000 2.69967 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.85987 0.00000 0.00000 0.00000 0.00000 1.85988 A3 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91263 A5 2.26713 -0.00000 0.00000 -0.00000 -0.00000 2.26713 A6 1.95548 0.00000 0.00000 0.00000 0.00000 1.95548 A7 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A8 1.79059 -0.00000 0.00000 -0.00000 -0.00000 1.79059 A9 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A11 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A14 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A15 1.94097 0.00000 0.00000 -0.00000 -0.00000 1.94097 A16 1.94614 -0.00000 0.00000 -0.00000 -0.00000 1.94614 A17 1.85775 -0.00000 0.00000 -0.00000 -0.00000 1.85775 A18 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A19 1.90705 -0.00000 0.00000 0.00000 0.00000 1.90705 A20 1.88364 0.00000 0.00000 0.00000 0.00000 1.88365 A21 1.91749 -0.00000 0.00000 -0.00000 -0.00000 1.91749 A22 1.90181 0.00000 0.00000 -0.00000 -0.00000 1.90181 A23 1.88256 0.00000 0.00000 0.00000 0.00000 1.88257 A24 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89965 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A27 2.14242 -0.00000 0.00000 -0.00000 -0.00000 2.14242 A28 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.03460 -0.00000 0.00000 -0.00000 -0.00000 2.03460 A30 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A31 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A32 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A33 1.89850 -0.00000 0.00000 -0.00000 -0.00000 1.89850 A34 1.89647 -0.00000 0.00000 -0.00000 -0.00000 1.89647 A35 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A36 1.98366 -0.00000 0.00000 -0.00000 -0.00000 1.98366 A37 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A38 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A39 2.08189 -0.00000 0.00000 -0.00000 -0.00000 2.08189 A40 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A41 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A42 2.13213 -0.00000 0.00000 -0.00000 -0.00000 2.13213 A43 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A44 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A45 2.00211 -0.00000 0.00000 -0.00000 -0.00000 2.00211 A46 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20632 A48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 A49 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11132 A50 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A51 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A54 1.92673 -0.00000 0.00000 -0.00000 -0.00000 1.92673 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21507 0.00000 0.00000 0.00000 0.00000 2.21507 A57 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A58 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10895 A59 2.25263 -0.00000 0.00000 0.00000 0.00000 2.25263 A60 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A64 2.08274 -0.00000 0.00000 0.00000 0.00000 2.08274 A65 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A66 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A67 2.12245 -0.00000 0.00000 0.00000 0.00000 2.12245 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A70 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A71 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A72 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A73 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A74 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A75 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A76 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A77 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A78 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A79 2.10234 0.00000 0.00000 0.00000 0.00000 2.10234 A80 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A81 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A82 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A83 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D2 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D3 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D4 3.12613 0.00000 0.00000 0.00001 0.00001 3.12614 D5 -2.85269 -0.00000 0.00000 -0.00000 -0.00000 -2.85269 D6 -0.76817 0.00000 0.00000 -0.00000 -0.00000 -0.76817 D7 1.34184 -0.00000 0.00000 -0.00000 -0.00000 1.34184 D8 3.00596 -0.00000 0.00000 -0.00002 -0.00002 3.00594 D9 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01325 D10 -1.01196 -0.00000 0.00000 -0.00001 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D47 1.20624 -0.00000 0.00000 0.00001 0.00001 1.20625 D48 -3.05633 0.00000 0.00000 -0.00000 -0.00000 -3.05634 D49 0.07415 0.00000 0.00000 -0.00000 -0.00000 0.07415 D50 1.15649 -0.00000 0.00000 -0.00000 -0.00000 1.15649 D51 -1.99621 -0.00000 0.00000 -0.00000 -0.00000 -1.99621 D52 -0.95500 -0.00000 0.00000 -0.00001 -0.00001 -0.95501 D53 2.17548 -0.00000 0.00000 -0.00000 -0.00000 2.17548 D54 1.11581 0.00000 0.00000 -0.00001 -0.00001 1.11580 D55 -0.98268 0.00000 0.00000 -0.00001 -0.00001 -0.98269 D56 -3.07509 0.00000 0.00000 -0.00001 -0.00001 -3.07511 D57 -1.05331 0.00000 0.00000 -0.00001 -0.00001 -1.05332 D58 3.13138 0.00000 0.00000 -0.00001 -0.00001 3.13137 D59 1.03897 0.00000 0.00000 -0.00001 -0.00001 1.03896 D60 -3.12169 -0.00000 0.00000 -0.00001 -0.00001 -3.12170 D61 1.06300 -0.00000 0.00000 -0.00001 -0.00001 1.06299 D62 -1.02941 -0.00000 0.00000 -0.00001 -0.00001 -1.02942 D63 1.87958 -0.00000 0.00000 -0.00006 -0.00006 1.87952 D64 -1.25059 -0.00000 0.00000 -0.00006 -0.00006 -1.25065 D65 -2.23746 -0.00000 0.00000 -0.00006 -0.00006 -2.23752 D66 0.91556 -0.00000 0.00000 -0.00006 -0.00006 0.91550 D67 -0.15483 -0.00000 0.00000 -0.00006 -0.00006 -0.15489 D68 2.99819 -0.00000 0.00000 -0.00006 -0.00006 2.99813 D69 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D70 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D71 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D72 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D73 -3.12865 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D74 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D75 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D77 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D80 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D81 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D82 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D83 3.13571 0.00000 0.00000 -0.00000 -0.00000 3.13571 D84 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D85 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D86 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12634 D87 3.13042 0.00000 0.00000 0.00001 0.00001 3.13043 D88 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D89 -2.96710 -0.00000 0.00000 -0.00005 -0.00005 -2.96714 D90 0.17657 -0.00000 0.00000 -0.00005 -0.00005 0.17653 D91 0.18919 -0.00000 0.00000 -0.00006 -0.00006 0.18914 D92 -2.95032 -0.00000 0.00000 -0.00006 -0.00006 -2.95038 D93 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D100 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D101 -3.13161 -0.00000 0.00000 -0.00001 -0.00001 -3.13162 D102 0.02265 -0.00000 0.00000 -0.00001 -0.00001 0.02265 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12101 -0.00000 0.00000 -0.00001 -0.00001 -3.12102 D105 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D106 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D107 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D108 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D109 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D111 3.12482 -0.00000 0.00000 0.00000 0.00000 3.12483 D112 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D113 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D115 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D116 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D117 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D118 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D119 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D120 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D124 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.870442D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7493 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7126 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3537 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3426 -DE/DX = 0.0 ! ! R5 R(4,10) 1.409 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4447 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.324 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1635 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4946 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.563 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.839 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5854 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8969 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0409 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6181 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5932 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6607 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9123 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9251 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1609 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4043 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7515 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2093 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5055 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4411 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3426 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2657 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9249 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8638 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9657 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8631 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8422 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0121 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2458 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7517 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6715 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5739 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1851 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4973 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1672 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7762 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6595 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5056 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6553 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5298 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.812 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2836 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2213 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4936 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1619 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9108 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9262 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7124 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8698 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.413 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3749 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9699 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6551 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3924 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5993 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0083 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3935 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6901 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9143 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0958 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8341 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0664 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5303 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4669 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0028 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7307 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3323 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9369 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7975 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6073 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5939 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7834 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3012 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9115 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8085 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8113 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3798 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.712 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3991 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8879 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6815 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4552 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8632 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0762 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9327 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9909 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.998 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9806 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.295 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1184 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2501 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1147 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4473 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.0127 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8815 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2278 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7589 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9816 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.1792 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6656 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5221 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.3171 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.8307 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1751 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3126 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5194 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9682 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2497 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1412 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0506 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2038 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1189 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4742 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0175 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4958 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5548 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8612 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.6043 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.0167 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5202 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.2408 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.6198 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.8433 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0284 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3506 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.8876 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8664 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.3701 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.2759 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.2669 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4966 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.4092 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7446 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.9811 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.1131 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1152 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.2485 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.2618 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3745 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7179 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.6458 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9307 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3042 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1906 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3507 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4144 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.528 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8602 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9049 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9814 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6886 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6569 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2004 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4541 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.8743 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.7801 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4061 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1312 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7942 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2569 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2588 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.1195 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1429 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4789 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7149 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1484 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1687 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6946 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0485 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9587 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6629 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3443 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1716 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1259 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3603 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0628 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.0048 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.1142 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.8368 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.0442 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9577 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.041 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0953 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9034 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8535 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1452 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1394 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8619 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4286 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2975 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4528 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.821 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5268 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2663 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3575 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8493 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2443 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.885 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0395 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6013 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0556 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8155 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8455 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0256 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.065 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9069 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5776 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2644 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1588 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9994 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9693 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761138 -1.634627 2.626965 2 9 0 -3.562397 -1.014988 1.752426 3 9 0 -6.953971 -0.905600 -1.479304 4 8 0 -0.769888 0.274406 -1.204649 5 7 0 -2.137331 1.986084 0.763332 6 7 0 1.555953 -1.069001 0.257762 7 7 0 -1.854309 2.696410 -0.350237 8 7 0 -3.725068 3.486016 0.631372 9 7 0 8.612464 0.930605 -1.744874 10 6 0 -1.497532 -0.216585 -0.102439 11 6 0 -0.873336 -1.583197 0.304556 12 6 0 -1.380399 0.793581 1.067035 13 6 0 -2.971693 -0.418615 -0.466270 14 6 0 -0.802356 -2.536718 -0.889500 15 6 0 0.488935 -1.406947 0.914054 16 6 0 -3.934270 -0.801753 0.468438 17 6 0 -3.417890 -0.209614 -1.772298 18 6 0 2.655408 -0.964876 1.078216 19 6 0 -5.274559 -0.972004 0.160040 20 6 0 -4.752583 -0.369368 -2.133827 21 6 0 -3.259321 2.458876 1.324976 22 6 0 2.411234 -1.234826 2.402460 23 6 0 -5.660634 -0.748161 -1.155013 24 6 0 3.942449 -0.572230 0.492005 25 6 0 -2.835226 3.584360 -0.383868 26 6 0 5.139122 -0.645849 1.221781 27 6 0 3.981902 -0.108038 -0.832013 28 6 0 6.341857 -0.258889 0.652614 29 6 0 5.179289 0.280083 -1.412960 30 6 0 6.366923 0.207657 -0.670661 31 6 0 7.604536 0.605938 -1.262773 32 1 0 -1.531699 -2.009329 1.068487 33 1 0 -0.329669 1.063307 1.196383 34 1 0 -1.763203 0.383646 2.000254 35 1 0 -0.133374 -2.135636 -1.652289 36 1 0 -1.793945 -2.674873 -1.328522 37 1 0 -0.424962 -3.511930 -0.571092 38 1 0 -0.984558 1.224233 -1.279166 39 1 0 -2.686344 0.080420 -2.518312 40 1 0 -5.988809 -1.266196 0.920327 41 1 0 -5.089225 -0.205175 -3.151706 42 1 0 -3.685165 2.035986 2.223800 43 1 0 3.094479 -1.210538 3.240054 44 1 0 -2.900051 4.327746 -1.166288 45 1 0 5.136995 -1.019477 2.240740 46 1 0 3.056233 -0.054314 -1.394936 47 1 0 7.263708 -0.320154 1.221971 48 1 0 5.202740 0.640973 -2.436273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454405 0.000000 3 F 8.770167 4.686025 0.000000 4 O 4.546396 4.266724 6.301645 0.000000 5 N 4.998379 3.466345 6.049072 2.944944 0.000000 6 N 2.562184 5.332395 8.686939 3.058255 4.819698 7 N 5.870449 4.594913 6.344748 2.787847 1.350815 8 N 7.094323 4.641364 5.845260 4.734818 2.188177 9 N 9.345411 12.815758 15.676609 9.420773 11.088879 10 C 3.816029 2.888189 5.669500 1.409044 2.451663 11 C 2.840376 3.106483 6.373023 2.395640 3.814174 12 C 3.593850 2.915784 6.358913 2.408903 1.444730 13 C 4.998081 2.372173 4.137866 2.423515 2.826775 14 C 3.952696 4.112574 6.391462 2.828921 4.996974 15 C 1.749285 4.155694 7.834307 2.983368 4.293326 16 C 5.234479 1.353656 3.594869 3.737733 3.329862 17 C 6.232853 3.618451 3.615815 2.751075 3.590312 18 C 2.536819 6.254452 9.944074 4.298831 5.637168 19 C 6.553962 2.338597 2.347826 4.869083 4.353899 20 C 7.393723 4.115377 2.358401 4.140009 4.558643 21 C 5.883539 3.513161 5.730107 4.167516 1.340834 22 C 1.712618 6.012914 10.143153 5.040690 5.809513 23 C 7.505221 3.595414 1.342636 4.996749 4.854874 24 C 3.975863 7.622821 11.078320 5.079523 6.601691 25 C 7.016892 5.123137 6.190621 3.986866 2.087490 26 C 4.703081 8.725496 12.393798 6.453746 7.751388 27 C 4.966722 8.026102 10.984007 4.781697 6.661493 28 C 6.077429 9.993774 13.481186 7.369583 8.772047 29 C 6.285473 9.386903 12.191237 5.952826 7.821740 30 C 6.759673 10.293571 13.391769 7.157072 8.805764 31 C 8.184271 11.679863 14.638366 8.381186 10.045590 32 H 2.797563 2.362249 6.091838 3.311034 4.052558 33 H 3.242726 3.883172 7.410620 2.565368 2.075257 34 H 3.292186 2.292312 6.380718 3.357084 2.058581 35 H 4.400361 4.960457 6.932782 2.532555 5.180699 36 H 4.822493 3.921081 5.457007 3.124465 5.120379 37 H 3.893413 4.634323 7.088425 3.854440 5.911095 38 H 5.145716 4.566171 6.341147 0.976631 2.465989 39 H 6.426538 4.495174 4.501601 2.331554 3.834339 40 H 6.972097 2.577397 2.611474 5.841756 5.043397 41 H 8.346444 5.199761 2.600923 4.762111 5.370551 42 H 5.779754 3.089613 5.749001 4.832832 2.128672 43 H 2.449533 6.823875 11.105705 6.074025 6.612441 44 H 7.958830 6.123920 6.627229 4.579152 3.128668 45 H 4.435731 8.713087 12.650816 6.959605 8.008242 46 H 4.892907 7.391551 10.046690 3.844927 5.982846 47 H 6.781244 10.861341 14.483855 8.413124 9.690646 48 H 7.109330 9.854696 12.292002 6.109301 8.119326 6 7 8 9 10 6 N 0.000000 7 N 5.116431 0.000000 8 N 6.984049 2.255387 0.000000 9 N 7.602850 10.705906 12.821520 0.000000 10 C 3.190631 2.945205 4.382881 10.306583 0.000000 11 C 2.483552 4.439155 5.825471 10.024957 1.556565 12 C 3.570195 2.419505 3.596733 10.381854 1.549781 13 C 4.631069 3.311403 4.125353 11.732344 1.531777 14 C 3.005332 5.364983 6.865029 10.069400 2.546714 15 C 1.297479 4.891499 6.463654 8.861476 2.529085 16 C 5.500759 4.151338 4.295960 12.857696 2.570217 17 C 5.440478 3.593329 4.419238 12.084298 2.544848 18 C 1.375787 5.981893 7.792341 6.859242 4.381871 19 C 6.831899 5.041403 4.743102 14.145600 3.860762 20 C 6.782832 4.580413 4.854493 13.433752 3.839953 21 C 6.063969 2.199276 1.324018 12.357138 3.507065 22 C 2.314894 6.420811 7.942122 7.768187 4.752871 23 C 7.360571 5.196233 4.986566 14.383585 4.326882 24 C 2.448881 6.707890 8.676382 5.391769 5.483907 25 C 6.430234 1.323550 1.353589 11.829808 4.039283 26 C 3.734634 7.908856 9.797691 4.832220 6.781076 27 C 2.827771 6.492950 8.628795 4.832618 5.528856 28 C 4.870018 8.770214 10.740938 3.509772 7.875780 29 C 4.211877 7.512624 9.682194 3.509990 6.822322 30 C 5.063325 8.595651 10.690707 2.592111 7.896360 31 C 6.457771 9.729982 11.842405 1.163507 9.212522 32 H 3.327925 4.925528 5.933022 10.929879 2.141533 33 H 2.997218 2.717275 4.209215 9.414368 2.165402 34 H 4.020355 3.298785 3.917583 11.044438 2.202765 35 H 2.764024 5.292034 7.051124 9.268229 2.818815 36 H 4.039423 5.459978 6.747368 11.021169 2.763027 37 H 3.252526 6.374581 7.829934 10.138488 3.497047 38 H 3.751701 1.945940 4.034379 9.612800 1.929712 39 H 5.198542 3.498033 4.753686 11.357116 2.708861 40 H 7.576365 5.866061 5.271768 15.004213 4.724331 41 H 7.518581 5.170310 5.458708 13.820472 4.711520 42 H 6.401216 3.227051 2.154067 12.969345 3.907839 43 H 3.358744 7.255683 8.681536 7.738356 5.766001 44 H 7.142042 2.102564 2.149592 12.017210 4.873375 45 H 4.093717 8.330624 10.071032 5.636206 7.081812 46 H 2.451906 5.724622 7.913653 5.653691 4.736418 47 H 5.836861 9.731893 11.644266 3.490803 8.861383 48 H 4.845709 7.640571 9.859538 3.491151 7.146736 11 12 13 14 15 11 C 0.000000 12 C 2.547069 0.000000 13 C 2.520620 2.520448 0.000000 14 C 1.529709 3.905516 3.061292 0.000000 15 C 1.502776 2.891390 3.854613 2.489301 0.000000 16 C 3.163357 3.070125 1.395359 3.829228 4.486600 17 C 3.560169 3.635874 1.395881 3.610508 4.890130 18 C 3.665093 4.402276 5.860725 4.277701 2.217201 19 C 4.445807 4.370859 2.449835 4.852882 5.828857 20 C 4.740005 4.792660 2.440234 4.674404 6.151395 21 C 4.803388 2.523904 3.401654 5.991372 5.400266 22 C 3.912923 4.502696 6.154000 4.781117 2.437255 23 C 5.074037 5.063090 2.795241 5.183851 6.521675 24 C 4.924325 5.525288 6.981923 5.317983 3.577938 25 C 5.570151 3.465558 4.006149 6.469608 6.135780 26 C 6.153826 6.678327 8.287730 6.582860 4.722097 27 C 5.200117 5.759649 6.970129 5.365716 4.115426 28 C 7.343974 7.804657 9.381878 7.655482 5.970183 29 C 6.561703 7.031611 8.235466 6.632379 5.500953 30 C 7.521939 7.961400 9.361823 7.679717 6.298334 31 C 8.895119 9.283979 10.655550 8.982842 7.708570 32 H 1.094815 2.806990 2.638073 2.154946 2.114161 33 H 2.845156 1.092482 3.455546 4.187424 2.617629 34 H 2.745128 1.088800 2.861435 4.219293 3.075416 35 H 2.163787 4.186897 3.522905 1.090987 2.739410 36 H 2.169382 4.235550 2.687241 1.093196 3.442140 37 H 2.165134 4.704651 4.008169 1.093090 2.733462 38 H 3.225246 2.418017 2.703416 3.785472 3.728874 39 H 3.744757 3.881855 2.131041 3.612735 4.906709 40 H 5.162144 5.049916 3.426957 5.638173 6.479277 41 H 5.623025 5.705321 3.426524 5.378747 7.006464 42 H 4.968739 2.862451 3.710875 6.238017 5.567076 43 H 4.949706 5.363118 7.152791 5.830720 3.498245 44 H 6.419518 4.448303 4.798240 7.183162 6.978521 45 H 6.339611 6.865943 8.569699 6.883045 4.849195 46 H 4.546126 5.144309 6.109912 4.615897 3.708378 47 H 8.285434 8.716937 10.374164 8.627448 6.868295 48 H 7.026933 7.458832 8.474963 6.967884 6.135033 16 17 18 19 20 16 C 0.000000 17 C 2.374484 0.000000 18 C 6.619841 6.751355 0.000000 19 C 1.385809 2.786106 7.982949 0.000000 20 C 2.761951 1.391988 8.096307 2.428467 0.000000 21 C 3.438156 4.091343 6.838639 4.145985 4.710851 22 C 6.647813 7.242814 1.373360 8.010551 8.523332 23 C 2.370401 2.387672 8.613411 1.388714 1.387846 24 C 7.880098 7.709290 1.467750 9.231644 9.085138 25 C 4.601338 4.081847 7.278757 5.196790 4.729755 26 C 9.105947 9.076192 2.508231 10.472746 10.449037 27 C 8.052216 7.459984 2.478454 9.349474 8.834831 28 C 10.292104 10.056604 3.777494 11.648703 11.439540 29 C 9.368403 8.618608 3.758438 10.645421 9.979154 30 C 10.413022 9.855470 4.267171 11.730548 11.230193 31 C 11.752562 11.064294 5.695749 13.053175 12.426116 32 H 2.755112 3.855742 4.315419 3.988773 4.828910 33 H 4.123288 4.468837 3.610841 5.446873 5.718831 34 H 2.909495 4.161982 4.710922 4.189725 5.156942 35 H 4.552311 3.809463 4.074757 5.574079 4.968770 36 H 3.364318 2.985236 5.339778 4.150934 3.836327 37 H 4.554220 4.615821 4.323931 5.523076 5.571906 38 H 3.982404 2.867090 4.857859 5.029799 4.179477 39 H 3.355029 1.084350 6.523954 3.870403 2.149298 40 H 2.154308 3.869912 8.650908 1.083854 3.414734 41 H 3.846462 2.167060 8.857129 3.404415 1.084604 42 H 3.346059 4.591618 7.107770 3.979106 5.090582 43 H 7.566523 8.278676 2.219612 8.920996 9.547908 44 H 5.482125 4.606847 7.994546 5.956910 5.141098 45 H 9.245339 9.484008 2.740933 10.617533 10.833431 46 H 7.273098 6.486970 2.665758 8.524212 7.850021 47 H 11.233631 11.093890 4.655401 12.600029 12.476180 48 H 9.695554 8.687901 4.628098 10.914043 10.011031 21 22 23 24 25 21 C 0.000000 22 C 6.852707 0.000000 23 C 4.711872 8.834450 0.000000 24 C 7.857922 2.536434 9.744888 0.000000 25 C 2.089669 7.649413 5.229563 7.998829 0.000000 26 C 8.954541 3.030226 11.058678 1.403574 9.168588 27 C 7.979784 3.768086 9.669156 1.403586 7.765814 28 C 10.001047 4.411827 12.147704 2.425106 10.003185 29 C 9.135292 4.951213 10.891637 2.425923 8.729818 30 C 10.085391 5.212707 12.075195 2.799659 9.806320 31 C 11.320477 6.617608 13.334539 4.228263 10.891836 32 H 4.797428 4.233918 4.856192 5.688927 5.924345 33 H 3.247616 3.774730 6.101612 4.628404 3.889822 34 H 2.645931 4.495235 5.140688 5.978543 4.132535 35 H 6.304379 4.871086 5.720401 4.863596 6.451918 36 H 5.961858 5.803231 4.323611 6.375080 6.415188 37 H 6.875986 4.698002 5.949088 5.370874 7.496783 38 H 3.671572 5.579672 5.076559 5.535316 3.129973 39 H 4.555898 7.206190 3.375134 7.309505 4.105558 40 H 4.635732 8.529855 2.164046 9.964685 5.930760 41 H 5.521449 9.389666 2.146654 9.745897 5.205960 42 H 1.080770 6.920709 4.803159 8.245144 3.149570 43 H 7.583066 1.081193 9.807264 2.945890 8.443060 44 H 3.134987 8.478675 5.778043 8.577850 1.081206 45 H 9.134313 2.739033 11.322259 2.164496 9.572888 46 H 7.321220 4.028629 8.747729 2.148060 6.997963 47 H 10.884289 5.077075 13.148075 3.409861 10.945886 48 H 9.437068 5.892748 11.026524 3.411013 8.802545 26 27 28 29 30 26 C 0.000000 27 C 2.417947 0.000000 28 C 1.385735 2.792179 0.000000 29 C 2.792995 1.386317 2.430772 0.000000 30 C 2.411909 2.411229 1.403336 1.402401 0.000000 31 C 3.717290 3.717364 2.451733 2.451644 1.428604 32 H 6.810465 6.134052 8.076502 7.512413 8.386173 33 H 5.729706 4.906738 6.822987 6.145789 7.004451 34 H 7.021963 6.424151 8.241419 7.736857 8.559422 35 H 6.186999 4.660418 7.124842 5.841007 6.979146 36 H 7.660836 6.339997 8.715111 7.573961 8.679950 37 H 6.510595 5.574496 7.607205 6.818778 7.744349 38 H 6.873965 5.161454 7.720608 6.237173 7.446339 39 H 8.703659 6.880743 9.574880 7.945430 9.240760 40 H 11.149285 10.189558 12.374639 11.513541 12.544625 41 H 11.132864 9.363533 12.047630 10.425982 11.728996 42 H 9.277086 8.527529 10.405588 9.741035 10.619094 43 H 2.927946 4.311004 4.259806 5.312149 5.292812 44 H 9.750273 8.194461 10.476569 9.039920 10.153698 45 H 1.085301 3.406871 2.133619 3.878165 3.390403 46 H 3.396402 1.084726 3.876808 2.149306 3.399099 47 H 2.149406 3.877383 1.085233 3.412909 2.159830 48 H 3.878314 2.150608 3.412999 1.085339 2.158812 31 32 33 34 35 31 C 0.000000 32 H 9.784947 0.000000 33 H 8.319149 3.301867 0.000000 34 H 9.922262 2.578393 1.778530 0.000000 35 H 8.218467 3.061681 4.287971 4.726965 0.000000 36 H 9.954873 2.501474 4.742704 4.520645 1.775697 37 H 9.050309 2.484129 4.905695 4.855741 1.774315 38 H 8.611334 4.033207 2.565759 3.473827 3.486037 39 H 10.380499 4.308756 4.507654 4.621858 3.489780 40 H 13.894238 4.521065 6.126064 4.663043 6.454487 41 H 12.859142 5.806977 6.570259 6.160506 5.525884 42 H 11.902041 4.726176 3.641572 2.544433 6.711313 43 H 6.626889 5.172553 4.590398 5.260760 5.933790 44 H 11.144842 6.857486 4.779712 5.184144 7.047412 45 H 4.583158 6.842914 5.942481 7.045517 6.646673 46 H 4.597876 5.562342 4.407759 5.911521 3.817292 47 H 2.673531 8.957458 7.718419 9.087694 8.140895 48 H 2.673378 8.041152 6.631901 8.262770 6.066160 36 37 38 39 40 36 H 0.000000 37 H 1.774396 0.000000 38 H 3.982533 4.821385 0.000000 39 H 3.131072 4.670171 2.395802 0.000000 40 H 4.963726 6.182560 6.006875 4.954178 0.000000 41 H 4.503585 6.272922 4.732643 2.501318 4.303077 42 H 6.195797 7.015677 4.496998 5.225850 4.232048 43 H 6.849296 5.675184 6.556676 8.260949 9.374986 44 H 7.091295 8.242623 3.648787 4.462445 6.722096 45 H 7.969812 6.712234 7.409276 9.222959 11.206600 46 H 5.513253 4.975193 4.239820 5.852975 9.414982 47 H 9.700041 8.515760 8.756409 10.637374 13.289665 48 H 7.821480 7.238545 6.321530 7.909400 11.838701 41 42 43 44 45 41 H 0.000000 42 H 5.990848 0.000000 43 H 10.432563 7.585266 0.000000 44 H 5.411261 4.166685 9.274849 0.000000 45 H 11.589527 9.336308 2.281886 10.236930 0.000000 46 H 8.334116 7.931648 4.777180 7.398111 4.298750 47 H 13.104856 11.244237 4.716769 11.428419 2.459644 48 H 10.351443 10.131989 6.331947 8.992241 4.963453 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.485016 4.307448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628216 0.0601983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01089 -24.77649 -24.76551 -19.19572 -14.47505 Alpha occ. eigenvalues -- -14.41162 -14.38031 -14.37839 -14.37416 -10.31578 Alpha occ. eigenvalues -- -10.31202 -10.30028 -10.29008 -10.28796 -10.27051 Alpha occ. eigenvalues -- -10.26785 -10.26439 -10.26389 -10.26357 -10.25510 Alpha occ. eigenvalues -- -10.24970 -10.24328 -10.24250 -10.24160 -10.23787 Alpha occ. eigenvalues -- -10.23472 -10.23421 -10.23311 -10.23057 -10.22758 Alpha occ. eigenvalues -- -10.20301 -8.02732 -5.97373 -5.97009 -5.96746 Alpha occ. eigenvalues -- -1.26125 -1.25347 -1.12163 -1.05899 -1.00006 Alpha occ. eigenvalues -- -0.93916 -0.93340 -0.89956 -0.89850 -0.87651 Alpha occ. eigenvalues -- -0.84599 -0.82822 -0.81784 -0.79054 -0.78399 Alpha occ. eigenvalues -- -0.78278 -0.76358 -0.74649 -0.69018 -0.67425 Alpha occ. eigenvalues -- -0.65668 -0.65534 -0.65336 -0.64195 -0.62265 Alpha occ. eigenvalues -- -0.61543 -0.60371 -0.58161 -0.57423 -0.56170 Alpha occ. eigenvalues -- -0.55642 -0.55208 -0.53417 -0.53150 -0.51272 Alpha occ. eigenvalues -- -0.50902 -0.49826 -0.49150 -0.48787 -0.48056 Alpha occ. eigenvalues -- -0.47794 -0.46941 -0.46247 -0.45930 -0.45345 Alpha occ. eigenvalues -- -0.44919 -0.44694 -0.44486 -0.44260 -0.43617 Alpha occ. eigenvalues -- -0.42590 -0.41628 -0.41349 -0.40334 -0.40164 Alpha occ. eigenvalues -- -0.38822 -0.38611 -0.38197 -0.37790 -0.37445 Alpha occ. eigenvalues -- -0.37232 -0.37088 -0.36872 -0.36437 -0.35765 Alpha occ. eigenvalues -- -0.34675 -0.33819 -0.31574 -0.30896 -0.30449 Alpha occ. eigenvalues -- -0.30121 -0.29368 -0.28725 -0.28284 -0.28135 Alpha occ. eigenvalues -- -0.27317 -0.25938 -0.23863 Alpha virt. eigenvalues -- -0.06605 -0.03127 -0.01734 -0.01563 -0.00694 Alpha virt. eigenvalues -- -0.00333 0.01446 0.03147 0.03640 0.04251 Alpha virt. eigenvalues -- 0.08237 0.08930 0.10198 0.10666 0.10899 Alpha virt. eigenvalues -- 0.12535 0.12957 0.13271 0.13913 0.14575 Alpha virt. eigenvalues -- 0.14949 0.15367 0.15626 0.15830 0.16815 Alpha virt. eigenvalues -- 0.17351 0.17600 0.17623 0.18117 0.18488 Alpha virt. eigenvalues -- 0.18959 0.19992 0.20356 0.20876 0.21305 Alpha virt. eigenvalues -- 0.21813 0.22229 0.22629 0.23646 0.24491 Alpha virt. eigenvalues -- 0.25194 0.25396 0.26127 0.27005 0.27500 Alpha virt. eigenvalues -- 0.29053 0.30186 0.30393 0.30705 0.32370 Alpha virt. eigenvalues -- 0.33064 0.33641 0.34352 0.35473 0.36818 Alpha virt. eigenvalues -- 0.37891 0.38280 0.39065 0.40021 0.40516 Alpha virt. eigenvalues -- 0.43589 0.43755 0.44242 0.45384 0.48363 Alpha virt. eigenvalues -- 0.48841 0.50037 0.50404 0.51034 0.51922 Alpha virt. eigenvalues -- 0.51948 0.52174 0.52541 0.53440 0.54154 Alpha virt. eigenvalues -- 0.54249 0.54578 0.54912 0.55426 0.56307 Alpha virt. eigenvalues -- 0.56687 0.57571 0.57845 0.58441 0.58591 Alpha virt. eigenvalues -- 0.58653 0.59238 0.59565 0.59947 0.60362 Alpha virt. eigenvalues -- 0.61262 0.61416 0.62162 0.62271 0.63381 Alpha virt. eigenvalues -- 0.63817 0.64673 0.65265 0.65736 0.65813 Alpha virt. eigenvalues -- 0.65940 0.66402 0.66613 0.67257 0.67988 Alpha virt. eigenvalues -- 0.68930 0.70184 0.71233 0.72152 0.72835 Alpha virt. eigenvalues -- 0.72936 0.74089 0.74827 0.75018 0.76359 Alpha virt. eigenvalues -- 0.76968 0.77469 0.78445 0.78747 0.79102 Alpha virt. eigenvalues -- 0.79296 0.79869 0.80224 0.80969 0.81337 Alpha virt. eigenvalues -- 0.82095 0.82610 0.82912 0.83190 0.83890 Alpha virt. eigenvalues -- 0.84217 0.84482 0.84834 0.85951 0.86431 Alpha virt. eigenvalues -- 0.87084 0.87244 0.88250 0.88450 0.88737 Alpha virt. eigenvalues -- 0.88991 0.89796 0.90520 0.90627 0.91531 Alpha virt. eigenvalues -- 0.92215 0.93452 0.93830 0.95082 0.95736 Alpha virt. eigenvalues -- 0.95886 0.96916 0.98160 0.98382 0.98991 Alpha virt. eigenvalues -- 0.99969 1.00159 1.00813 1.02058 1.02760 Alpha virt. eigenvalues -- 1.04211 1.04788 1.05478 1.07386 1.09184 Alpha virt. eigenvalues -- 1.09786 1.11776 1.12701 1.13307 1.14070 Alpha virt. eigenvalues -- 1.15308 1.16100 1.16783 1.17158 1.17947 Alpha virt. eigenvalues -- 1.19167 1.19683 1.21225 1.21900 1.22264 Alpha virt. eigenvalues -- 1.23217 1.23585 1.24447 1.25431 1.27228 Alpha virt. eigenvalues -- 1.28062 1.28726 1.29593 1.30942 1.31507 Alpha virt. eigenvalues -- 1.32216 1.32698 1.34395 1.35100 1.36090 Alpha virt. eigenvalues -- 1.36715 1.37021 1.37320 1.37804 1.38182 Alpha virt. eigenvalues -- 1.38407 1.39163 1.39556 1.40161 1.41736 Alpha virt. eigenvalues -- 1.42969 1.43310 1.43420 1.44798 1.45424 Alpha virt. eigenvalues -- 1.46176 1.47671 1.48568 1.49311 1.50234 Alpha virt. eigenvalues -- 1.51548 1.52056 1.52258 1.53435 1.54319 Alpha virt. eigenvalues -- 1.57587 1.59303 1.61197 1.62448 1.63040 Alpha virt. eigenvalues -- 1.64499 1.66086 1.67646 1.68672 1.70501 Alpha virt. eigenvalues -- 1.72110 1.73230 1.74865 1.75060 1.75281 Alpha virt. eigenvalues -- 1.76397 1.76988 1.77293 1.78478 1.79733 Alpha virt. eigenvalues -- 1.80288 1.80641 1.80984 1.81500 1.81820 Alpha virt. eigenvalues -- 1.82425 1.83017 1.84944 1.85747 1.86106 Alpha virt. eigenvalues -- 1.87360 1.88357 1.89176 1.90112 1.91381 Alpha virt. eigenvalues -- 1.91618 1.92336 1.92722 1.93133 1.93253 Alpha virt. eigenvalues -- 1.93485 1.94049 1.95424 1.95868 1.96567 Alpha virt. eigenvalues -- 1.96770 1.97823 1.98054 1.98906 2.00328 Alpha virt. eigenvalues -- 2.00879 2.01175 2.02805 2.03963 2.05150 Alpha virt. eigenvalues -- 2.05298 2.06216 2.06467 2.06808 2.08329 Alpha virt. eigenvalues -- 2.08814 2.09728 2.10717 2.11286 2.12160 Alpha virt. eigenvalues -- 2.12417 2.12997 2.14876 2.15423 2.16083 Alpha virt. eigenvalues -- 2.18089 2.18879 2.20718 2.21939 2.22864 Alpha virt. eigenvalues -- 2.23994 2.24533 2.24927 2.25783 2.26129 Alpha virt. eigenvalues -- 2.27165 2.27544 2.28161 2.28882 2.29426 Alpha virt. eigenvalues -- 2.30051 2.31051 2.31425 2.32878 2.33134 Alpha virt. eigenvalues -- 2.35220 2.35459 2.35807 2.37313 2.38017 Alpha virt. eigenvalues -- 2.39164 2.39940 2.40188 2.41062 2.41381 Alpha virt. eigenvalues -- 2.42210 2.44137 2.45312 2.45986 2.46918 Alpha virt. eigenvalues -- 2.47944 2.48986 2.49238 2.50211 2.50331 Alpha virt. eigenvalues -- 2.50753 2.52603 2.53887 2.54203 2.55815 Alpha virt. eigenvalues -- 2.56743 2.57271 2.58078 2.58571 2.58803 Alpha virt. eigenvalues -- 2.58834 2.59430 2.60193 2.61123 2.61424 Alpha virt. eigenvalues -- 2.62022 2.64313 2.64706 2.66005 2.66041 Alpha virt. eigenvalues -- 2.67128 2.68779 2.69386 2.69744 2.70252 Alpha virt. eigenvalues -- 2.72057 2.73237 2.75143 2.75805 2.76404 Alpha virt. eigenvalues -- 2.77599 2.78670 2.79691 2.80515 2.82317 Alpha virt. eigenvalues -- 2.83351 2.83618 2.84326 2.86982 2.89032 Alpha virt. eigenvalues -- 2.90183 2.91738 2.91802 2.94208 2.94802 Alpha virt. eigenvalues -- 2.97794 2.98241 3.02288 3.05010 3.05390 Alpha virt. eigenvalues -- 3.05767 3.07022 3.08999 3.11197 3.13056 Alpha virt. eigenvalues -- 3.14437 3.18587 3.19534 3.19877 3.20274 Alpha virt. eigenvalues -- 3.24498 3.26037 3.26975 3.31247 3.32443 Alpha virt. eigenvalues -- 3.36085 3.36741 3.39583 3.40814 3.46539 Alpha virt. eigenvalues -- 3.47439 3.48083 3.48600 3.50936 3.52584 Alpha virt. eigenvalues -- 3.54758 3.56621 3.57968 3.78739 3.82168 Alpha virt. eigenvalues -- 3.84368 3.97647 4.04188 4.06610 4.09362 Alpha virt. eigenvalues -- 4.10220 4.11131 4.14870 4.16418 4.16596 Alpha virt. eigenvalues -- 4.19119 4.19586 4.24694 4.29056 4.32966 Alpha virt. eigenvalues -- 4.37554 4.38526 4.42875 4.43519 4.44955 Alpha virt. eigenvalues -- 4.45318 4.49726 4.53411 4.61657 4.64833 Alpha virt. eigenvalues -- 4.65468 4.77039 4.88125 4.91735 5.31971 Alpha virt. eigenvalues -- 5.73912 Condensed to atoms (all 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18 C -0.000067 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000140 0.363624 0.005265 -0.000023 20 C 0.000002 -0.000069 -0.027640 0.005110 0.373945 0.000008 21 C 0.000000 0.001231 -0.000001 0.000003 0.000000 0.392099 22 C -0.000051 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002878 -0.028946 -0.034863 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000500 0.000038 -0.000000 0.000000 0.005409 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 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 -0.004162 -0.000183 -0.000018 0.000004 0.000000 -0.000007 33 H 0.000000 0.000477 -0.000020 -0.000000 -0.000000 -0.000061 34 H -0.000008 0.000099 -0.000037 -0.000001 -0.000000 0.001592 35 H -0.026939 -0.000151 0.000061 0.000000 -0.000000 0.000000 36 H -0.026369 -0.000050 0.000010 -0.000001 -0.000003 0.000000 37 H 0.553916 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.347878 -0.000282 -0.000000 0.000001 -0.000020 39 H 0.000007 -0.000282 0.520743 0.000010 -0.004273 0.000000 40 H 0.000000 -0.000000 0.000010 0.506358 -0.000107 0.000015 41 H 0.000000 0.000001 -0.004273 -0.000107 0.520555 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000015 -0.000000 0.465467 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000003 -0.000000 -0.000000 -0.000099 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028934 0.000000 -0.000040 0.000120 -0.000000 -0.000000 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 0.000000 4 O -0.000000 0.000005 0.000000 0.000532 -0.000000 -0.000000 5 N 0.000000 0.004996 0.000000 -0.000000 0.000000 0.000000 6 N 0.003882 -0.000000 0.000011 0.016687 0.000001 -0.000003 7 N 0.000000 -0.047057 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039949 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000536 0.000528 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000137 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002415 -0.000000 -0.000000 -0.000410 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000019 -0.000000 0.000000 0.000000 0.000000 18 C -0.005744 0.000000 -0.010121 -0.010868 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005929 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363939 -0.000000 0.004595 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005571 0.000000 -0.034201 -0.040645 0.002609 0.002835 25 C 0.000000 0.404229 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002410 -0.000000 0.374367 0.004522 -0.027467 0.000446 27 C -0.000180 0.000000 0.004523 0.375811 0.000513 -0.027837 28 C 0.000071 -0.000000 -0.032074 0.000410 0.379880 0.003826 29 C 0.000002 -0.000000 0.000477 -0.034023 0.003750 0.380613 30 C 0.000000 0.000000 0.003386 0.003609 -0.039326 -0.040252 31 C 0.000000 0.000000 -0.000196 -0.000182 -0.005269 -0.005426 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000024 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000171 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462397 -0.000000 0.002107 -0.000009 -0.000001 0.000000 44 H -0.000000 0.496441 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002107 -0.000000 0.531395 -0.000127 -0.004150 0.000014 46 H -0.000009 -0.000000 -0.000127 0.521029 0.000014 -0.004186 47 H -0.000001 0.000000 -0.004150 0.000014 0.515987 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004186 -0.000127 0.517477 Mulliken charges: 1 1 S 0.308094 2 F -0.301118 3 F -0.298306 4 O -0.579972 5 N -0.281707 6 N -0.464058 7 N -0.327451 8 N -0.514737 9 N -0.539716 10 C 0.216950 11 C -0.151039 12 C -0.119884 13 C -0.012435 14 C -0.382390 15 C 0.036576 16 C 0.340584 17 C -0.150789 18 C 0.253302 19 C -0.240789 20 C -0.191657 21 C 0.273034 22 C -0.391428 23 C 0.360920 24 C 0.054331 25 C 0.208327 26 C -0.157197 27 C -0.147207 28 C -0.117755 29 C -0.111997 30 C 0.037970 31 C 0.280327 32 H 0.164910 33 H 0.198553 34 H 0.185551 35 H 0.161632 36 H 0.144613 37 H 0.145978 38 H 0.349505 39 H 0.162589 40 H 0.180333 41 H 0.166743 42 H 0.199501 43 H 0.203254 44 H 0.175638 45 H 0.160035 46 H 0.166926 47 H 0.173209 48 H 0.172244 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308094 2 F -0.301118 3 F -0.298306 4 O -0.230467 5 N -0.281707 6 N -0.464058 7 N -0.327451 8 N -0.514737 9 N -0.539716 10 C 0.216950 11 C 0.013872 12 C 0.264220 13 C -0.012435 14 C 0.069833 15 C 0.036576 16 C 0.340584 17 C 0.011800 18 C 0.253302 19 C -0.060456 20 C -0.024914 21 C 0.472535 22 C -0.188173 23 C 0.360920 24 C 0.054331 25 C 0.383965 26 C 0.002838 27 C 0.019719 28 C 0.055454 29 C 0.060247 30 C 0.037970 31 C 0.280327 Electronic spatial extent (au): = 17227.8652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2465 Y= -3.2091 Z= 5.5410 Tot= 8.2781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6393 YY= -189.2072 ZZ= -165.1371 XY= -4.1074 XZ= 26.6773 YZ= -5.9891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6448 YY= 12.7873 ZZ= 36.8575 XY= -4.1074 XZ= 26.6773 YZ= -5.9891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -603.4692 YYY= 15.2327 ZZZ= -35.6468 XYY= 8.5155 XXY= -146.1250 XXZ= 237.0344 XZZ= -33.0409 YZZ= 15.4053 YYZ= -33.8699 XYZ= 23.2581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25429.3008 YYYY= -2721.0638 ZZZZ= -1969.3090 XXXY= -547.1609 XXXZ= 1754.3227 YYYX= 414.7481 YYYZ= 80.8841 ZZZX= 80.5052 ZZZY= 160.0973 XXYY= -3824.6964 XXZZ= -3408.4759 YYZZ= -782.2359 XXYZ= 91.8480 YYXZ= 60.5372 ZZXY= -22.1058 N-N= 3.111251299649D+03 E-N=-1.042263263067D+04 KE= 1.781276777478D+03 WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 5 14:07:45 2023. Job cpu time: 1 days 17 hours 3 minutes 51.6 seconds. Elapsed time: 0 days 10 hours 16 minutes 44.5 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1